#METABOLOMICS WORKBENCH lizhu_20250212_000701 DATATRACK_ID:5619 STUDY_ID:ST003768 ANALYSIS_ID:AN006185 PROJECT_ID:PR002322
VERSION 1
CREATED_ON February 27, 2025, 8:48 am
#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:LABORATORY Chinese medicine resources and Chinese veterinary medicine innovation team
PR:LAST_NAME Li
PR:FIRST_NAME Zhu
PR:ADDRESS 1 Nongda Road, Changsha City, Hunan Province
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
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 - G-3d-1 data:3 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117766a_a_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117766a_a_N.wiff
SUBJECT_SAMPLE_FACTORS - G-3d-2 data:3 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117766a_b_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117766a_b_N.wiff
SUBJECT_SAMPLE_FACTORS - G-3d-3 data:3 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117766a_c_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117766a_c_N.wiff
SUBJECT_SAMPLE_FACTORS - G-3d-4 data:3 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117766a_d_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117766a_d_N.wiff
SUBJECT_SAMPLE_FACTORS - G-3d-5 data:3 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117766a_e_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117766a_e_N.wiff
SUBJECT_SAMPLE_FACTORS - G-3d-6 data:3 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117766a_f_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117766a_f_N.wiff
SUBJECT_SAMPLE_FACTORS - G-9d-1 data:9 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117772a_a_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117772a_a_N.wiff
SUBJECT_SAMPLE_FACTORS - G-9d-2 data:9 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117772a_b_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117772a_b_N.wiff
SUBJECT_SAMPLE_FACTORS - G-9d-3 data:9 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117772a_c_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117772a_c_N.wiff
SUBJECT_SAMPLE_FACTORS - G-9d-4 data:9 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117772a_d_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117772a_d_N.wiff
SUBJECT_SAMPLE_FACTORS - G-9d-5 data:9 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117772a_e_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117772a_e_N.wiff
SUBJECT_SAMPLE_FACTORS - G-9d-6 data:9 day | Sample source:root RAW_FILE_NAME(rawdara filename)=T22117772a_f_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117772a_f_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-3d-1 data:3 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117778b_a_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117778b_a_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-3d-2 data:3 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117778b_b_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117778b_b_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-3d-3 data:3 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117778b_c_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117778b_c_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-3d-4 data:3 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117778b_d_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117778b_d_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-3d-5 data:3 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117778b_e_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117778b_e_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-3d-6 data:3 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117778b_f_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117778b_f_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-9d-1 data:9 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117784b_a_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117784b_a_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-9d-2 data:9 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117784b_b_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117784b_b_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-9d-3 data:9 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117784b_c_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117784b_c_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-9d-4 data:9 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117784b_d_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117784b_d_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-9d-5 data:9 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117784b_e_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117784b_e_N.wiff
SUBJECT_SAMPLE_FACTORS - Y-9d-6 data:9 day | Sample source:leaf RAW_FILE_NAME(rawdara filename)=T22117784b_f_P.wiff; RAW_FILE_NAME(rawdatafilename)=T22117784b_f_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 Plant
#TREATMENT
TR:TREATMENT_SUMMARY Immediately post-collection, samples were submerged in liquid nitrogen to halt
TR:TREATMENT_SUMMARY metabolic activities and maintain biochemical integrity.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Each sample was subsequently finely ground in liquid nitrogen, and the resulting
SP:SAMPLEPREP_SUMMARY homogenized tissue was divided into aliquots: one for RNA extraction, another
SP:SAMPLEPREP_SUMMARY for protein isolation, and additional portions for Untargeted metabolomics
SP:SAMPLEPREP_SUMMARY analysis. This meticulous division guarantees consistent and comparative
SP:SAMPLEPREP_SUMMARY datasets across transcriptomic, proteomic, and metabolomic analyses.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME LC20 Ultra High Performance Liquid Chromatograph (Shimadzu)
CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
CH:SOLVENT_A 100% Ultrapure water; 0.1% Formic acid
CH:SOLVENT_B 100% Acetonitrile (0.1% formic acid)
CH:FLOW_GRADIENT At the beginning of the analysis (0 minutes), the analysis was performed at A
CH:FLOW_GRADIENT flow rate of 0.4 mL/min with a ratio of 95% solvent A and 5% solvent B. Over the
CH:FLOW_GRADIENT next 11 minutes, the proportion of solvent A gradually decreases to 10%, while
CH:FLOW_GRADIENT the proportion of solvent B correspondingly increases to 90% and maintains this
CH:FLOW_GRADIENT proportion until 12 minutes. At 12.1 minutes, the solvent ratio is quickly
CH:FLOW_GRADIENT adjusted back to the initial condition, i.e. 95% for solvent A and 5% for
CH:FLOW_GRADIENT solvent B, and maintained until 14 minutes in preparation for the next analysis
CH:FLOW_GRADIENT run.
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 POSITIVE
MS:MS_COMMENTS In the positive and negative ion mode of mass spectrometry analysis, the mass
MS:MS_COMMENTS spectrum conditions are fine-tuned to ensure accuracy. Specifically, the
MS:MS_COMMENTS ionization voltage is set to 5500 volts in ESI+ mode and -4500 volts in
MS:MS_COMMENTS ESI-mode. The atomizer gas pressure is uniformly adjusted to 50psi to achieve a
MS:MS_COMMENTS stable ionization process. The cluster voltage is 60 volts in ESI+ mode and -60
MS:MS_COMMENTS volts in ESI-mode to optimize ion transport and detection. The curtain gas
MS:MS_COMMENTS pressure is set to 35psi to effectively control the ion path into the mass
MS:MS_COMMENTS spectrometer. The system temperature is maintained at 550 degrees Celsius,
MS:MS_COMMENTS providing a suitable thermal environment for mass spectrometry analysis. The
MS:MS_COMMENTS auxiliary heating gas pressure is set to 60 psi to further ensure ionization
MS:MS_COMMENTS efficiency. Finally, the impact energy of ESI+ mode is set to 30 volts, and the
MS:MS_COMMENTS impact energy of ESI- mode is set to -30 volts to meet the requirements of ion
MS:MS_COMMENTS fragmentation under different mass spectrum conditions. These carefully designed
MS:MS_COMMENTS parameters together ensure the high sensitivity and resolution of mass
MS:MS_COMMENTS spectrometry analysis.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS μg/g
MS_METABOLITE_DATA_START
Samples G-3d-1 G-3d-2 G-3d-3 G-3d-4 G-3d-5 G-3d-6 G-9d-1 G-9d-2 G-9d-3 G-9d-4 G-9d-5 G-9d-6 Y-3d-1 Y-3d-2 Y-3d-3 Y-3d-4 Y-3d-5 Y-3d-6 Y-9d-1 Y-9d-2 Y-9d-3 Y-9d-4 Y-9d-5 Y-9d-6
Factors data:3 day | Sample source:root data:3 day | Sample source:root data:3 day | Sample source:root data:3 day | Sample source:root data:3 day | Sample source:root data:3 day | Sample source:root data:9 day | Sample source:root data:9 day | Sample source:root data:9 day | Sample source:root data:9 day | Sample source:root data:9 day | Sample source:root data:9 day | Sample source:root data:3 day | Sample source:leaf data:3 day | Sample source:leaf data:3 day | Sample source:leaf data:3 day | Sample source:leaf data:3 day | Sample source:leaf data:3 day | Sample source:leaf data:9 day | Sample source:leaf data:9 day | Sample source:leaf data:9 day | Sample source:leaf data:9 day | Sample source:leaf data:9 day | Sample source:leaf data:9 day | Sample source:leaf
1,2-Dilinoleoyl-SN-glycero-3-phosphocholine 13407.64741 14639.02038 13050.23635 14629.84192 13323.5986 12904.35979 11059.33407 3469.705215 9845.54708 12074.38036 12129.50663 12278.13931 6586.759075 5256.604278 4223.11683 7499.611084 8503.787784 6487.834729 2747.787504 2114.384915 1054.23258 1136.824364 1583.949075 3095.606194
L-Saccharopine 28966.74873 28743.08166 30418.33223 30120.04615 30044.64845 30715.3062 27204.36607 25587.49491 27983.52548 26428.41961 25785.82718 25691.93811 32193.13766 31253.9054 32138.43517 30757.59254 31067.41013 29438.74414 37614.21772 35854.95105 36993.83597 37043.4821 38899.01945 36529.34698
N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid 22002.58743 45917.02759 19425.51894 41077.02374 21155.65106 18108.88086 4860.178334 5929.157894 7437.39094 5853.97615 5089.497527 4760.694622 3118.531088 2616.089462 947.4890292 893.5942691 4962.115626 2895.731512 2728.722302 2878.647889 2164.740278 2379.985597 2432.231866 3069.16788
Cumyluron 10.36444916 1092.697695 956.5533804 904.6767961 1488.79869 1433.769989 2017.423277 2024.8418 1860.591981 1410.457868 2219.926857 1720.440021 8071.037912 7794.509315 8862.931491 12372.87307 7855.439031 8296.64388 4998.569413 4293.366045 4883.635154 4922.592806 4731.675668 4173.783721
5-Formyl-5,6,7,8-tetrahydromethanopterin 156136.913 160656.1367 161172.838 166193.7145 148040.2105 153021.9192 74432.76704 77489.81426 80159.57585 79264.48922 82354.30258 80155.86581 27732.08892 19480.8897 25980.94265 16138.06156 25262.33691 23728.62648 17834.65099 21828.14374 23526.08359 24616.80699 20349.59235 21461.9431
Broussoflavonol B 684.6564341 507.337881 653.8655087 852.6695521 875.8265373 846.0406777 140.1085277 184.8134918 222.7269233 187.1392256 267.6336133 202.8897433 10.23959026 9.594356159 55.08344882 24.52706129 32.84301736 30.82415105 45.03710474 4.167998106 1.482849192 38.63746817 4.809227123 4.648942562
15-Hexadecynoic acid 900.3207732 1295.158015 930.7581224 881.6746585 1077.988345 830.2492953 1091.749881 688.2334152 779.3244186 803.9284156 971.2222072 216.258236 7428.651983 5140.817812 10183.46954 3184.173527 7423.928591 8862.268501 5457.087421 3933.145863 6596.263508 5077.758673 7130.825619 5153.324884
Salannin 5611.478738 6419.166413 14623.97171 4707.686637 11664.43115 5018.24207 4483.895172 5860.304424 6106.519987 6352.335481 7006.482406 5436.444661 17404.01997 17790.2457 14703.88032 20131.65962 14186.07312 12269.52549 11428.86849 2935.159144 4037.506823 9422.203659 5131.255017 1143.968868
Sulcotrione 862.9093819 417.8411294 905.2687091 642.2124527 588.7035106 778.3581092 1041.262057 900.0182001 2728.260496 2983.782241 1521.696238 2576.914944 1456.724231 1470.733759 1990.284534 1729.68511 2661.13306 2009.925397 1733.798996 3113.712587 3323.743559 3496.909511 3173.188243 3405.810743
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-hydroxy-5-oxo-2H-furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione 14859.84105 16271.31827 25332.74508 18249.3263 14395.94665 16040.08464 5049.452879 5196.081796 4248.688651 4454.268621 4950.094707 4923.870814 451.125662 53.50743121 487.3135953 10.13829507 42.30125924 277.3784596 45.36007151 162.1835416 257.6092013 285.0155427 19.83959268 15.20748203
Imiquimod 53218.69957 50803.43043 50011.93921 52239.19526 53858.23014 53177.70528 78497.29536 80400.64386 73697.66319 77593.10225 83686.42511 83309.56722 1497.254622 4252.669436 5466.826284 6354.44373 5213.531536 4381.74613 2934.829044 2818.030091 2408.08885 3108.321155 2529.728178 2842.720254
4-Methylbenzoic acid 17484.69014 19304.85758 17387.71343 18118.80643 18295.89743 18084.88053 14506.90135 13985.18765 14288.19573 15614.5951 15303.86782 15225.71798 854.0826463 307.2139382 223.5989791 196.6725065 37.50263599 130.0056371 435.7507246 233.7378033 315.9387109 352.8956936 264.2626648 82.41886415
2-Methyl-5-nitroaniline 319302.4245 344664.9503 315258.3389 323472.3185 327953.888 336458.9572 335900.8278 339542.6614 327051.8785 331787.5043 348766.0368 321061.3666 101784.6707 76.26633417 110825.3506 113265.211 108110.8693 109108.4993 84744.19985 60469.94141 72755.23767 70238.36435 72754.63549 105972.1709
Protocatechuic acid 23785.36019 26286.51383 24117.16295 26270.68854 23346.06435 24845.6346 32381.00771 10135.98107 9650.992577 10328.76261 10937.55366 30831.38504 23314.13895 24014.49086 23269.01352 25556.53205 29693.59592 23445.16731 1288.55077 17265.11018 1971.536813 16592.65478 1378.65403 15716.41015
Prunasin 8967.947154 10126.00982 8445.855146 8471.043133 8809.189927 11617.23801 6533.870749 6450.67662 6087.430341 7172.261889 7225.964862 9174.742375 10561.34546 10226.72688 6379.457567 9453.107112 10377.78935 20051.37607 8785.418691 7403.504819 10374.9187 9014.038488 7977.91282 8514.098624
Populin 99905.99369 65610.51721 67274.00286 69148.38547 65319.03737 68672.78146 68161.94457 67932.32015 70598.40511 69971.48738 72403.79214 67331.33669 34215.54411 29120.42659 29750.21092 46094.5647 27474.78749 28189.05867 15283.87606 15666.94354 7830.813273 21341.29574 14467.61428 3822.520509
3-Hydroxybenzoic acid 23978.46047 25022.86011 24216.60778 25596.02262 27784.9481 23944.06249 23765.17224 23131.61976 21951.53065 22690.18898 24508.53767 21924.1706 18178.22264 18200.13961 17419.24345 18056.59954 17280.26619 17707.06764 8074.338141 8005.178199 8839.791547 25218.55257 38878.17616 26373.74303
11-Deoxocucurbitacin I 766001.1633 766210.4829 774194.0602 798272.342 764202.7152 775614.164 846971.4707 850420.5772 819146.4126 832918.5183 886984.7516 852929.3983 114789.9882 125087.8229 106778.0673 111178.6819 116147.5582 110705.8893 6392.945119 19834.90145 532168.0094 8248.291408 527990.3081 8031.70786
Leucodelphidin 4801.946954 5844.643814 5062.546756 7107.285907 4836.187492 5546.053443 4882.416635 6893.134859 6188.233519 6030.764169 5632.553421 4297.399629 2734.944615 25847.9747 3692.514768 27524.29615 26566.75611 2282.681442 37252.4014 46983.14654 16580.9345 37906.86438 35781.07935 36766.76475
cis-3,4-Leucopelargonidin 1020231.226 1064110.986 1025190.331 1040319.103 939568.3495 989885.4945 1007177.5 972530.9946 932305.4216 950777.4002 993158.9309 928474.5343 210739.808 74449.98317 198206.7012 2336.695621 72541.88498 71956.11541 24510.4002 18289.46779 22166.95784 11846.1324 12359.08143 23795.55907
Epigallocatechin gallate 92418.00651 96888.43233 91840.96009 89594.93379 91517.99886 89859.71441 106778.6081 107366.1098 115193.0969 109323.5425 105384.2481 98609.42785 9139.002401 2209.599048 9478.115325 8387.900025 9382.750584 666.8933867 3665.250939 3314.378828 15152.72043 442.1040489 16042.24029 15888.31744
Desoxylimonin 8617.005586 7287.497415 5966.241454 7718.969857 6453.012791 7853.625533 2760.281468 5675.145366 1882.011697 4855.340309 5214.513425 5311.693571 649.8882037 580.4183563 1400.035603 538.2996437 791.4005263 1079.562197 489.9833699 529.3436283 548.3550682 368.0668841 631.7299606 523.3114408
Pseudoisoeugenol 4569.99141 6751.506905 5773.213682 4861.777907 3974.602791 5896.736804 4907.790493 6286.19519 5832.085622 4520.020527 4654.079303 4253.021836 252.6822636 360.6866607 99.93561291 373.7031374 425.1298735 301.264614 338.6218824 398.0478529 216.7711211 273.6122177 376.7756843 168.0979187
Citicoline 2104.67373 6644.452115 3196.438235 2375.373551 5751.07503 3101.645004 3087.043258 9975.761946 5688.612034 2196.84058 2095.589895 4067.103509 24754.34504 44012.54703 25490.44265 25672.6826 21115.06506 26654.97244 41452.82688 37241.78165 43940.27428 44126.84548 35779.99934 43642.1198
Sialyl Lewis X 1178.498639 1542.855225 1219.019766 1506.533304 1158.411506 1461.549444 916.6998737 815.1940712 681.7115168 1676.972659 1138.510637 1005.408999 102.3314324 28.58594412 27.5917586 87.02769532 58.16631583 124.3497665 24.17383594 70.22266735 48.09917414 73.3294957 22.7445288 16.40587144
Nafcillin 122.4393207 15221.5572 13265.6977 14772.59887 13863.43654 13527.92247 11464.19215 10416.29374 9290.872342 10047.63056 5488.976257 6332.122149 26267.70566 26966.05857 27577.99418 28318.60144 24391.16284 24408.72924 6913.150374 12212.57306 8626.183502 10847.25621 505.4839382 8888.231983
8-HETE 280.8692122 162.3689688 28.19757279 273.4521565 259.4584423 246.5755223 6.133848547 290.1207256 310.1487796 430.8639366 288.7513315 319.2688097 615.7174424 1369.539572 1436.196757 937.7353253 1356.325156 1156.133677 4446.078126 3450.761575 4573.130409 4674.372415 4749.868866 4406.347856
Finasteride 159.6772135 666.5947895 522.8582867 636.8284567 578.0475634 378.1956168 1310.571117 1463.350166 1822.628129 1607.370128 1425.411114 1445.493872 417.4784605 321.2238667 88.35728907 170.2119103 284.5062792 149.58758 404.1671309 452.0113071 532.4153921 501.2436197 494.1830086 278.3443738
6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate 85960.49222 93339.43081 93624.14443 98257.6457 98517.14051 98438.96034 79707.71962 85308.81575 78779.19316 123484.7026 81664.10935 80050.29531 5802.996273 124.0468182 3748.822655 3891.007491 22.28399963 3873.756534 2669.467267 2839.132053 2771.387841 3018.47263 2685.638082 2258.647833
Niacinamide 682284.7966 717136.3342 705934.6295 755847.374 682014.741 675930.8725 802642.0644 793051.0505 750832.1916 761268.2894 871507.9259 786496.6586 2883124.728 2761780.405 2788859.7 2808429.802 2726030.608 2618617.305 3178426.431 2843052.556 3137782.329 2940473.821 2902550.201 3113054.215
Acetophenone 344.5257671 1020.991073 1634.580403 1176.86534 902.9734684 204.3033086 1605.837594 828.7605124 220.5470316 758.1276961 2405.521755 1699.179334 40890.40369 41371.00396 72411.738 42742.05664 69951.16971 41490.09147 23842.48783 23218.82083 24993.37246 24876.63896 23148.57238 25161.18127
2-Furancarboxaldehyde 11967.69072 11208.8451 13139.54787 11012.45021 10774.4002 11030.51084 53705.06639 56779.53098 47547.72796 56046.44114 52585.76884 71662.11612 22880.25297 27138.97881 23710.4127 31022.52939 24701.99377 23303.62381 2855.135448 2546.247942 3307.486782 3667.712644 2419.53722 2185.021217
S-(5-Adenosy)-L-Homocysteine 6963.3951 5955.197748 5904.757243 6162.697413 7536.034555 7664.347901 7996.634168 5985.978291 4066.776217 6501.145892 6089.974261 5059.60612 46460.30847 41743.4953 44085.2584 51058.25309 44769.85705 50550.96639 39721.80264 36926.10057 40698.10522 34864.33881 38424.56745 35697.01413
Antibiotic X 14889C 57805.18112 57820.97713 155.6629669 60240.47942 77.86922075 59.91696828 148.793968 82.5510082 207.321397 62855.00351 66935.0344 180.7654483 15005.6797 15677.26505 16801.99326 15022.86358 13905.33864 14308.48786 1308.672453 1991.72624 1717.419708 2720.234903 638.4517695 932.5435217
Pectenotoxin 2 5328.852906 53.63871476 9616.170594 8290.957479 64.86557833 6235.05659 6694.15056 5153.254125 30.769707 4966.255645 6005.936782 103.1205524 73806.23162 76829.86604 72805.34541 77896.20489 78509.07211 73903.20629 47217.87021 41642.48522 45721.56063 44603.99626 44618.0326 48602.30951
(2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carbaldehyde 1354.350569 3056.27949 1013.820323 1410.069596 2269.703924 809.1392337 4431.822824 7122.437633 6721.669149 5967.400175 8916.310439 7246.694417 41564.47623 41732.76122 42929.49952 39983.39654 39528.78665 40630.11129 27961.67146 26338.81574 28871.45201 28785.06915 28793.89791 3561.291789
Ile-His 99033.56474 99620.80571 102768.7497 103337.6469 108420.6866 96252.521 103251.3069 104572.4741 96366.0947 112096.9123 109979.9485 112491.4156 36765.35713 55285.76647 84630.87684 56171.58877 38191.80701 53625.89493 5212.340364 2570.838527 3796.104879 2363.415615 2568.663832 2479.350515
Epigallocatechin 300677.725 288729.0332 304064.8116 319908.1873 294971.742 295112.5893 47207.8604 304547.9555 276981.4766 301495.7526 367033.2757 269731.8518 93789.99252 68336.07609 58908.74956 72097.1654 69194.51535 59267.66635 28326.75808 28944.62548 30721.78913 28567.13341 29394.06373 2729.2572
(+)-Gallocatechin 130290.2079 127267.4772 122004.8335 122868.9563 120929.8435 117080.1053 86809.55394 81027.23181 77972.80077 86763.81749 85691.20739 80926.99527 7013.370538 5461.173209 11486.07528 7494.052621 5250.525617 12765.87098 3889.235319 1658.494769 3514.392093 718.1032569 281.8355782 9109.135958
Itaconic acid 101916.4749 97058.65573 107500.2777 103296.3278 97852.3034 102273.0392 94423.6963 91830.05802 93035.56317 91134.39258 93064.28076 92653.23787 87476.51074 85519.5506 87450.24082 87392.42068 78773.38225 80307.29164 89716.90549 89686.37055 87949.33223 89111.76184 89319.79064 90202.16451
Eugenol 20074.1811 57767.94097 42120.02588 56311.03485 52166.20031 53599.87622 21295.51406 47264.51204 25031.71378 59433.8481 14347.16032 28757.69727 3093.666446 5200.870384 6839.346577 8022.20648 4865.557991 3144.230489 660.2231048 1152.394373 962.4293202 1290.465234 1854.158027 1289.049633
1-O-hexadecyl-2-O-methyl-sn-glycerol 4282.819802 7296.061048 10337.72572 10955.53057 10966.52537 10914.72546 7447.43007 5813.640765 11360.09324 6150.576451 5602.703921 4503.478996 4756.069668 4302.473527 4962.31828 5805.545878 4286.96444 6020.034849 3377.699836 6698.988215 4948.650739 5104.204962 4382.541849 3652.44219
Quercetin 3-O-malonylglucoside 516.4182174 6360.691496 334.8940235 7887.6299 7984.145823 7139.621104 17381.71925 13093.19649 6998.332087 5724.376606 17012.64216 18249.48122 130398.2792 129786.2865 117171.0658 137187.5976 122253.0073 125134.5145 136145.194 128553.4718 140281.4769 130101.1533 130847.3529 143172.3788
Acetohexamide 3808.358347 3944.058529 4920.404491 3506.865235 4156.795624 2653.9916 3725.944404 3537.721989 2372.210332 4600.570797 3136.124104 1627.167571 5364.291701 1167.669758 5056.039948 6848.976039 6866.036555 5941.826183 758.0495697 395.2204178 820.1430639 1174.645023 207.1970976 479.8678892
6''-p-Coumaroylprunin 976.4255067 1374.86018 1347.555608 464.4141478 1364.953811 1237.349718 957.5696952 1505.344806 812.198745 1394.572747 1597.086271 784.2311272 12098.54284 11443.03099 10184.2193 8928.634691 9673.418613 37345.98266 26577.32056 25170.25414 26094.51413 26700.56433 26199.85726 27140.98648
Tarasaponin I 625.791036 100.8798878 155.4309774 1234.053133 51.561249 17.00024946 1144.477907 843.0003046 18.30805161 1002.59491 1145.275974 19.83375518 34312.85792 57990.52687 33506.66649 37955.41271 37177.67671 34915.03025 31910.09736 30919.60686 34209.2377 30130.9165 31632.07271 34412.74937
Edulisin I 7284306.002 7806704.414 7984405.031 7815470.17 8177481.236 8041132.93 8665154.478 8326812.985 8151997.176 7821679.667 7921801.978 7822858.362 128304.6153 116642.0048 108148.4538 113494.9276 105862.6795 110547.0812 225550.6982 216357.4814 222215.6439 221217.5487 219278.2706 228124.9479
Salvianolic acid A 31991.42676 44258.15466 44962.47795 40843.89857 39608.19218 41885.03493 38450.36561 42031.32849 31817.13308 37214.70724 39163.92597 39093.28738 110.7663256 143.8150332 2173.840371 141.5157879 253.5034977 1708.47734 76.69775067 81.59016012 110.0675658 193.5791377 238.4783959 392.0494062
Pyridaben 883925.8583 887887.5638 894443.5342 877381.3114 877713.5458 873637.1711 837873.2157 837619.42 1129894.812 839653.843 845586.6618 843070.1686 774892.7405 783512.196 777309.0734 769601.531 778911.0678 757108.7765 738200.2532 745177.9144 761260.3527 736747.2935 755736.5041 741402.5337
Tebupirimfos 4839.357368 7300.027509 6667.364242 9690.0039 4086.756423 6791.314982 13841.96462 17014.50837 5880.175873 11475.31887 16707.99523 14516.57718 41530.7482 42202.26448 44400.82143 42283.59535 40099.79219 49227.04192 1083.423689 1169.064192 5924.714226 650.6433367 1824.095471 5629.210968
Momordin Ie 312.4748215 2414.352038 362.8587906 826.0866696 365.0944807 696.2934783 18.69151426 225.3133411 240.1467795 112.5560827 1012.917151 351.1463711 42983.35362 44455.70471 41523.00343 45589.13681 42473.34602 41739.61105 36794.01174 35382.71569 39942.8125 35339.84228 36584.77629 35087.0353
2'-Deoxyguanosine 2902.36457 3857.384632 4346.622234 4178.296216 2410.65494 3381.327454 17172.6863 16124.84522 15740.96467 15133.38168 16703.79623 15495.53133 7342.017784 3339.541187 5849.684137 1039.649278 8546.108251 12171.55073 1129.460718 1275.387433 1290.736916 1858.307131 517.9111167 703.9350801
3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 87864.78792 93632.03543 98412.07886 100109.2593 92523.66904 90853.17805 50984.91319 49638.92737 49162.34144 50365.25191 53347.28149 51672.19691 1155.004026 3355.573416 1486.43343 2022.34897 690.519051 1127.509465 2085.900794 6251.447779 927.048279 1040.930064 1495.182069 2449.723539
1-Palmitoyl-2-pyrenedecanoylphosphatidylcholine 57.83056968 6.13575927 5.489888906 33.99185056 29.75525283 7.518383311 71.85317882 44.94188638 35.8459561 35.7561759 37.55051164 45.80300072 48.85332387 74.13194835 124.4922052 184.1287527 292.0076079 153.6096506 501.6562355 157.2932031 1091.853564 697.3550566 529.417313 1119.966083
2'-Deoxyadenosine 4363.709239 5467.938864 5767.859188 4176.23564 4528.443263 5392.49737 1242.343271 1111.477931 765.1106292 935.9360194 1291.831371 470.231021 6232.333756 6330.35234 6907.579805 5941.798962 6490.451526 6597.204896 13129.62944 11819.04535 13456.98961 11696.60607 12049.95214 12251.46217
Sonidegib 751.0154886 1054.397814 797.820383 1151.216862 1032.484853 1060.97176 891.1109573 1266.642711 1530.208868 1271.142629 1526.398944 1584.517479 1886.544 3155.37059 1691.697707 3151.691676 2610.715594 2539.916066 566.1205387 586.7741123 588.9922558 945.8693233 517.4080804 913.9964115
Avenanthramide-C methyl ester 12764.2804 8686.482322 10124.17136 10352.3287 9560.920529 10710.66871 12175.59259 11105.85762 10546.17475 8839.619349 10289.6294 9582.015072 9940.82785 5961.449998 9975.053544 10059.5851 10294.64473 10982.73861 12922.5179 13193.8542 13287.91964 10262.51653 14500.97083 3904.469983
Cadusafos 440.4246521 915.7778374 1983.271698 784.5817195 893.837133 3737.499089 878.3403815 1427.029316 2001.075892 1012.272511 1105.925021 326.5823636 69178.00835 72854.95572 66392.46645 69839.68777 63648.79006 65920.74726 21000.2754 17761.73574 21701.44579 21315.69293 19304.43911 21577.8216
Corchorifatty acid F 1308.797073 801.9398327 40.0539749 964.4949067 110.029352 123.5000905 725.9567816 432.1139974 16.80850966 47.68360494 251.5328089 390.2223611 21085.11583 20927.84805 20341.53489 20400.98004 23224.07619 19576.06956 18306.80676 15456.38321 19211.93472 16419.58288 16299.60767 16650.34715
5-Bromo-4-heptylpyrimidine 100182.5892 106858.1455 100670.729 113627.863 98896.85155 103851.7839 62553.99965 59293.89867 59654.15749 61724.02404 60712.75345 57825.51069 8947.505299 9823.484813 8948.64644 10541.38359 10266.63363 10532.68079 5726.682609 5132.10988 4071.289458 450.3089392 4441.327108 3693.746735
2'-Deoxyuridine 6209.709109 6285.102745 6647.723128 6207.817118 5927.733647 6068.818687 12893.28284 13569.61587 11938.49111 11971.57286 15949.85598 12281.02878 3539.200989 4073.368282 3451.601975 3855.907077 4183.787789 3876.577645 5468.698681 5304.075551 5538.597865 5860.127327 5196.03664 6496.752712
Gemcitabine 22148.25944 21648.88263 22856.63982 22680.78076 21923.38323 21312.85533 18819.10513 19904.13235 17607.13407 19487.27447 20373.49559 16806.19076 230536.4974 216430.4611 222622.562 213385.5462 202622.0974 240919.1707 465545.1926 428368.532 377161.5881 404145.7563 413301.6102 497560.2586
Teleocidin B-1 8676.540237 8150.937615 8276.633762 7956.918051 8519.820433 8005.014526 8525.433744 8212.448783 12040.20187 8265.199055 7850.859219 8467.354301 8161.607157 8603.736328 8372.807138 8652.774534 7942.895022 8561.925762 9161.404569 8811.873501 9418.009332 8305.674647 8843.24378 9120.76865
2,6-Di-tert-butyl-4-mercaptophenol 1401.578939 500.4613562 1562.563037 1437.560371 2144.361927 897.5212218 1837.987066 1870.261107 1590.771547 1785.096257 2511.271353 1511.954203 8086.973259 6851.076288 6104.668077 8403.899286 10886.22603 6396.971026 8434.301338 6333.587597 8591.255982 5879.64249 6911.725657 7032.40075
2-Amino-4-methylphenol 9210.826412 33695.27874 27182.40421 30247.42469 26519.41056 17598.95892 67.54887491 21295.1115 18853.13889 19615.11654 24466.04649 7218.758276 128520.8833 124090.5338 131388.2955 117462.5279 113467.0954 112303.3896 51646.89646 47851.58011 53723.14408 41619.72888 44286.52911 42264.63665
2,4-Toluenediamine 21743.77633 18902.93539 21447.20498 21054.48743 19969.43014 21580.4052 20095.38542 18364.33143 18399.05646 19032.42843 19575.88243 19182.31508 27576.32918 27707.95698 28377.56797 28985.98101 26316.17042 25328.80222 29173.56117 28498.69242 27696.19367 29430.81112 29319.91651 28806.78219
Methylhydroquinone 29755.94356 29519.7884 30182.40295 31245.25467 28910.99409 28228.72093 28906.41732 28577.27117 27304.29033 26473.53243 28843.03585 28215.94258 39012.40718 37395.57578 38994.84194 38233.48486 37930.78721 37891.25007 11536.23507 11434.31586 12303.96527 10855.2259 10815.44285 11159.93166
2-Aminophenol 617367.9123 623431.5047 588681.4962 647497.2264 589476.0347 619040.2739 396667.6064 388291.5472 378408.3709 401167.2459 402996.2001 387523.869 32073.94502 197.5329618 32376.50652 26372.69759 29052.00801 29842.77705 14688.84639 52.91663092 1923.90811 1741.785357 20364.67157 16191.96895
L-Tyrosine ethyl ester 10035.50416 10352.02822 11620.92418 11628.50791 10320.28949 10772.12187 9459.697299 9602.752021 7342.548431 8592.556025 10753.11019 9817.670741 11096.26419 10807.13492 9682.679782 12053.74062 10386.6147 11680.43511 7511.909591 6560.289172 7293.268942 8134.503099 6535.917241 6893.484794
Melongoside F 3334.957102 3303.402223 4691.7326 2321.932882 3736.848833 3944.649225 2992.787805 4977.719583 4648.822221 2739.809781 3497.450689 2941.767826 35403.03429 36678.81089 31833.01609 36954.02033 34628.87264 35401.7647 74963.25413 75057.88242 79335.43572 76573.61465 77124.29894 81504.98094
Ethyl 2,4-dihydroxy-6-(trifluoromethyl)nicotinate 138.1093337 157.0818136 176.5440229 129.410977 201.441956 382.1122405 307.8040754 318.160287 250.4526581 386.1974702 410.0592471 614.3055504 34.68374726 115.5490087 2.337623384 39.63126219 5.0014497 59.47364267 40.74538799 34.73821997 16.39060357 50.28606378 34.16741145 32.23760294
1-Tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea 31433.61575 26019.78649 25897.58888 28589.25243 28330.77074 26327.67536 68352.59023 67085.20062 65451.97492 58082.19443 57276.36962 63048.91263 102.2086662 86.12209752 146.0629272 249.4517288 1716.861934 20.49521438 152.0994082 94.33406384 56.15156886 152.9418111 117.7056499 187.7057527
Saxagliptin hydrate 74671.49719 72674.95525 67670.75417 71609.67708 61620.00778 61883.21728 84369.77311 83736.45473 74517.46331 78737.07469 104699.8564 89395.20494 38451.90483 113139.8491 5005.27752 75694.1874 81611.83349 52422.4626 45576.76711 42173.45345 50788.46369 20675.49325 46820.37193 3404.266849
osmanthuside B 10947.21579 9765.245207 10857.46325 10152.92127 11052.28431 9960.77015 7367.73282 7020.789022 7066.416666 7840.579252 6062.411696 6704.078704 8749.74642 4613.280359 4539.739205 10171.69727 9196.68662 6468.364276 6028.277473 2174.39031 2710.065051 1568.442634 5774.657933 8622.752847
Palmitoleoyl Ethanolamide 4801.47402 5271.283865 4158.801048 4731.325888 2630.432921 7669.789914 5969.362058 7845.158173 6916.179267 6386.548836 6796.040495 6553.960997 9058.658077 7694.023482 7578.86812 8002.279414 4855.364373 7838.545249 5783.519015 3639.000112 4276.485905 4315.805865 4408.11963 2286.741756
C24:1 Sphingomyelin 8672.800258 3422.053318 11567.78342 14719.03695 6078.950839 9515.863091 1423.198096 7073.555237 9897.094056 6756.119987 12745.5652 2778.246824 2936.93151 11093.2948 2187.61905 9981.655967 11040.14931 14386.26433 10679.45724 8900.61162 8035.90751 7703.504913 13240.21171 8931.077849
2-Cinnamoyl-1,6-digalloyl-beta-D-glucopyranose 780.5034615 722.5810101 112.4241391 196.9201146 126.2799336 864.5960617 92.48395034 3123.711487 98.18736144 89.40529087 988.3585224 19.3103519 28914.91419 13495.44279 26190.42327 30001.56867 30090.46735 27241.93799 3453.496168 7101.476374 3223.584437 3304.851987 2478.483569 1897.926773
Ponatinib 42984.95835 33188.292 34040.40945 36048.51295 33506.5714 34269.37958 59047.97107 60222.26137 57940.03096 61483.38427 68102.27411 58272.01326 1886.150593 2737.26419 939.60955 3452.507271 847.7863658 2070.301318 3548.464879 660.4912949 156.6379198 1739.40932 766.0470364 1547.391573
L-Homophenylalanine 216321.2221 212890.1815 211915.1697 216867.5396 205735.0944 215201.3009 356584.4226 358679.8003 344120.859 355802.3831 402835.6898 389477.4466 139095.0272 135663.1156 133298.413 139465.7084 140612.4021 136118.3693 43739.23972 38968.1547 42843.60307 40432.8681 39236.77125 43473.65727
4-(2,4-Dichlorophenoxy)butanoic acid 4561.928932 4675.735508 4513.18009 5341.184935 5340.80579 5304.986151 2758.620576 2907.808068 3114.924221 3268.08527 3046.875065 3216.366365 4166.54587 3462.781095 3620.589512 3001.027914 3055.386171 3126.758122 2638.680252 7671.762432 7216.59509 7881.181892 7021.974292 7003.502028
4-(4-Chloro-2-methylphenoxy)butanoic acid 156340.9788 161061.8463 160999.0533 156134.1008 172457.2137 149940.2617 356232.5257 496910.5245 414262.2744 463569.1672 442602.6566 444445.2827 225350.451 235307.4368 262790.8965 219680.3181 281920.9756 241562.4084 41384.86023 34769.51026 17026.76423 31576.42205 15996.4043 33033.49192
Butylparaben 77257.87222 77145.33609 77115.55562 81063.00697 81499.72251 49337.82317 104610.0831 105928.6983 102725.2671 72222.56476 119172.5349 85833.4688 29004.89709 22675.03349 26842.7987 22396.61596 25752.21013 21410.53714 24008.32716 20660.54125 22100.90541 23430.42755 22267.25678 22204.82576
3-Hydroxycoumarin 93092.89837 117797.4516 192633.3986 113940.9314 115821.711 123246.3566 103198.3563 138993.7485 126618.6203 114741.653 137461.702 137393.4345 285769.7424 70157.44509 253270.8841 169032.7065 146937.7897 170899.8317 266102.7191 200308.9175 171457.3707 148289.8197 209907.1786 202865.7882
3-(1-Benzothiophen-2-yl)-4-bromo-2-hydroxy-2H-furan-5-one 16863.8937 21590.49161 16521.98129 18557.82988 17388.9839 17823.36339 24590.86272 28915.83629 22247.55004 422.0439826 24939.85473 487.9390476 192196.5231 149724.5761 145938.343 175672.6403 139925.4569 140030.6117 197400.588 205301.0584 212036.3803 204108.7379 196042.1412 1702.339773
Indole-3-acetaldoxime N-oxide 65265.4667 66529.22661 74620.32618 82589.36049 62260.19774 68848.80839 45891.41562 44714.4195 42926.68776 45684.01365 50822.53871 47426.84163 8262.2903 3191.425257 8201.614077 4207.139464 6448.559005 9327.203059 13626.77544 1601.864035 1849.718459 2176.808233 6747.203603 2765.813129
4-[(1S)-1-hydroxyethyl]phenol 28430.04631 31687.52019 32724.44362 32389.72742 28851.33574 31458.81028 32716.93125 31550.73108 30142.23714 35514.19499 35556.25731 32431.26119 15945.97714 15229.33233 14707.59844 16165.11988 15682.84025 11726.62122 16911.93705 15642.21678 16159.38021 17012.74397 17674.26109 17028.91276
Lys-Gly-Asp-Ser 8999.298826 9805.243684 10000.57921 9051.160695 9137.374246 9115.438725 13253.32327 11612.07032 11823.89225 11041.07812 14651.24679 12284.19686 498.6084084 488.0973936 1145.737541 1266.685076 373.7879418 545.740766 802.6624943 597.0127469 848.3153633 534.5351628 565.5990882 666.7372369
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine 64855.75034 73236.99344 72005.93793 67434.24431 68250.74826 71326.52605 50433.93139 52637.24783 52922.85928 53136.10257 62532.5602 73283.87345 1194237.32 1095802.979 1113037.347 1127851.8 1138446.789 1106239.532 1592331.792 1487741.376 1503858.047 1490189.149 1462228.237 1539447.59
Cobimetinib 1546.164058 1689.87476 1881.629542 1460.433 1791.317404 1114.466913 1380.514836 1449.783681 1643.211855 1163.465926 1028.889906 964.8297179 11374.52228 11506.32097 11367.80577 12130.82815 13843.37675 10374.55904 19440.54059 20027.62161 15771.73242 21521.81378 15268.76388 16473.10769
Prostaglandin A1 ethyl ester 7109.477552 6678.194813 5879.755217 5420.927885 6935.092663 6104.235068 13586.31966 14893.38529 14462.28993 14087.85654 15031.75401 13593.98181 18215.20733 17773.9448 17631.22732 15305.16062 16802.29565 15978.24389 36894.50463 36921.72955 38221.14195 35368.80164 33907.20237 39303.19449
Methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-4-hydroxybenzoate 89.97906805 42.92573568 15.75945883 70.7467579 51.1057709 56.64368727 206.5043574 27.82682506 109.3262492 75.15050252 226.4231017 178.9223304 114.624704 183.3509834 552.4678492 6.814174129 579.246226 44.77229533 6292.926134 5563.141876 6825.302864 6000.31682 5818.912846 6205.395608
4-p-Coumaroylquinic acid 250609.6117 142804.1207 246965.7026 259812.3035 245828.6573 144227.4887 187772.7715 196236.9784 194144.8548 192928.5439 193626.0538 190707.6366 126533.5078 122208.447 119533.8709 131226.3684 120790.8488 129424.0214 119824.5055 115917.3499 129395.2956 119801.8375 115523.1416 122604.713
Cypmpo 738202.6744 1350258.938 1475187.596 1558230.437 1376085.888 1326518.611 1087773.529 1051392.712 961342.0872 927168.0423 1020215.976 1002920.182 103144.5745 20.26108532 128862.7889 107.9501824 28.43100571 136328.1059 22.06757415 48.25660878 23.1633118 35715.00058 34945.24921 33232.23661
Venlafaxine 7956.357261 6391.724368 5213.764619 5088.628602 5496.819965 6882.151086 6936.26705 4910.840747 6805.34218 7688.851542 5752.294895 4514.782564 6227.189232 5863.998762 5546.161161 6888.33412 10050.76334 7825.272522 11574.69371 8906.693214 10623.11657 10419.34493 8347.530287 9032.871969
Kaempferol-3-O-sophoroside-7-O-rhamnoside 1606.245961 680.7419356 695.1281758 944.6285702 277.9078041 2889.430733 1486.970556 1432.335219 1840.898792 3534.742174 976.1409123 156.2558621 20565.65934 7550.685228 20149.62599 21585.25992 17259.0959 20442.14722 21345.24346 22028.72352 22851.14835 16754.63751 24151.19327 22840.82968
Methyl nicotinate 155.9117068 100.9728977 550.8202056 87.11876042 245.7944439 335.4360116 807.6253782 793.8706778 943.0281509 1025.668382 1194.827993 1437.175557 7551.264991 8141.541215 6671.853369 7965.039273 8559.205337 8179.558326 10394.65572 10108.56836 10443.8525 10706.24378 9176.199677 11248.43628
Methyl benzoate 3885.316664 3859.133376 1942.219338 4316.897024 2197.200788 464.9103326 1439.690813 6478.144958 5857.540125 5442.882122 4690.392309 320.7169699 48907.26165 45095.46837 48387.79614 48344.035 44476.17812 47069.53928 72535.68527 68762.79533 70383.58098 26263.06464 26788.97927 19007.28203
Homoveratric acid 13850.591 38158.956 36476.78307 20192.33507 37263.38287 35201.58405 22134.54553 22344.90131 20485.4792 20565.93342 21557.07063 21809.55779 35826.11664 35696.92315 33347.03341 34742.56864 32418.73525 35082.06572 15311.29539 15225.98226 15525.57797 15339.85435 14200.73155 16720.95814
Methoxyphenamine 18456757.46 15390951.75 14202034.67 6476736.235 14116108.33 12165852.87 9012097.061 14394346.73 14603467.24 14847246.62 6124773.726 11102163.81 28302380.65 21449890.39 24127454.12 26137291.56 24428300.32 21962423.67 19533131.14 17893767.88 20958145.13 19113697.23 22396445.18 21626111.29
Quinaldic acid 3997.857375 4314.199505 4366.715095 4125.416842 3464.116669 3074.315107 4337.64625 4893.735015 3924.356708 4307.449798 4676.59429 4841.167514 11516.49505 12160.61795 11188.5868 12063.41346 10374.75531 10739.34015 14690.36714 13438.50936 14228.93784 13840.0819 13913.47631 13609.64147
3-(4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl)-N,N-dimethylpropan-1-amine 1692.035753 2074.516338 992.4414371 1354.893255 2694.092338 2698.67039 1388.434228 1397.613172 2467.695649 1542.795497 2327.078515 1378.188512 1304.706678 1700.442036 1875.715164 1052.748124 1055.948688 1237.448658 1217.127924 1279.006349 1781.905176 973.4548479 1417.555193 1610.588375
Canagliflozin hemihydrate 4491.787025 1931.860932 3170.893604 1788.496849 1834.245937 2354.607913 5266.871916 4773.270526 5450.595179 3094.367554 8243.244533 5410.122212 1591.075383 526.7185188 692.5128318 2130.965876 760.1067472 258.9785412 513.8961676 311.9533273 308.8359797 983.4784746 105.3443012 1248.08765
Osilodrostat 1219.527361 2528.15906 728.3636141 909.7592443 2948.254485 887.5087403 749.9200873 1329.509551 476.4458574 1209.236965 1535.48599 576.8356024 13153.24131 13366.58953 13149.23696 14083.6527 12037.35434 13465.43294 20865.78838 20236.23132 20458.05612 21574.10974 20007.6691 21963.13629
Maclurin 3-C-(6''-p-hydroxybenzoyl-glucoside) 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 8497.854903 7700.485841 13667.53887 12015.35746 5566.788869 15231.08127 6162.633001 1659.567143 1177.351172 6621.25143 3528.579057 31908.95262
2'',6''-Digalloyliriflophenone 3-C-glucoside 73867.89402 82768.98124 79998.0735 79088.81243 73539.05067 179021.0573 42788.86465 69451.08212 68443.8509 93842.12546 66028.81834 73128.27161 953.6018728 12413.97842 317.1257812 8788.654205 1425.106631 553.4204974 763.4779866 250.1843833 4448.829372 429.8962424 573.8636325 4669.65148
Bayogenin 3-O-cellobioside 209.6106636 2064.358469 1897.425765 1314.662376 2144.076475 2334.322532 1344.827145 1656.132436 854.0743563 1326.210505 1591.029315 667.0224587 67142.33865 59468.54383 67722.98545 72868.75949 77124.40529 66922.29756 69395.60181 72150.43969 65021.8254 42731.57841 71159.2456 49140.93999
5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid 4809.714977 4072.768168 4521.075483 4224.680758 3899.932195 4813.205239 3035.481077 2489.204587 3407.740278 4855.07325 2376.401361 3909.166317 5219.5073 4688.71632 4588.65326 786.8433298 5062.923203 4514.512878 3822.636073 4129.356342 3905.5084 4463.584123 4546.853652 3541.033471
2,2-Bis(4-hydroxyphenyl)propanoic acid 2142.293913 8581.688394 8537.969826 9026.735275 8474.665648 8362.908106 1818.719988 1818.615007 2361.57706 2233.164336 130.9943938 330.6484143 444.8659568 210.7216979 898.1148203 1469.206577 694.759239 630.1348202 759.0847067 463.4518584 674.5425945 207.0615069 778.5177183 860.0668652
Navitoclax 25927.00183 26406.98668 25787.43028 23669.37625 30631.80539 24662.43356 24561.19695 26746.65281 21118.47547 24266.68306 24631.21821 33256.25655 5687.45341 4506.614897 9506.686283 5388.003374 11743.74847 8019.98243 1307.573101 2770.597549 4623.424443 3913.908169 2519.881174 1987.114251
4-Phenylphenol 88239.93311 84596.01849 84946.74299 89110.31416 85590.52708 86842.41203 85821.51573 346826.939 80486.56559 81524.05828 89211.71886 82077.95794 1419.031628 1038.982184 832.8635291 1146.794719 506.4404952 851.736863 400.512911 280.1257237 258.4513468 515.9719357 590.1124821 809.3377539
Scopoletin 48307.53266 47189.64777 61862.99134 51553.85548 16634.54275 59178.56063 159943.3735 161316.6251 152406.107 160604.0364 171770.5665 160946.0636 192797.4223 194900.5899 192157.8405 191398.6919 182341.6891 183329.295 32776.92577 27803.37456 30573.73555 29689.97374 32486.41655 44685.22009
Demeton-S-methyl 483.4384143 575.5212172 559.275307 13.02545269 524.2650153 561.2766364 79.6950913 434.3291148 455.059908 399.7317425 238.986153 326.0270081 9411.417814 9789.785502 10399.52724 10227.04266 9300.625217 9206.292309 15050.70767 13135.60193 16166.81562 13822.71857 13847.41432 13939.19042
Vemurafenib 32127.59662 30366.93647 30592.91657 32334.45668 29954.46149 31060.72295 20861.51707 23078.32072 18806.68588 20441.83872 25587.63189 20509.88864 28851.58428 30409.07765 27788.63037 29420.71956 29629.54775 28021.83449 16095.52297 13296.69073 16598.12094 16184.61576 15097.60846 16128.46243
Astrasieversianin IV 220.5186229 360.1735353 526.3413716 302.1164768 358.303835 430.5403669 214.1897773 164.2254508 150.3884955 8.085378901 397.4874828 93.8209024 8891.186981 8232.57418 8126.74944 6993.742034 9559.69468 8429.493897 3342.287147 3202.464592 5099.844544 3616.652787 4619.981686 4741.685997
methylcarbamyl PAF 42407.44086 693262.9697 720165.1168 695189.4199 671423.5886 697442.1585 97632.94474 320035.5126 321955.9145 157008.6161 336048.0707 320463.594 165725.1622 22083.994 120272.1691 254324.7922 94176.42422 89390.48538 19357.80968 19994.96293 31483.04069 30412.65738 234186.8171 27051.71359
Antineoplaston A10 1185.818167 1501.08929 1421.639995 1442.175486 659.8520421 285.0761743 5333.421256 10643.07633 9787.227395 8217.308291 8506.36518 8822.756585 45.91667365 287.8822241 71.49912105 231.2965862 31.14264903 87.09521696 287.2887564 83.61836578 178.072559 157.8992141 540.7751202 206.972858
Stigmast-5-en-3-yl acetate 2807.298328 972.7127649 2290.722551 3932.522611 4839.515656 4471.77212 1204.969789 1293.919078 1115.968636 1189.579611 377.6759963 428.8393935 1584.372548 1385.489401 1546.016821 1069.359192 1506.166262 1820.39568 4122.786072 3031.508317 6193.493551 7485.949095 6341.517459 6530.682281
Rubitecan 602.165854 10477.58436 1118.235968 860.2007928 575.4000705 1191.153181 2454.586337 114.7108422 355.0800121 581.2079547 1487.299272 867.3291186 196022.9795 189688.1044 183665.1019 193662.0196 180075.1663 186043.3808 109312.2429 103154.5823 112426.0101 108340.4568 104843.4699 113637.7055
Methacycline 63.2029638 2903.42635 151.9922343 2454.318867 1903.375905 2278.509946 3471.015154 3658.707859 4204.577418 4815.265068 3443.959864 5301.581305 31362.24352 31017.15265 30337.6076 31136.18567 29339.66119 28933.12917 10627.6776 13851.44944 7089.271857 11347.95519 11745.97209 8506.37957
3-(2-Hydroxyphenyl)catechol 6326.219834 6240.212418 6630.26624 6660.672752 5741.708966 5344.152451 3059.07952 3130.669961 4725.601235 2974.395705 1474.23743 3607.280987 195.9336919 123.0867724 128.2443644 48.71659427 144.6570326 129.7577041 48.94996451 179.4067549 100.6964691 163.3752598 105.9418868 105.0669266
Veliparib 17446.96055 19796.97253 10834.13713 15176.61588 15936.8785 18222.11136 10203.15562 19472.97852 20347.90329 18776.44942 20623.37318 19153.82244 16553.26273 16494.63631 15598.50141 16018.95219 14381.91281 14988.33076 5907.910586 7997.460751 6762.694526 13248.6402 4300.40833 6625.606745
1,2-di-O-sinapoyl-beta-D-glucose 778.7391715 1106.258361 1204.055731 1031.525491 874.8227553 1016.156062 921.2491792 412.8767515 1712.447453 574.2163613 3759.606804 1863.715968 35710.81334 40806.76774 9975.213932 35165.30879 32275.60698 34153.1877 10310.15293 6617.00505 5777.233973 7826.505571 9698.912965 3195.097473
O-malonyl-L-carnitine 1239.497167 1268.990241 1267.918709 1054.193301 613.8209377 1520.270995 1013.482925 497.5098068 1095.642828 1043.709896 578.4540402 61.89798334 6682.582355 6946.773146 7290.058175 6961.487258 7166.601324 7143.316903 620.0798498 480.0190373 725.8563555 306.7665782 844.7944143 1197.038572
Gly-Arg-Gly-Asp-Ser-Pro 9526.614028 10322.07698 11219.76666 12268.3926 10005.46115 10704.86204 13477.5311 14180.14797 12258.98343 13681.92308 14108.56812 13921.46745 43851.06859 43253.2393 43713.3864 48406.33777 42276.12751 44855.28048 24892.35312 19792.56868 22426.23418 20407.0365 20262.11279 21190.26879
Palmitoleoyl 3-carbacyclic Phosphatidic Acid 3266.980101 4520.436703 3086.786429 5839.142209 749.559068 4529.451797 7831.164294 9630.64716 2166.450365 8439.260425 6297.823464 5580.482428 10436.04345 12408.75114 9210.642835 11504.42734 11492.94284 9878.542227 12002.25682 9716.750639 9864.438158 14365.41459 6726.344606 10689.15694
Thonzylamine 249474.3645 303851.728 277714.569 283159.6776 254584.7813 285672.4207 242754.6891 259878.4563 217172.2303 243643.873 279257.925 243040.9345 351945.2851 373583.7549 391142.1917 384657.1886 388096.2131 382670.7163 220163.3855 199938.8627 212997.1778 180870.3398 207200.3838 215933.6956
Pyrilamine 7879.834692 8549.72493 8663.60861 8728.683815 8165.901368 7771.303224 2403.638073 2313.411138 2037.80151 2277.601982 3085.069242 123.0813707 26863.20457 25223.88264 25008.59565 26365.31384 22468.34717 24459.18727 7442.899447 6106.863291 7017.509209 7757.724615 7103.85247 8151.136958
5-Amino-2-(p-toluidino)benzenesulphonic acid 5715.720256 7530.947992 8198.870084 9067.060762 9805.832329 6405.517386 6464.581728 6316.506955 8676.163599 7166.16916 5874.713956 8339.108038 92257.6484 85222.90662 88565.49812 84892.73029 81473.73723 87540.10353 15916.84789 92033.30763 90185.62533 40625.17106 102042.7452 114130.3511
Quinoline 66674.90042 61428.58056 61855.08253 64551.53533 59376.11893 60940.42589 103653.697 99472.95877 98460.84906 101490.6226 110888.8725 102337.6891 47991.01505 47959.5971 45292.56977 46673.6096 49300.87457 45082.89033 16658.31373 16790.12532 17435.73777 16773.7216 16396.02967 17559.25888
2,6-Dimethoxyphenol 13306.23084 13179.70736 12497.53332 13492.56748 12717.19513 13102.6687 13400.9968 13175.0281 13013.04548 13390.59472 13365.45626 13005.58971 58139.99167 57763.74884 56111.6721 57305.57603 55791.41381 80388.21185 26759.41722 25017.71952 27294.18769 29050.92869 25745.39407 25854.05284
Rhizoxin 5771.8292 5691.586103 5540.134287 5871.529434 5275.877029 5272.131487 6833.097314 6682.791919 5514.626036 5955.172338 6133.368632 5523.439424 16235.83243 14458.35929 14734.15904 14838.64709 14717.72583 13937.26692 13918.62187 12167.12292 12795.12182 13979.75976 13437.61052 13897.46737
Janthitrem F 827.8048568 2346.054783 2216.585135 1968.679666 2311.893909 2847.159267 1386.702773 1153.857776 1245.858494 1039.814747 896.7008136 1126.108353 12027.2436 10896.84528 13824.55999 12919.93815 11021.122 14811.81008 27358.21508 18483.19456 17584.73056 20150.7642 17348.28302 27046.06947
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid 9658.417721 9326.124909 9610.517835 9875.792806 9895.193153 9429.7022 7968.998854 8215.30472 7992.347889 7333.08421 8258.216417 7846.308334 511.8129574 60.02377292 237.389584 442.6608081 126.7166898 102.8972268 285.4429004 313.5793388 281.5040742 308.9978979 240.8087854 20.00793695
Anemonin 38549.73548 38397.63564 35092.67206 38592.26302 37262.29956 35921.44369 37579.92827 39416.04791 35042.14203 37441.10954 42095.12194 39302.0768 53324.82684 51494.44096 59665.20032 52898.9698 51423.14483 52933.445 16926.23428 15444.34277 17306.57484 16062.75441 16904.72235 16766.55613
Goshonoside F2 10727.78493 10616.12693 10874.88601 10760.1376 10986.87557 11667.41558 11492.02045 10543.64802 14564.50564 10891.98971 10757.82114 10818.00387 12836.93515 12835.12938 13230.2229 12642.46495 12373.66933 12587.5311 13104.96749 11304.12181 11601.59402 11768.19513 10889.25329 11770.47934
Diminazene aceturate 3593.80738 4655.754565 5136.331718 5391.355383 3564.129392 4886.576139 10642.43597 11097.23213 8900.045128 14373.69537 11094.64407 11654.48806 737.7978602 3183.219534 1799.588365 3345.755764 2736.504229 1358.193051 8441.683737 6304.136705 3844.454682 6155.142283 2187.024238 2553.645113
Tivantinib 311.7508245 107.8529216 211.6364109 258.1436103 234.042272 97.20382698 24.97440243 213.5739698 283.9862969 293.2575332 170.4185093 169.7202225 1185.037996 2689.132441 470.3879577 2682.544316 3168.639384 4699.967622 4696.970311 2991.706669 4177.260376 3555.517865 4058.285124 4032.760651
Azidopine 609.5454075 832.8826894 754.936554 463.4801585 508.9234592 339.2794038 1028.895714 1531.273945 561.0063369 876.542449 821.5742158 551.9554077 5308.396703 5436.463338 6405.883743 4888.876812 5977.363106 7020.473915 15989.69087 13072.41765 15669.75707 14256.53081 14668.27402 13566.75246
Cryptochlorogenic acid 1103.978557 793.4179369 2828.242417 2854.094177 1771.962602 3240.939679 2128.965099 2739.244469 2408.261926 2691.264607 2602.987202 4835.71434 47233.71318 31343.19353 33765.58868 34351.47319 31445.43231 34859.484 108564.0888 106593.0819 103951.0714 105892.7922 119891.7265 105462.984
2-Hydroxybenzalpyruvate 28305.23884 17982.32143 17535.68654 18884.33378 17178.09478 17978.75512 8316.887923 7091.247895 5438.493459 6763.321449 7682.011959 5953.214019 4383.098922 4400.813543 3531.25305 4009.334806 4784.844476 3795.552742 345.2332414 144.9503476 432.469025 934.543766 531.0293359 366.4862353
Bifemelane 1430.074292 1358.895403 1644.887157 1857.296489 1853.349975 1217.105038 5251.330749 13216.03585 7091.548298 3264.744037 9690.328053 3623.172344 83853.62449 85292.04048 77627.24547 86313.42922 85048.85497 87663.01944 16834.22977 12121.05448 14908.54704 14860.93949 16522.15246 15131.29418
1,2',3,5-Tetra-O-galloylhamamelofuranose 68649.25354 76021.82678 82945.11237 83382.50695 80227.14598 88833.67021 48283.30981 49072.73774 56973.34291 51799.6 57371.08225 56089.616 204.7759986 2766.266764 2896.613453 2243.335372 38.20496167 362.5719033 2597.087647 1931.426939 47.19479927 110.8791168 2719.337275 2467.769889
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide 6160.883817 5851.254228 6829.852568 7910.601157 7170.918968 7771.242221 10991.2383 4271.598663 4779.277625 6314.964774 8257.913083 11187.85514 1460.870261 1493.193986 1478.989474 227.7504612 1626.909154 1339.95117 1929.461877 1706.58247 1622.115497 1229.674589 1371.730631 816.7136892
2'-Deoxyguanosine 5'-monophosphate 545.2603117 428.0124871 1084.84443 621.1978176 399.1343121 771.4926346 609.3344185 229.9000674 154.3939879 379.9373101 818.4266636 498.0814792 26994.86401 24846.42836 26496.73282 26959.74059 21901.9629 22961.45176 40645.85693 32195.82496 39594.88091 36124.07146 36339.60502 35200.32732
Rebamipide 32261.61568 32052.73498 31000.04974 33650.9418 29532.60576 32444.70986 16794.93205 25072.07535 16880.47217 17217.15759 25474.76258 15318.37765 2505.059414 558.2309222 911.9582159 594.4859012 941.4344227 485.4007584 3189.342675 2487.844415 2913.161088 2422.234749 3526.034341 2776.936971
Triton X-100 23052.70475 25241.65159 25411.2819 24013.95614 24212.69794 24236.23426 29363.83925 29237.30218 29721.68235 28220.99678 31926.06938 29849.10987 29377.9305 31308.14181 32416.76591 29879.27509 26699.25687 26714.69382 29607.48767 30990.27268 31059.49674 29714.63968 31239.35209 31411.62886
Gluconolactone 55067.46658 52014.92505 57657.35056 55366.54131 58752.33285 50824.32937 45970.53394 42853.20086 43890.84931 47582.09012 47713.60583 44737.36834 36751.01956 330.2547327 28866.51746 49017.62715 33285.79876 49214.75329 137079.8855 143483.7157 107644.8903 145886.4879 129571.1574 145110.8795
3,4,5-Trimethoxycinnamic acid 4782.332614 4427.690308 4311.177073 4346.077335 4416.285609 4241.106425 2031.785313 2014.478757 1791.469318 1598.826264 2145.28831 1712.77746 19677.75436 18758.63463 18364.2352 19485.69847 18983.91563 19079.413 2498.528895 2658.411465 2482.360955 2744.794737 2619.754127 2567.960729
2-Phenylphenol 565132.1192 568218.5104 550103.3428 581310.6448 569994.6161 573902.5798 568887.3887 565940.9921 563564.0955 575781.0673 613698.569 562287.2774 280.8041778 270.05139 53113.03407 23.29651872 43221.66275 121.0589735 35588.56724 31724.24425 27891.57007 27168.54865 35396.35281 33976.04573
2-Phenylbutyric acid 20643.09856 21155.8381 20178.11553 22141.78775 21587.88835 21506.64396 27125.72852 27260.96508 26747.0444 26450.81112 29198.28983 29174.8735 11023.56905 10967.93902 11287.06047 10510.79986 9531.684359 10815.3109 4923.246003 4484.591626 4697.770257 4688.555337 4830.957461 5124.059677
Quercetagetin 7628.942627 7479.00744 2422.883443 8293.797184 2716.253215 7360.976647 1553.11707 993.6756457 749.3852351 1876.709689 1576.489317 36477.81953 879311.1225 797769.7868 780978.3869 804208.9299 793600.4488 775875.8047 1342434.311 1333978.636 1357804.179 1390844.749 1387269.342 1328956.484
Guaiacol 1040.964963 406.7850858 719.6719031 657.4175961 534.1154725 656.1869486 1215.54625 1129.707897 1604.456999 1267.568029 1241.549184 1114.922714 1131.484694 1727.602307 1501.615459 1064.147432 1231.516902 990.1553821 4088.365577 3477.132027 4439.446486 3747.797749 2586.023887 3587.693671
2-Hydroxybenzaldehyde 690.3152838 1822.834745 190.6304565 1169.299662 590.0582745 1005.185438 5154.116801 4337.501697 1184.512647 1323.934915 4068.079953 555.5958198 26811.90341 25208.5047 24285.61178 25966.20611 24795.29047 23240.07104 26445.75273 25698.93339 25942.36086 26298.14825 25841.75719 26306.85019
2-Hydroxybenzyl alcohol 577.4715227 665.6280305 2011.735953 1720.245859 6574.244866 452.7311782 376.5624461 1444.871716 1795.181146 6911.130062 925.4696698 615.959182 35054.01612 36054.74135 35671.3858 36200.19 35187.47272 35717.05811 19969.06272 19118.91856 19977.65666 19794.61852 19144.77355 20294.27174
3-[(E)-[(3aR,4S,5S,6aR)-4-[(E,3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic acid 15275.77449 15907.3218 17605.3858 15540.46265 15776.79994 16885.17508 37729.98246 37394.41677 40976.69358 38019.6043 40124.15246 34128.36248 432.6185485 121.4200735 172.6866395 114.525136 189.4758969 338.0291644 64.30813942 163.7068147 173.4364891 53.9646538 238.9684773 70.45406375
Tricin 7-(2''-rhamnosyl)-alpha-galacturonide 36704.49971 39503.0511 41493.2588 51900.77901 46560.30065 41666.68782 12987.85525 12648.374 15410.69305 13276.38123 16078.21885 10175.67258 852.842955 1155.915242 1477.319343 1169.158504 2164.260329 508.5728456 626.7088094 990.1566111 290.2624327 667.9852081 915.6134349 52.91374708
Convoline 4596.539244 5038.518919 4913.976993 5421.338391 4513.488003 5415.016742 2914.356625 2994.806741 2721.534182 2874.588814 3875.034568 3477.816243 156727.0094 152181.7173 148113.604 157778.463 143048.7488 145199.7335 87618.08723 79148.53547 89893.79031 85784.12724 84609.18772 91260.50027
7-Galloylcatechin 237261.3961 234126.589 231481.3634 239442.3994 245296.6915 237717.7861 278584.5371 294021.2747 287823.2814 271807.0063 278610.4901 262011.1573 87344.00534 80000.40548 84161.26974 84898.15517 86233.78928 85998.52605 55119.86016 82520.64256 79480.11399 88690.08015 84050.29979 81494.72283
Dyspropterin 210.9524389 130.9151072 301.3770201 131.7551894 344.3346308 232.5109187 128.0894788 21.52687068 37.50198779 83.96515637 73.93210945 24.93631762 1355.725422 812.9637831 1322.507238 545.2915989 1303.843312 1026.500934 1076.644782 1153.482806 1528.737616 1832.731498 595.1588543 812.8610945
2-Methoxy-5-(trifluoromethoxy)phenol 160.3753034 615.3918555 689.0491363 762.1342146 524.9168866 683.411531 251.0214005 786.733253 531.1083249 640.4207708 833.2939503 550.1268322 110.7544055 34.24669327 80.66245199 139.3253867 85.77800088 83.03963246 46.21484624 68.05625602 64.84994857 53.04590094 28.49032069 75.25158693
5'-Chloro-5'-deoxyadenosine 24029.22466 30598.0831 23813.07131 26536.24609 24703.76757 25299.00642 21924.73283 20883.61682 17844.7545 17768.555 21321.2675 19638.54691 264.7838709 2281.663664 343.1714783 910.3095659 1118.407036 953.888919 528.8040741 331.0942974 22.13996201 783.2011384 209.0991976 270.4839874
Theasinensin B 35526.39466 35530.75599 37985.61674 64878.41413 48455.43587 36140.78744 25753.85776 23898.70683 22049.78618 23924.12458 20354.65777 16888.62004 841.8670976 472.5895284 1642.98922 134.4293228 440.5779165 956.2765998 2964.039777 677.238904 341.5222431 122.9693362 785.1117078 1167.845661
1,2-bis(Heptanoylthio)glycerophosphocholine 88178.90774 96200.16139 95973.90599 96729.02863 103991.8338 98613.91914 137105.9477 139784.268 129227.7946 120495.4455 141355.6891 129874.9557 298.4851918 179.7407042 209.9745719 213.8011585 211.4832192 362.1789431 2461.530228 2693.244864 2330.15364 1748.809514 397.977033 6028.978489
2,4-Dihydroxybenzoic acid 51150.31734 54168.60284 51795.93314 52281.84418 52721.93555 54453.59148 63858.4018 61577.47778 61932.78618 62731.73904 63707.12485 61177.57885 9214.83848 2884.817479 1952.48587 1384.374501 1923.283435 7591.672088 1414.833701 807.152146 707.5257964 1241.90448 849.4293423 1318.379558
Piperitone 133.5936371 723.6098423 140.2484466 27.81075964 185.8020034 587.7841239 491.9824182 514.3071651 305.7422182 539.7740387 744.8429855 34.24778372 13421.36461 15012.12158 12973.48075 16875.82523 13909.62338 15049.02781 20650.19513 18487.36538 18864.26291 18438.72577 17921.42683 19589.1329
N-[(4-fluorophenyl)methyl]prop-2-en-1-amine 570.3225011 165.0608386 327.2744852 425.4587235 103.2636563 382.4666988 1964.014025 2225.447872 609.5265153 1674.053235 2468.193599 2149.085976 314.0630793 330.7484218 249.5231239 29.47505629 243.1196514 587.7094371 788.9187226 640.1204386 336.7501708 264.768928 618.4902878 778.960038
Setamycin 39.49570572 23.48392002 196.4398147 89.66576213 12.14224644 212.5820741 152.072545 237.108012 37.36097664 212.9581893 343.5879631 109.9482535 1789.885203 823.538604 1460.216501 2054.490366 1662.861004 1338.957976 1787.580564 1742.385968 1824.660069 1847.370894 1815.157759 2123.133182
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid 1202.802539 1370.027088 1551.614127 33.15039103 1132.620517 1233.678397 1657.543606 1440.993325 1774.669209 1829.352537 1546.725282 1637.565254 5203.825767 6159.15272 5012.172378 6539.385017 5609.832891 5937.821882 4986.434037 4062.66302 3903.140886 4158.920881 3685.297839 4364.347705
2-Bromo-1-(4-fluorophenyl)-2-phenylethanone 631.0214588 858.6099339 846.0953409 730.4990768 869.7282608 862.8660102 942.7241189 747.0890652 1066.098767 1118.969814 779.6900498 870.1903101 14194.6678 10815.70415 10186.90294 11625.68846 10356.05599 11740.05276 15510.7957 14657.62189 15266.35462 13350.63497 14142.65766 14367.49404
3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid 494722.2661 568073.678 551269.6175 675287.3849 425158.2998 579784.4369 196337.0757 263677.3652 265290.617 259059.7292 309954.7097 255233.4657 40864.87236 37384.69408 14544.62212 15487.69805 48494.66535 30624.07818 32343.3059 25506.76022 30965.66751 14269.47548 31356.21568 23244.57881
Murrangatin 41664.36495 43401.76054 43652.50317 44016.87056 53100.07143 56231.30738 57419.86221 54043.50121 50952.19355 52763.01887 92317.79675 93044.04472 4936.521847 200.6757841 630.60555 109.3050938 1900.149883 437.2548816 321.7026381 493.5110502 2644.546343 770.6100115 1053.739074 957.3949181
Phenethyl rutinoside 50322.61601 29458.7579 50317.58166 49635.98398 46890.03025 44036.5009 31269.12609 34367.71898 55871.70151 30228.86628 44745.00677 36855.6725 34136.95585 35194.88355 32156.15791 38954.22227 17603.62414 17561.4548 53186.53486 46408.95956 5873.203181 19893.86211 40124.97605 6765.246828
Cyanidin 3-(4-acetylglucoside) 21542.37444 21647.47709 20456.63418 23160.13287 22278.46256 23279.80223 5289.771969 2210.715321 4007.058979 5670.490009 6319.489677 5409.234887 1038.171824 945.3410306 1044.371116 746.0214248 975.1260086 942.7598504 899.5957726 966.6551516 90.15271161 1020.08012 792.6915185 79.39665623
Ponfolin 2760.292815 2594.309625 3169.795408 3359.417691 3061.505631 2924.483829 3932.387327 4267.807407 3769.844972 3851.13325 4374.863751 3816.244126 52.28232556 19.01173663 18.06115319 326.4545278 23.1310467 33.2704767 88.24668726 25.34907647 210.762573 46.57888837 125.1598187 50.69736469
Notopterol 115.1462988 2048.211651 1558.775029 2470.121941 967.387035 1338.815117 1110.944944 1192.94439 1166.786564 2226.996956 16.95123311 38.74586729 91182.26573 117068.0289 123020.6844 116680.933 86725.53357 113310.473 64620.30566 67183.93668 68425.51173 68218.83862 66525.22711 66938.58758
Gingerglycolipid B 31815.64879 32686.95239 31180.44737 37950.96468 32915.45695 32248.02132 19581.81472 20136.90684 19043.68527 20735.917 22313.77497 20874.77282 19467.386 20521.22006 13958.76559 16319.60774 17600.19518 17249.38935 13039.69607 14240.27279 14101.54435 14577.29802 13657.10522 14468.37387
Cinnamtannin B1 1538.716306 2546.295466 1161.17567 1261.97781 438.4516326 1011.430568 1362.956918 2119.79618 1621.415855 1099.892379 353.0764413 1517.535131 10580.43481 12552.07465 9686.278132 10619.28212 9908.528268 12211.73477 8527.21453 12543.92581 13948.2912 13943.75507 12120.84562 14640.30687
Cefepime 5525.884076 9689.024489 5636.82083 39905.53202 50811.33505 11093.30091 13253.70333 15305.69634 15290.55568 12882.43426 16491.31233 6821.905944 16053.73676 27474.94268 15713.00279 16830.72789 1614.232485 17392.2441 2783.881165 5074.787549 4024.068218 12390.06479 4625.334439 5103.786541
Phthalic acid 16283.20362 20065.23008 24836.31263 22210.17856 22648.56971 27523.46429 26933.44596 29122.83748 21883.44576 24925.25796 23842.70957 34809.27327 8358.392558 17192.79898 15219.05762 8384.195441 5449.082344 9098.066211 5479.95195 6487.115328 5942.910248 2649.535212 5810.329665 13570.57293
s-Dihydrodaidzein 1093.795997 1123.922309 655.1135112 287.6059972 1011.864508 659.5337795 490.9875064 807.7117317 1121.167486 506.701445 538.0283192 1318.447866 163.1685003 347.3444873 302.7958951 313.6780217 154.4239481 124.5380297 44.01102714 221.4865619 243.2113455 172.0924716 109.0681009 161.1473896
15-deoxy-δ-12,14-PGJ2 465.6194217 704.6715159 425.85223 128.8367093 520.1172785 171.4818531 392.1590993 619.4951267 650.4467538 62.66333191 549.2774146 705.0955146 6591.011512 2818.889963 5784.583091 18240.1402 6907.63419 4575.022626 34599.59253 32805.6468 37143.13734 33757.28316 34923.38677 34738.18358
Clausenacoumarine 2880.848863 274.8148981 4325.536139 2155.307992 358.4932655 581.3997644 4140.742068 1140.2403 5320.309368 491.3193204 701.3378365 1277.487258 120032.3361 91451.47873 82268.44934 55451.12518 110504.9412 86087.58469 22445.58596 39504.60354 21926.30235 43872.12614 59399.24575 11530.26199
Leukotriene B4 ethanolamide 74.85480325 32.1190699 174.7924161 6.117981463 149.0419799 42.10580722 37.78731881 16.82431425 25.7314982 35.96576511 147.8195431 25.7316073 796.8002568 1639.539569 602.081593 1024.850524 1690.836828 1031.114918 2400.381561 2109.402349 2069.769685 2079.477556 2134.441833 1113.471084
tert-butyl 4-(4-iodo-1H-pyrazol-1-yl)piperidine-1-carboxylate 428.8429728 881.0145251 559.1112436 931.7319438 679.10545 319.145562 1314.847157 1087.290322 840.4455661 799.3730348 1158.785702 914.9943869 8932.564696 9203.821169 9010.178478 9468.344581 8586.331049 9004.820135 3764.481018 2593.418132 3379.800494 3794.460816 2512.098518 896.0089712
3-Methoxysalicylic acid 20747.14146 19979.88809 19208.60404 18733.30756 18903.946 19005.14541 17874.4061 15299.32989 16583.22352 16991.6229 18649.82222 15288.50469 25206.46294 16865.70202 6662.883559 26618.86151 11882.94545 12451.64776 43241.75519 42703.33936 43603.04026 41167.5603 40508.86621 41089.8936
Flumiclorac-pentyl 2149199.435 2382823.015 2383668.48 2632593.815 2282067.211 2297865.578 1230672.912 816960.8135 730175.604 1214713.714 1387964.167 788550.4687 231707.3931 41.46612816 218421.5585 229884.4456 28.87577219 19.96512203 14.97379954 124582.6884 104697.5625 5.673842394 130812.8971 130506.0476
5-(2,3-Difluorophenyl)pyridin-2-amine 1168.204743 836.6804178 1306.356671 879.7036017 486.6169013 534.9358806 11499.43598 10849.15507 9260.008818 9832.865413 11536.08458 9301.555617 298.6011789 304.1845902 17.81152241 269.2034967 16.989533 596.4346865 24.20529574 168.0060867 228.1480905 213.7745533 63.48215048 13.97521431
(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid 13262.09565 13823.98139 12588.00352 20187.57886 12813.2485 13092.42754 13075.60672 12991.14747 16393.58743 12985.75221 13096.93928 13169.46148 12013.04153 11939.98494 11747.40543 12753.90337 13842.83479 11690.34141 18924.43531 12569.40464 11902.14487 12159.12415 11688.57448 12636.91241
Butanoic acid, 4-((1,2-dioxohexadecyl)amino)-, ethyl ester 46209.46856 44764.24406 43600.48616 39846.65317 46820.84966 40848.92407 11471.05294 10193.08275 12666.18561 12493.42356 10028.74474 11517.96862 13668.01415 16648.33998 9981.409393 12617.226 11652.71907 14073.27772 79931.7083 74053.97956 76549.38053 73058.70248 71231.2659 72030.83287
Benzothiazole, 2-(3,4-dimethoxyphenyl)-5-fluoro- 20746.65697 16176.11959 13220.41815 23504.09157 8627.816319 7985.977068 8029.585394 24867.84456 21596.50955 7339.147321 22615.47341 15624.95048 5162.473947 5650.743964 1888.158895 3574.606504 3148.232321 3730.918822 18619.58425 1092.867511 322.2175363 460.6252886 1105.891812 585.5435388
N-[(3S)-Tetrahydro-2-oxo-3-furanyl]hexadecanamide 67927.21182 66809.0593 65934.85908 56893.18745 72149.32083 60566.56149 15126.60494 15269.39962 17432.38762 17982.27082 15140.16486 17743.50048 13211.84048 11743.66261 13028.08262 3833.426925 13665.26981 15776.93132 143783.0733 139413.7152 143949.1767 141427.4899 139147.1247 137239.2016
2-Methyl-1-pyrroline 31164.42865 32485.18138 35450.91913 33493.96918 35824.16441 31786.35375 21330.56922 20279.20451 19352.52398 19047.1398 22919.1747 20763.44271 222757.6848 262956.4457 291363.7045 261363.2342 216425.1335 255314.0217 127785.1397 33089.03952 123679.6415 28034.58033 117833.7635 141517.9565
3-Formylphenylboronic acid 1293.899897 1765.703855 1692.501164 511.7187504 4403.25725 5480.014386 9587.456392 15792.56365 9905.401959 9721.808571 7438.514157 8210.818399 27.38707453 947.8619167 398.930456 53.63289483 164.1561717 753.0669144 52.11803648 41.91040726 111.3741906 220.8387323 214.5309765 250.7151192
1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (R)- 15027.00764 16294.38374 16466.81172 17942.31268 15734.84708 15752.32199 42698.0501 43744.66672 43789.31218 45598.17542 42789.28782 49426.67381 125143.1233 128658.6602 118248.938 116070.4526 125862.5989 120704.7513 50710.00234 47440.77562 47943.59228 47387.37872 49937.31234 50985.11471
L-Fucose 6779.015706 6893.162764 7828.858158 7132.481267 7156.476346 7431.722481 5819.328375 6931.183936 5437.710461 5075.397891 6089.198138 5303.027385 40926.00941 47198.67569 39638.01934 40144.11795 42204.18096 39069.97531 47009.1888 40512.27239 44624.88814 42734.90093 42929.98043 43669.30884
Diethyl tartrate 19436.40368 22697.13949 21070.77672 23082.47908 20816.87592 21146.61243 14534.95577 14714.1923 13436.41227 13735.49306 16306.44636 13499.3827 1533.016196 2467.511205 1300.742928 2370.27204 1260.660848 1191.428333 100.8273225 297.6363872 717.7843652 87.610379 393.6131481 1020.70275
Inositol 695950.3678 398778.2515 915535.6989 310550.8861 265794.1996 297967.5046 815512.5936 887257.1463 1043004.059 909740.7384 911845.3981 894003.8352 613135.9527 699776.491 643917.5269 762303.0023 853929.6537 787362.177 335286.1952 360649.3295 331189.8527 353143.7411 330095.0368 365182.7373
Gramine 391231.2433 403818.0341 394762.6391 411735.0896 406301.0739 397117.1237 390459.9907 398508.9751 400251.1707 399423.1024 416802.4146 413797.8424 24163.2234 18692.84523 23221.1315 27187.45422 22481.02361 71.07517042 14.5206949 7120.284574 3150.675039 10317.01195 10097.05947 6377.028915
2-Hydroxyethyl salicylate 2547.576804 1952.269381 1320.769828 3273.525487 2933.643324 2437.321692 1067.899453 1368.035566 575.5290069 2329.418503 2784.041969 3191.632014 48675.10228 45485.49831 43257.46925 45798.33748 42933.01388 43654.82468 3868.921956 3301.125264 3821.828125 4595.296815 4344.85154 3852.237277
7-Ethoxy-4-methylcoumarin 98225.22634 101244.8978 98950.38392 107035.4778 104434.0165 101747.3933 107169.4606 106782.9984 107120.3704 103297.175 106113.7341 106651.2605 26148.23974 4634.684195 18450.55205 50124.93315 29492.22248 57980.53307 18400.68935 32705.50337 48906.56185 27805.70288 26697.97805 2324.973161
N-(2-methoxybenzyl)-N-(thien-2-ylmethyl)amine 351.9883451 426.648122 246.1567682 554.891978 217.9647919 170.9707552 1397.886463 1094.597025 745.3560102 1031.292187 1178.618111 1153.441935 210.6406437 44.34506444 118.3122028 343.7913112 197.0138186 82.33916486 54.16124776 82.75141285 128.7053232 90.19345907 134.1341244 226.4044643
4-(Difluoromethyl)-6-(2-furyl)-2-hydrazinopyrimidine 21.85884321 8.841784566 24.52267167 15.2464345 11.01448513 17.55140177 115.5479961 492.6812271 584.1249716 418.6638564 626.9211768 984.1426238 208.1230841 22.10458456 49.65048377 45.30514308 124.6733029 57.01850805 37.09415598 33.10286585 14.97590253 11.5623375 26.6916503 33.03390826
MK-2048 21130.12388 23010.67568 21770.46601 21302.51696 20891.78798 23027.21082 26953.22732 24817.69249 24909.24544 27724.47045 27987.96382 28014.47424 4333.082873 13049.66351 14496.20375 11734.24995 636.4705301 12173.77851 1617.676404 2746.428546 2422.253954 2714.307985 3978.973562 3808.325849
Glycyl-L-leucine 4146.161886 4191.78414 4627.081669 4783.921765 4209.066562 6760.44725 4875.276043 4918.653134 4497.284421 4775.41808 5675.925829 4568.77059 7832.599426 7767.237114 6861.306874 7597.661699 6897.995891 7168.628822 5758.286195 5693.417956 5979.577278 5535.390121 5785.008404 8136.2298
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 51398.43916 49151.81816 49482.30867 47665.92523 48067.8973 46914.1915 57771.39676 45837.47752 59531.00244 47294.94334 47441.10086 46249.63935 13702.949 13077.06308 13386.99525 11982.7629 12695.93782 12105.62395 7661.708325 8004.130353 7813.14053 7598.191526 7902.433635 7762.950712
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol 9434.545039 13524.36354 11728.95033 10859.16187 12397.85226 12395.3959 7652.872288 28468.92543 24741.20294 22852.56589 32921.91407 21353.64232 397.6737677 321.9723636 661.4984214 637.9465775 732.0332637 396.1848317 3403.599857 2876.053973 2733.71934 2215.352557 3228.544287 1565.734047
Olodaterol 2626.34895 2879.594659 2353.852167 2830.142169 3408.427808 2666.840721 1298.415715 358.482625 2287.113855 1870.597147 2134.718852 1935.815013 3297.184357 3768.912648 4651.314254 4219.400775 3481.646135 3705.019715 4255.366198 3306.717211 3542.086564 3544.355165 3632.271986 3860.748393
3,4,5-Tricaffeoylquinic acid 21844.88177 21522.2008 28214.45329 31322.86786 30582.97883 29187.67609 39751.45848 38577.56961 38646.99286 41874.86546 49170.36673 51628.26353 1524.32826 145.3266462 244.6589795 2098.584595 533.8459987 2167.857709 452.8617529 259.5845176 144.1859978 544.9344164 803.8865097 428.39495
Pavetannin B6 168269.5363 178434.1271 160489.7041 164749.858 172550.6965 183015.9718 132442.5159 131098.9427 123657.485 130424.698 131775.8306 31220.40526 42735.41123 43933.67338 37851.26095 46876.74893 42752.87805 41635.36222 8512.856238 30691.11658 3746.470078 11212.99191 10741.64446 14407.04803
Vinblastine 294.9630528 338.9663154 3182.718831 2347.145877 677.9333987 2327.386857 2861.057302 2837.539846 3913.505638 4169.115953 437.1951021 2511.387722 83834.25363 84731.62383 68757.05961 68175.54538 80582.42865 76769.12873 161461.6317 97101.25337 73139.48795 142758.5866 121598.925 129054.5929
1-Oleoyl-2-acetyl-sn-glycerol 2415572.013 3088336.891 2671261.303 1520574.515 952672.5052 2672522.355 1889301.392 2137709.296 2347749.538 4220117.411 1454097.301 2014354.108 1819016.759 1526732.455 1273534.537 831139.5083 916790.3054 1618657.151 1930472.076 318925.4303 1549361.432 1337990.196 1605696.623 1644147.338
(5R)-Dihydrothymine 6638.306231 7201.074041 4253.51999 7843.169415 8864.976748 6654.349238 6532.629525 6797.046194 7195.038559 8256.359194 7588.59668 8307.474343 253.9139916 571.1567973 65.3345188 242.2663544 12.93250301 76.75520907 269.2314678 215.4858793 229.8458739 221.1980223 251.3901472 231.0208738
2-{4-[(N-phenylpentanamido)methyl]phenyl}benzoic acid 21020.44493 17826.9693 19125.27253 22176.61616 22937.66777 20469.53679 52463.88538 54403.54929 58935.05707 58314.05538 55038.55741 61730.19275 153375.8559 147847.5498 146586.4052 142640.2841 141959.2727 147831.5813 68554.87053 58741.69661 65304.24978 60947.4595 65164.36494 69472.35558
RA VII 5549.350783 5117.360128 5404.799259 5827.440892 4196.260099 4462.969403 4922.687619 2958.392986 2964.417532 3065.113735 2289.844125 2847.881331 7216.369627 14398.62318 14854.09606 14629.83702 16199.8267 15309.03924 6999.835024 2343.175727 4038.224632 4789.469529 4052.186197 8222.65893
1-Naphthylacetic acid 501.0726063 376.3794465 903.2332948 753.7364237 1055.043735 569.1398205 1025.654854 593.3732511 681.4446658 1703.830621 1618.376127 1429.591959 29706.32357 27917.88067 29413.16478 28575.24433 27880.98539 29810.40312 12568.6579 12804.45901 12222.68356 12851.06409 13628.29539 14386.40743
1-Naphthaleneacetamide 4736.102899 4901.296705 5252.269909 4255.458551 4958.592748 4875.446438 22306.20057 21505.39126 20982.7157 21405.86648 25845.95675 24071.34082 807.726919 984.2473638 635.3529999 627.5001907 1126.094854 1438.869468 546.6871431 498.6861269 407.7892281 691.4624868 519.9947922 536.1704369
Brompheniramine 2002.018006 1178.775909 2619.759719 896.2343 2318.869531 1828.947407 810.8427869 1013.122784 1183.264389 753.6463998 666.8265812 737.7214151 34.71869069 897.4676355 224.8464502 937.0599548 43.56379662 812.0101947 126.6406397 187.2040685 278.5164696 203.5181951 50.25953137 221.0721311
Mirtazapine 1702.924818 1663.257478 1847.745322 1569.001161 1462.31451 1224.784526 1313.58475 1379.379062 1016.585414 1122.444278 1371.808305 1819.643843 20913.73971 23020.01922 19374.51717 24141.60093 23320.19978 18696.47091 13492.04351 15279.53927 14712.60901 14345.71744 13504.59163 15721.11501
Curculigoside 1062.919711 1657.733316 1324.485751 808.7866238 1241.629604 1441.482504 1166.371608 1025.890295 1324.147807 989.0483816 1674.780022 1159.778278 4408.241561 9925.107739 7433.566399 8244.931347 7674.360505 3630.414159 39137.04241 19862.96105 44594.33211 16870.11419 38505.20889 38214.45997
Flusilazole 21183.08366 22824.30466 21349.00566 24019.93666 19513.93072 21793.50433 8308.850809 7177.754506 6236.989472 7438.869856 8332.082959 6984.028474 10369.02576 7047.120101 12243.22497 6063.03466 4543.26625 9627.685494 1530.080527 370.2403251 8462.153145 8929.43685 8260.424499 7220.026571
2-n-Undecyltetrahydrothiophene 4964.796624 4317.430374 3340.966168 2209.645524 4247.309241 2662.44635 2174.061878 2897.440291 3464.916611 7010.974962 7030.093019 3448.63772 10689.74137 7235.723102 5049.094905 7223.782999 4094.12445 5005.034777 7775.653448 2496.651135 3699.224786 3936.485331 4755.544726 3451.041974
Pentalenolactone F 7507.493818 4176.532228 3521.556588 1968.502249 3689.806958 3547.205784 1822.501701 1977.997454 1450.971138 1798.87279 1604.593794 1069.420641 3899.388943 4971.538588 4853.097715 4847.028854 4313.803782 4615.514446 616.5219811 486.8318651 1671.497882 1556.558681 766.7603831 467.8798711
N-cyclohexyl-6-mercapto-N-methylpyridine-3-sulfonamide 71895.33612 85196.54881 72451.88089 77724.23876 84736.68437 72485.72457 80248.5284 41881.61746 77794.09266 80869.23651 85465.43068 81958.55667 2463.445942 7406.009898 809.3743679 1622.912647 1766.948088 692.8645829 627.8895342 907.2792627 328.5103291 612.3428971 352.5136805 690.2105582
[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetic acid 3679.500065 3079.592716 3563.312425 4229.095235 3831.183142 2988.318277 3201.319387 3307.651321 3519.785681 4213.967148 183.94899 3879.540834 33262.26096 32796.43048 32903.52435 32528.90439 31976.18014 32128.88564 25598.00294 24189.14721 25047.4697 24833.79303 24850.83847 25033.47982
4-(3-Hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one 17425.68318 32770.9362 55619.17168 3370.461996 59535.29298 48619.41514 83029.47958 4036.860626 78977.99023 35470.49399 88347.72878 80836.1783 96.6738836 48.14435297 4380.966464 69.5459662 4310.680779 149.4198625 3150.156253 2340.418411 2798.873004 2500.305912 2840.920846 3974.478586
1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine 130425.3499 133400.5616 138094.0905 138440.011 129394.6798 135279.8164 135667.451 136117.545 129714.6498 130525.1181 146545.5488 135138.1554 475971.5578 496237.0072 434315.5757 476654.2528 477024.119 453576.4331 487144.594 460001.1057 496759.1738 480565.3605 471217.8322 500071.1215
N-(1H-benzo[d]imidazol-2-yl)-3-cyanobenzamide 5545.585373 6071.624824 6713.764325 7010.313605 6483.823412 6745.566908 7610.279874 7471.269779 6424.564826 5531.390449 6637.807245 7386.966419 1633.269963 1824.678532 905.7749976 4620.05477 835.5801685 1407.056743 330.5751754 362.5221417 148.4555477 459.7233027 560.3462758 369.5313838
Pyridoxamine 98215.78095 92054.52131 97990.17131 96970.78197 95733.8191 96305.56807 86850.58399 81077.80821 92369.82508 90248.17357 92341.50673 83466.44097 90860.58581 95522.66837 93284.60897 90813.12353 84781.9832 87355.12888 93493.65466 90260.4311 98710.48191 92244.16846 95866.41667 95260.06324
Benzyl butyl phthalate 79.23062639 190.388525 451.8979098 42.49857998 43.99327776 28.61709153 372.7734661 6.193242464 165.2298313 243.4272135 171.4713059 20.50188367 16769.31098 13687.78418 12868.65558 16859.2681 13295.83812 17313.22072 6426.997771 6279.928996 7033.977853 7102.818385 6492.517752 7124.499764
Coenzyme A 31901.629 36126.23787 36127.22678 38616.78247 35979.48665 37575.44137 49395.19637 54080.38557 50957.31679 56166.46742 69386.03857 60393.35181 310.363537 2882.272437 638.2453593 449.5275351 1595.755065 398.2194105 4053.816958 1238.065876 1407.124096 2767.340778 1640.546268 2322.867924
Cefpirome 4378.622953 798.8773487 5104.119288 5759.077994 1382.666528 4592.6513 1571.793741 1561.640614 1691.733206 1722.675676 1573.786155 1705.536871 179.4987592 174.006368 108.3758569 321.1613189 484.3126532 287.081782 198.3036629 34.10113189 201.7296418 150.7717001 282.2401553 22.65679827
Rosavin 10770.78731 9461.81272 10539.72337 11195.36982 9265.463355 10702.78763 40859.88139 41698.20144 42213.27779 41590.50643 50178.97402 43085.2038 64.90517275 1748.356311 1101.178429 392.9703343 588.6406591 30.69162773 532.0444674 299.7007352 292.0024182 346.8784456 88.80415367 380.3725414
3-[(2-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine 2635.977293 2116.376581 2699.457131 190.3058535 2766.597855 2510.098056 1651.138735 1685.544989 1357.34266 1493.372151 1532.453167 1526.311423 7.233969281 132.0206329 78.89580707 9.494601522 216.9134256 39.03336644 105.570374 72.5661201 127.1705605 109.6398694 65.10566884 82.70089834
Lormetazepam 7108.380745 7726.439848 7666.787104 7452.319626 6856.650535 6980.924687 6628.449692 6496.2912 6308.229913 6320.782063 6444.526656 5857.259258 23716.12567 22589.28873 23924.031 23381.58448 22905.46205 23809.75316 5763.26176 2751.662336 3135.042702 3223.051167 6785.59757 2156.771197
(S)-4-(1-(5-chloro-2-(4-fluorophenoxy)benzamido)ethyl)benzoic acid 3945.244081 5850.37374 6195.669177 5539.211063 5367.104786 5791.180344 14047.77928 14977.69415 15570.91855 14978.16824 15527.15859 16247.84788 15604.51641 13695.14812 13037.68995 17869.98106 16251.53131 11250.95804 2053.479018 6276.121354 6003.151522 6689.405414 4996.522753 5478.586586
Temazepam 34315.88172 34222.41356 31057.20409 35957.92143 35667.24536 32276.52329 51142.32669 52397.76832 49338.43122 49763.83911 53593.84738 51834.26432 127168.9295 128386.805 118193.8449 153603.3855 124489.0347 148076.8179 41526.49355 39378.55751 47665.1591 40864.2887 42881.39349 10239.07552
Asterina 330 3110.570816 2797.251383 2787.476116 2745.998879 2732.869426 2757.276956 1380.086678 1587.222121 1546.615282 1758.29317 1893.783264 2035.055022 9709.952367 10707.26412 10064.62237 11527.47658 10100.00036 10264.94787 3181.224753 5034.040261 4956.488298 5297.926822 4562.945279 4893.549329
Raloxifene 81685.83029 85157.83814 84733.06246 89609.0978 82839.74693 76598.31144 62956.22893 61460.94176 52871.75299 60184.76377 66836.27072 57581.41357 42726.40274 35004.55068 61885.2622 39920.92813 38823.35469 38757.66084 27905.94549 26417.8432 23054.65693 25609.10399 28246.19803 29792.76709
Catechol, pentaacetate, (+)- 68006.99705 67637.05909 65271.66457 70690.44516 61942.58826 65025.98551 60224.96221 8989.767617 69533.25491 61610.85053 65642.18467 62321.53167 5964.34494 7132.616045 4966.258509 7089.992577 6286.288555 6487.959295 1151.399998 1397.475766 1623.619316 506.3780466 719.7484027 1409.421959
[2-(3,5-Dimethoxy-4-hydroxycinnamoyloxy)ethyl]trimethylaminium 382198.8559 412737.3446 423679.5971 456660.4547 390908.6618 418182.4526 211439.103 205328.1497 184886.2711 197719.2013 233201.7947 217016.0073 2332228.001 2106384.895 2164299.63 2306483.483 1939172.457 2051997.712 1442446.316 1292023.174 1507403.044 1367041.547 1328461.395 1429485.179
Toxoflavin 117859.0623 179905.0618 167121.3646 187244.2359 111805.66 113434.8693 18519.14849 308691.2399 334851.9995 134534.5312 243753.6779 141637.4043 12327.19214 55.28894632 9530.130218 18.47040899 61.60218969 3.625666984 3430.141035 4642.980182 18.53881381 4.514979159 32.56257431 3466.723206
Lapachol 2560.194771 22869.50221 7666.024073 26920.74974 19665.0944 26302.47393 218333.0185 218657.0978 87962.53619 85104.72226 238926.9214 257349.4024 569030.6205 483316.7809 571742.4001 533383.4239 491603.9228 530417.3561 21956.49162 21431.02783 23840.67171 21966.88487 19456.23865 23454.24069
Dibutyl phthalate 65244.31677 65333.8373 64948.70117 62429.82937 63536.43136 61220.83708 78062.40318 78762.26948 91315.96423 73240.07896 79709.72131 74065.79039 73394.10855 70980.64902 72626.35072 68972.80623 72239.91029 69495.20089 69872.42978 73604.3837 73112.3167 73288.58175 73679.7301 73490.53937
Syrosingopine 1395.949252 1140.462618 1079.463788 6.462339726 1012.116777 4.633185365 1684.840298 9.536650593 1285.891695 1633.002332 1402.623571 1032.394916 27019.58464 20786.17523 22053.38381 23985.28169 19103.09246 20230.09781 3285.151775 2702.80346 3130.46281 3268.025038 2937.941694 3777.519361
2-amino-N-cyclopentyl-1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide 6816.962381 8160.812202 7716.463519 6786.1348 7612.037805 6535.162748 6649.445194 6540.61854 6234.360944 8197.305511 2539.151378 1623.62665 22514.0185 19329.15336 16810.1275 23663.79013 20399.9475 22345.12213 9482.410887 12889.58926 9203.116266 9954.910005 9461.434531 10286.91727
Dihydrobiochanin A 4591.662421 6381.316621 1091.427349 5932.797063 5888.36543 7253.073945 499.4804251 444.9012003 465.452736 114.7298166 57.41599232 243.9399383 34687.20207 31455.08713 27015.53358 31299.44461 37061.69147 30491.63642 8520.160493 7881.10577 7500.759993 6808.247581 7543.708048 9167.200654
Lisinopril dihydrate 6914.694675 8076.603791 9731.499704 7784.042181 8019.395792 4682.045378 8878.20629 9743.287268 8529.689795 9953.802942 10797.95896 10395.35434 11257.57414 87815.10222 11515.72857 7615.38999 10578.43504 12478.83155 19244.70915 11555.4022 8920.211182 12505.79425 4574.92566 25220.02297
Cetirizine 6243.821303 11435.65738 10546.61227 9686.938185 11643.36402 8151.534096 13995.054 8762.961181 12400.79532 10842.01775 14588.26003 14360.06338 10200.28993 5143.238089 16181.68359 15250.54887 4461.063603 8647.043617 1992.764109 718.4792882 1258.812803 1125.297061 1449.441998 626.8857653
4,4'-Methylenebis(2-methylaniline) 87.06561536 128.0776657 50.58663078 106.1093746 772.0294249 18.03780344 177.8595034 169.3939393 399.4519358 76.68640888 341.6085431 212.2274143 19609.55492 18415.44893 21645.3315 18830.30936 17903.58295 18192.07246 41011.02326 38911.46385 42616.8481 41312.56848 43939.78737 40713.21509
LPE(0:0/20:4) 159555.2878 168769.183 168497.4237 163758.9452 157666.0972 157049.2797 146878.7822 160685.5178 141562.4651 135644.8557 155539.1421 153224.5421 331690.5085 352723.6891 339147.0035 356670.316 348701.6597 329309.889 385027.1973 334299.005 380424.6292 359799.7822 351882.8163 380567.4092
4,5-Dihydroxypyrene 1163.780742 302.3405553 813.8495802 548.0734712 1058.94351 705.2404809 81.49268352 104.2943088 56.72896289 110.8480332 52.19053332 76.32299174 20.19264088 107.0470944 80.31282752 96.02465255 51.61643454 131.0434753 7.267071045 14.47667131 5.400048679 60.61190377 31.02173439 33.2906052
Saucernetin 2568.091071 4145.219014 4750.387395 3007.458985 4165.385748 4281.835127 3893.586961 3856.498635 3836.580147 3292.115855 4554.413666 6723.887115 18.38711085 12.55700914 522.3535636 419.10969 97.87707105 38.56853596 34.98048778 72.42728751 73.28902109 39.57709976 80.93623178 53.81578726
Nefazodone 5496.875277 5071.305304 4874.623056 6248.06742 5359.312719 4649.207835 1233.154475 1753.520309 2109.981392 1860.571415 1520.978215 1966.739109 55.86137924 130.6982042 111.9178231 14.64986471 164.4825961 5.435729251 31.25306972 20.78833898 101.2533192 134.0690564 5.327207719 37.8315904
Mercaptoacetyl-Phe-Leu 45990.44181 46040.99171 45645.61734 53269.29332 24782.8137 49859.41582 45201.72098 44733.29487 28443.4198 9422.285395 50470.86181 47282.8089 2261.815711 89.12247075 2738.011911 2048.897008 1833.516495 2031.336808 297.1944229 524.0690728 1681.844687 467.6250363 1099.601089 123.9918968
HC-Toxin 34092.0731 33850.29835 31959.00135 32475.09013 30775.24266 32353.43112 38916.58885 35654.03188 32048.13313 34115.82223 40928.78915 38666.28217 85879.0272 77680.52764 79225.84267 75966.84353 72931.9359 70919.70522 108933.1223 98013.98456 111627.8408 108499.4782 102745.6487 104312.6429
1-Methylphenanthrene 24212.69098 23698.49053 23566.65362 22144.26679 23991.53226 26410.78042 47790.70369 20338.71517 46521.00695 51917.13357 51906.11824 17584.47376 9962.884873 10591.65095 10206.39058 10471.48048 10935.51544 10437.29124 8522.906241 7753.8691 8489.424323 7586.876038 7930.472846 7794.831067
Diflufenican 2970.942823 572.5611575 2299.656362 3581.445299 4191.916917 3970.655834 510.6160115 4896.21437 4596.811422 6118.282352 4614.785085 4762.238964 80934.52123 85262.38686 102570.4275 86668.84859 76819.12927 84830.353 157019.3913 145040.1091 168664.2499 147101.8549 147452.237 225808.0397
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 376133.4449 387795.0074 376787.9161 382203.0187 366534.0522 370005.0381 429195.5377 431520.8419 398948.529 434617.4598 472883.1261 421852.1913 22732.38913 23746.1613 18891.01954 22408.25299 22728.88981 101.381007 4855.543427 9021.675557 4280.387035 9959.661725 7535.262683 7269.833575
Neocarlinoside 91072.0686 91990.91608 172112.4356 104986.5804 90827.0891 99199.55871 91039.76894 168319.8963 164000.279 90578.88455 98274.20932 107349.187 1186.109553 7890.006844 7643.338838 6527.664462 6217.184728 569.2999282 1479.583785 56.92050867 4411.136859 54.17692178 165.6951461 4168.156248
Alanycarb 21958.55509 24779.13264 23551.43434 26250.66642 20068.5136 21789.66755 15590.33715 24937.42896 11207.66834 13858.2981 18349.29877 13657.37138 1365.352233 2160.680734 4382.278073 3675.285708 1292.987457 1577.269448 2245.172764 769.4349025 177.3995552 951.7447478 476.8399412 5427.309041
Isochinomin 12976.57993 14814.9659 13161.71244 12453.33815 13187.22266 12502.54943 25154.36132 24241.43118 24463.63367 22233.70254 24102.28669 23433.12773 8552.73236 11118.67708 5872.84311 1783.035257 11270.11754 7050.183677 54890.42718 53540.40612 25459.13676 54229.13495 60815.72275 39530.07518
Cyclododecanone 22914.64773 22177.62185 20522.52503 21546.55163 19855.91112 20718.65558 33006.29462 31172.08412 32038.64225 29224.70187 32215.12756 30317.38557 589.4898378 715.9071709 562.1580388 3548.642242 831.8580319 457.2449176 522.0227171 4861.894529 789.2024856 288.407174 6196.803561 308.3011429
Riboflavin 7675.398541 8067.108042 9592.3248 8503.202588 9176.867389 9422.480673 6500.449491 6130.159009 6316.16158 5650.018734 6807.994337 6760.20884 580522.9239 628895.6353 594692.6038 640543.0667 586910.3857 587419.688 684510.6961 607642.6429 691327.5098 673778.0852 597826.7816 652378.1897
Rotenone 874061.569 901323.2034 862808.9743 884163.2845 849137.7383 861906.172 1174718.743 1121737.238 1137892.712 1111622.401 1171254.199 1106680.518 403378.6609 420428.1634 401515.0372 370667.879 367530.9787 379627.5534 151695.1394 158990.9424 146334.4548 155369.1975 155563.4033 158569.2362
1,5-Dihydroxynaphthalene 3184.19685 3185.622424 2972.020652 3035.028468 3304.886724 2828.659738 2362.395939 1901.190306 3182.827033 567.6879301 132.4125623 2471.611648 430.1536226 234.3713643 489.6256472 176.0188941 510.6815111 187.4621631 213.5243885 521.0243826 324.4822097 264.2614768 233.5542436 545.3221449
Methylprednisolone 232.052828 300.3871229 208.8546992 211.8267207 85.32255289 117.4682445 141.1224778 204.9965611 85.70329287 44.7621832 186.1892246 104.2757075 51338.1795 25409.74036 21634.8066 64710.43449 32876.6706 27995.36798 2890.565562 2182.455555 1466.834974 5213.851209 1301.447681 1738.227598
3-Methylindole 14926.56887 15444.88396 14693.77004 15681.86397 15000.18414 15129.97394 17821.66141 17740.15611 17106.33342 17868.0796 18871.55306 19246.80591 34649.19304 33097.06277 34342.17303 34080.62975 31645.13085 31666.58141 36522.99043 33951.32394 36567.05517 32859.08634 36650.63801 37381.79828
DL-3-Phenyllactic acid 122786.3293 124153.8115 119027.0556 125608.1229 118583.0757 130495.6024 169752.1456 145224.9682 222282.5215 218966.4822 171535.3865 162249.2703 126444.0884 278320.5879 222546.0246 300280.2197 228329.928 230194.7241 97675.94227 89642.715 94722.50332 58302.80541 91341.67837 99207.5176
Aceclidine 6374.614648 5783.31243 5957.216032 6652.765737 4462.155336 6659.267816 4557.611325 2819.472249 5027.130595 5634.59058 8692.395144 3663.497808 6818.457173 7647.354684 4891.596331 1249.425641 4637.432482 6289.061631 2497.736367 1086.19803 5893.91179 3351.222143 4736.67607 6178.192433
Bifenthrin 44638.74942 42478.20958 62452.11355 44989.23422 60601.25492 44612.37901 85369.11106 87550.35782 83152.11936 86243.20323 93570.64366 93061.69365 335153.4309 331686.3322 331764.2588 336804.1865 330146.5012 335722.789 48920.68405 47822.82431 48526.76874 50010.60194 85175.68985 50381.73752
Cefpodoxime 5317.506258 5183.516487 5362.31577 6435.322158 5928.196246 5604.24415 8659.574333 9887.208885 9536.958205 9883.571904 10964.67783 10205.59845 737.2366711 62.73083792 42.72843016 53.49937311 57.99676051 265.7193155 142.0323544 64.38851085 73.38387005 89.24478501 94.57038365 51.13209545
2,2,6,6-Tetramethyl-4-piperidinone 10327.46045 10252.15723 10593.85392 10241.91415 9862.703627 9895.836075 5172.004887 4671.303256 4757.151707 4613.959211 4337.911058 5548.673744 6561.492461 6994.867021 9302.669818 8511.074274 7166.139939 6687.772356 7031.571987 5015.863377 4914.4345 8557.537758 6698.353254 4039.246233
Ozagrel 4246743.223 4357186.202 4223429.873 4496006.088 4124155.44 4337751.561 19892974.55 20088648.32 18754804.15 18066733.4 21755464.94 20977535.03 47119.85014 40439.53431 49289.54573 43530.88702 42321.43012 44831.36233 23559.59436 21322.14261 23955.57864 23010.69838 22398.82608 24506.65726
Benfuracarb 1139.292267 2186.119383 2727.675579 1992.981454 781.0311948 1697.920555 800.1842909 655.7284205 1753.268274 1488.554056 1890.786243 2338.179719 5612.974678 2450.699895 5538.252309 703.433637 4668.794375 2832.963781 663.1118001 322.1648819 862.8996415 904.7474826 836.5452454 1331.594691
Precorrin-2 262.4065945 622.5245908 316.9211117 386.3524041 371.1916127 419.5515984 8.119206994 44.1432366 74.81467123 66.70850751 165.5736135 76.556538 40.29523031 26.82529676 17.56527588 11.4202732 2.049025717 28.38036598 1.38308769 4.520374578 17.23014503 8.305855913 10.01024995 8.225851372
Ranitidine 7328.787732 7369.273137 7449.566548 7989.589227 6864.560963 6661.295906 3768.139155 3335.899188 3058.884235 3421.8562 2791.051919 3240.272632 13282.68769 18217.82369 12857.42081 14037.49928 13520.86444 9782.40063 3268.059141 5115.448114 5868.84755 2803.328797 6524.741963 3204.13316
Antibiotic OA 6129B(sub 1) 5358.599025 7349.586606 5037.900715 6342.517906 3499.778567 3844.699173 14723.557 17867.75793 19080.14223 32806.66507 26304.71639 35075.21868 13584.35598 10548.84244 32354.12087 47803.87005 47117.65922 47378.61131 4074.501692 7770.815977 7411.728891 6626.339998 8872.430384 8640.771811
Ofloxacin 7598.979659 9423.453424 8481.293639 8178.578963 10724.29186 7701.538644 6705.557602 4202.554439 4711.02661 3867.855455 2193.502792 1912.030877 19348.94875 19886.37609 17786.71636 19933.52828 18417.97153 19266.27136 10638.9112 10345.2753 11128.58929 9650.891588 10109.98189 10805.40642
2-Methoxyhydroquinone 11162.84924 11842.15485 11657.35289 12257.8754 12012.01908 12105.15842 9798.952118 9668.55929 1856.467625 4517.77799 11122.1818 2047.479232 1766.882717 466.7609454 3988.203929 2144.396393 3072.783142 4299.808929 17337.20131 17396.45846 17967.51517 5818.576166 16552.87583 18328.39267
Glyfoline 2314.637418 1524.400083 1674.904906 3658.598191 4784.496927 2124.066774 5300.457808 2641.549105 2005.334779 2159.831388 2608.005771 4327.571851 10412.19039 8631.619752 11951.70201 10229.10828 10577.1321 10396.49263 31339.02712 27157.59767 31309.36023 24411.99119 29797.37112 28560.12987
delta-Hexanolactone 37744.84725 37378.13495 37389.61495 43933.93129 35976.19807 80351.77656 35825.71709 24491.2679 28967.08646 31438.40861 4494.414113 6418.92723 17423.9699 8947.831969 34917.17862 10264.72345 9132.454439 7194.859748 16763.40175 15305.20328 17076.27537 18366.11585 15868.43785 17203.64925
Sanguiin H1 242.8194949 205.6870689 547.4609805 300.3308853 277.8567289 230.4421841 1134.846148 1060.086177 960.6464012 979.9707006 880.7376351 767.1363367 756.5734123 820.8198453 272.4732528 539.6645452 1226.556728 755.0811198 1186.051165 519.8074374 542.1966445 745.2991821 1325.120897 844.8153141
Tetradecanedioic acid 435.0532677 159.5460526 189.2675862 402.8695313 38.34649111 12.62813116 225.3047572 248.0962196 67.76101792 231.0058557 122.6015053 90.86145021 27371.62475 30895.99079 27704.65544 30943.96381 29979.35551 29477.66917 28347.03864 25261.54288 28566.80303 26963.65171 26231.07912 28404.95216
Triasulfuron 38190.07213 35639.4757 31612.05859 36292.86663 37820.59185 34359.60884 101138.2746 138974.8983 115021.6308 134082.0809 145133.7152 127443.3389 69954.43247 79488.14969 79797.95104 66461.16141 85801.33513 76435.29459 5986.136362 7722.091284 6095.93782 7759.15171 9272.338292 11439.53465
3-Phosphoglycerate 66037.74036 90904.67502 65914.30158 69272.65218 67235.81988 65599.10472 39484.08992 37653.4342 40101.59579 39592.99527 54901.94392 53244.81526 51730.60494 60844.20998 37139.49563 39415.69444 39207.82918 51118.18717 31404.42467 28695.44813 27498.16497 31758.10594 25066.05615 31162.06988
Visnagin 53571.32674 54273.52244 52414.79644 55265.70457 51456.4666 53087.99132 123117.6741 127322.1114 118283.1991 123713.6249 134099.5599 51918.45092 23664.05553 25112.09791 4013.754763 22915.94531 23720.46289 23611.18575 2484.147609 2848.924925 3011.59267 2030.653756 4727.100034 1859.012802
2-Pyrimidin-2-yl-propionic acid 672.6597436 254.5960632 93.4817358 630.3647239 404.8029947 1140.744441 629.2747866 767.5724561 393.9793461 460.6376495 284.8916189 578.5149587 22405.71098 24823.94404 22353.80623 25490.99883 25428.11101 22707.76868 32276.96226 28747.64971 30483.88476 28657.1226 30661.32862 29877.11415
Zofenopril calcium 1860.927048 2205.061525 1599.6319 4499.446519 3391.09175 4168.213693 2517.48739 1338.554237 3116.062669 3455.381698 3627.782872 3888.677933 32398.8255 31945.08724 32049.40112 31684.5057 31146.1293 31294.8708 24933.51945 23561.23538 24397.27717 24189.14721 24205.75018 88.63598155
Dichlorophenyl-bis-triazolylpropanol 3601.340266 2765.314097 3507.599948 4029.376799 2288.636614 3187.327825 2065.199452 3378.251692 2158.961923 2099.585133 3654.942846 5551.923738 22.03944017 15.79489329 157.4492525 22.0394081 106.4506654 69.54670594 122.3353467 16.65197393 58.77190685 229.5768534 51.42517243 17.63151872
Silenoside A 12707.80107 15251.28088 9118.452641 20070.54389 12438.4906 19371.08462 19752.07086 14134.4867 16259.03033 14262.49738 21695.70468 11944.45977 115652.497 146982.6391 160983.0218 153320.8502 90538.35749 139446.812 158213.7011 232272.4607 158653.8364 223596.0121 163890.543 155366.0064
8,8'-Methylenebiscatechin 41128.63773 33584.06892 55336.40518 50372.76974 42302.35485 44602.11215 102446.2537 101284.9294 98532.15231 143386.8063 159646.262 108014.1467 68921.48982 65630.0238 73448.78882 67217.53005 57808.56847 62474.01477 36378.55724 39173.34693 38544.505 34365.39933 38961.80464 41765.0616
2,4-Dihydro-4-(4-bromophenyl)-5-(2-hydroxyphenyl)-3H-1,2,4-triazole-3-thione 1617.415045 818.6175457 1342.595142 1239.201456 1454.080564 1254.735946 720.2739967 997.2727014 1310.799703 1519.329609 1629.113839 1540.429683 522.6493925 525.7127955 200.8240071 407.1116959 255.7279413 115.6701795 114.6043833 108.3836051 158.0489902 45.57514758 170.6329632 78.89078641
Diphenylmethylene-Glycine benzyl ester 3292.740432 2871.266425 86.4486585 2510.318496 47.77415761 2398.065948 2058.083702 2409.508994 30.9396765 140.1371128 2667.842307 1472.010727 60440.85836 56481.8429 53632.25582 63103.90545 51380.95741 57680.25939 24801.31439 24852.4212 24580.45888 24575.426 25541.28895 27056.69842
15-KETE 1487.054396 2418.775943 2386.06023 3795.276588 2424.015744 1699.603524 3555.514533 3732.133342 3380.143884 3637.977894 3779.684878 3839.137576 27.84023119 133.4571388 142.8890962 10.28427419 97.67093009 28.67134828 81.46930862 147.5403431 15.58224852 107.6993549 21.81504259 10.49206421
2-[(1R,5R)-5-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 5323.829611 4985.390847 4760.938455 4900.882398 4648.173778 4654.055478 8867.153311 5670.977251 5064.292265 7483.960923 5554.130953 5379.667995 10962.68259 11718.78663 11397.31466 11534.55116 11973.06348 12203.75416 15488.88524 11037.50942 5831.930184 4398.321571 14709.6175 12463.7542
6''-Malonylastragalin 2207.840423 2262.115205 2026.08534 2678.197093 2616.131217 2725.31506 15733.94574 15753.20073 18220.89266 18729.86688 20515.97043 20691.4007 158.9527462 30.14382079 90.08334288 36.2276074 326.8359952 131.9969731 201.1410108 22.30929352 27.62095734 14.34162671 253.5606226 159.9778632
Clarithromycin 351.3173807 36.55361031 11.11434671 623.2239269 780.2628521 45.69241984 567.9192888 29.02078133 636.5333492 23.71065218 81.25920356 580.6979022 7214.575216 8078.6701 7270.15633 9363.955426 7448.205444 7874.640457 8479.826919 7660.362385 8195.843873 7720.737127 7204.644001 7159.083664
Warfarin 295.6099865 397.5647736 258.9114165 216.2198537 2272.449364 184.1248969 2057.267972 2865.487758 1685.131307 698.0005186 901.2880569 2163.812309 39834.1717 36648.09246 39015.4337 38143.51417 39461.78796 71841.71582 53994.40654 50501.91247 58790.03973 55766.65492 48062.68388 55603.5642
Quinalizarin 875.2357497 733.9336812 148.1476145 412.6828767 460.3725302 907.4347186 282.7494234 305.1485163 251.3303598 200.7320567 1413.023376 374.5191615 91136.72857 136574.8823 89436.44336 35387.44653 88559.65725 81763.28392 126573.119 131025.4283 129210.8528 136959.8996 196476.1024 138229.2658
Dehydrocholic acid 247.9984035 3860.064362 5091.502906 3213.077215 3384.646462 32.02307308 7632.515465 36.29279227 7046.965734 7729.330106 8584.345809 118.1296225 121980.1489 121353.4113 116994.6554 128677.56 121045.1518 117877.7036 63786.64186 56734.95126 60501.54066 56619.94902 56348.43558 59080.59007
(-)-Isopiperitenone 55.11290516 11.88487568 45.61696854 7.369781223 75.32907931 112.6454136 44.50985498 18.64298038 98.66347004 39.49997579 143.3774145 321.5228324 2152.556726 2152.969626 925.3137761 2254.973668 5530.43445 1689.592188 921.9879059 6604.027975 7102.27704 6872.2287 6897.700437 6973.780708
Presilphiperfolan-8beta-ol 1049.191767 885.5904111 108.1727763 560.878518 418.6504678 1139.697992 1858.132802 1728.51105 1801.207342 1732.429977 1604.276628 1770.953578 101.9293463 175.3521861 173.949025 46.29038697 79.30717655 182.558097 233.1576296 142.2150888 178.646758 75.70912289 135.3997749 22.41429259
Prim-O-glucosylcimifugin 20760.8173 17998.93862 20914.19039 21311.32503 10066.16907 21759.95407 27499.22882 24145.93702 25231.22412 29470.39832 27969.80065 22262.26853 10895.06792 11015.29051 10697.83162 13438.98597 12639.8446 11930.31997 22395.94676 14432.75862 17458.91019 15072.11949 16741.13374 18883.8486
3-(4-Hydroxy-3-methoxyphenyl)propanal 2065.191606 5631.771533 4244.465674 3551.620767 3448.293592 3603.005481 7551.022527 7124.956754 9993.254121 5708.120495 6082.172607 7306.990466 30614.17463 24255.51334 26054.53126 25431.14778 16422.7247 26979.02898 2102.15569 1867.312073 1764.447189 2212.040972 3675.586804 1504.823153
Gadopentetic acid 5384.018033 3310.19321 5042.003736 5073.628584 5146.08738 4404.070543 6753.556438 8606.65629 9780.648106 8801.743833 11865.67406 13091.12505 6623.225231 6099.750353 7670.520538 7169.902243 7202.188561 6771.111143 3170.888881 1979.899014 2320.165488 2135.463232 2779.228043 2409.895767
[(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 14235.74644 14738.62868 13921.93327 14707.05063 16657.59791 14543.5889 40778.48922 39757.66161 40904.98409 40065.11228 36824.95183 40418.0805 148310.3048 153451.07 148713.438 147836.2651 145523.4424 150828.2482 156956.1426 148754.3142 172829.4643 167850.2565 159780.5037 155848.3374
methyl 5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-[1-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]ethyl]spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 21968.37966 23206.15294 22771.28849 21419.07781 24787.59048 21873.48833 26608.70448 29546.28813 25646.49306 37860.01842 29040.35939 26743.71247 7008.940097 6338.474044 4025.997719 5307.738447 5234.463431 5337.002181 2396.062742 794.3026707 1177.359961 1609.038592 484.9129823 728.4581027
Chrysoeriol 4',7-diglucuronide 6385.679292 7215.616243 6439.923007 5438.252228 6258.08571 2766.626817 5162.289595 5783.001517 5543.347552 2189.447654 4925.302716 983.4014778 644.1911206 675.2885947 229.0117922 194.186094 41.66638346 69.66523163 417.2005369 142.8384803 74.53734335 146.3443301 337.3667969 14.32275855
PE(P-16:0/18:2(9Z,12Z)) 27260.6151 8684.721176 24744.66522 30278.26576 30365.13006 25795.6812 46543.00375 65276.21925 66131.60353 60781.43938 57207.12982 60148.16023 39994.28989 3175.304201 5678.136802 7297.386773 4309.158745 3625.311969 1770.939557 2498.299876 6048.513569 3237.166265 5496.096175 3083.030683
Furafylline 4126.216597 4878.197181 5510.890285 5280.500901 5285.703169 5695.540112 25854.68231 15534.54744 19129.18579 34750.09272 22602.89058 23455.18421 8403.108739 2065.643061 18182.3337 17964.20154 13965.84371 21388.96428 5016.81248 5819.332414 4764.718598 5315.177147 4679.50066 4875.009733
Artemisinic acid 15285.99198 12969.79756 12178.4547 12885.78347 12496.5949 11511.47189 13336.84903 10523.44827 12613.54229 10823.19387 13426.7818 8906.894126 43.97483771 39.55626031 49.95017749 72.85662118 613.4273525 85.36897253 101.4133561 337.7370692 80.88198934 68.79475269 48.6379903 51.71277811
Helicide 10622.41407 10313.17716 7960.990677 833.1845814 2735.882874 44.59251132 102.7090016 1784.063499 2218.305543 2324.515968 1389.500035 1748.252951 27330.71506 32403.45601 24654.55233 27079.94574 23395.89503 33707.90688 18347.53771 17409.77283 19233.60242 20490.43795 18547.24806 18419.99848
Bakers yeast extract 87612.32359 85727.552 68240.62144 98818.50042 83023.14607 91776.28505 107654.5907 119178.0007 134894.049 135361.8673 116519.4229 139034.0913 52696.31063 136688.863 122482.1052 128974.7615 119526.8013 138033.7618 62861.90906 57476.9281 65824.77621 29357.7173 28322.17211 31519.96969
Diafenthiuron 3505.811607 3031.359495 3722.609672 4926.077515 3530.956262 3351.513288 2737.920759 2862.624935 2527.523141 2632.033655 2998.712014 2850.724548 20.69658848 102.6353225 104.0877061 20.33339116 13.55563689 19.12327871 109.897732 104.4306074 46.35557552 102.1507503 87.99027901 78.79206141
(6E)-8-oxogeranial 626.393397 375.0118747 527.4759751 429.2904142 348.2746424 232.8319376 239.7993385 461.6930814 417.7056103 488.346026 637.4118269 334.9916904 13849.34361 13752.23299 12049.7645 14094.82614 13957.76558 13778.74065 21842.75878 19622.8824 20486.0495 20968.30661 20267.94698 20716.65916
(2S)-2-amino-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid 14427.33055 7567.211982 8649.02205 7729.312278 7218.306387 14245.74433 3530.243003 3164.832713 3807.418858 4704.346932 5829.291908 3839.684659 436.3497797 5653.522555 269.7712189 5812.404111 6219.850961 112.3633213 366.8987681 856.4834697 123.5009972 636.5073707 59.62125665 457.9695901
Deoxycytidine diphosphate 27472.10873 30439.44394 36728.41948 39046.60781 40243.80571 48151.80794 48472.89368 47927.60882 66564.43691 56453.55328 71641.4822 74908.57952 4160.578281 3179.502946 6430.868772 4258.472617 91.92399808 3625.564836 1828.460475 2547.125041 4212.705405 2398.133798 1316.091628 1216.664001
3-Amino-2-oxazolidone 304052.6326 323142.4517 325487.557 339079.3718 327179.2641 323669.8757 544707.8986 508725.9167 489657.2273 485652.3785 535591.145 493026.0888 169771.028 165419.1756 163876.1901 169142.4068 155325.9289 158236.9319 165121.8714 154358.6199 164716.8996 163231.5873 156257.2166 172986.309
Sulfamethoxypyridazine 1205.262941 1001.600616 1032.350786 655.8167001 1224.49672 1286.825498 1698.849215 1692.712717 1137.782177 1907.025834 1865.782481 1537.174547 289.9159437 315.6177625 294.6538147 228.0033599 353.5480828 403.1517959 1472.439122 1779.153699 2133.822276 1477.775427 1112.154756 1429.730306
Dapsone 723.4936493 1416.745963 276.4023404 1554.291194 427.2624321 144.2286685 9254.978984 9846.551907 8170.369465 8977.035891 8443.79425 7915.29873 58246.58283 48786.40265 56068.11877 51658.38946 52698.94253 52009.47892 1818.1604 2170.074626 3661.603897 2430.157818 6935.888896 4472.641117
Nodinitib-1 498.0138491 5552.273338 6624.157778 5101.092745 6882.5879 6117.745853 5291.500811 8202.43989 1913.999479 5038.793935 9279.463 6972.377643 130102.6576 132308.3704 141258.1482 128078.8509 125645.7634 115858.531 117320.8943 109715.2547 123980.068 113147.2776 112409.3135 118760.5416
Forsythiaside 7744.571777 8758.725806 9453.640538 6540.50581 9150.159029 4822.105058 5310.166923 17829.53354 5453.506721 2954.013351 3267.834715 2737.068625 29314.0328 25986.61397 24355.49162 50166.96667 26960.74327 30702.50503 17322.72522 16609.15447 19316.01438 18919.25516 20226.35194 17832.16748
3,3'-Digalloylprocyanidin B2 125085.8143 129198.4775 128502.7193 153553.8655 130568.9145 127561.4577 151598.7608 156699.5477 149118.3017 147430.924 149013.0187 149283.9798 245.2430072 496.7713596 178.232759 9376.218594 8765.351314 9157.458805 239.7404848 5427.609169 56.98763751 246.0288467 67.20594675 5504.063535
9H-Xanthene-4-sulfonic acid, 1,3-dihydroxy-5-methoxy-9-oxo- 5904.463766 5391.277803 4868.032964 5582.140087 4768.429851 5625.79245 3272.093885 4442.457225 3905.995963 4429.826822 3634.536183 3930.349346 1303.194794 1150.917388 1054.713849 930.6585008 817.6570872 831.9622182 183.3506403 33.48148888 118.6656402 385.4667486 203.8970363 165.4742969
3-Hydroxy-10'-apo-b,y-carotenal 4273.148906 5261.917796 5648.27875 31.22191052 40.73938301 86.8177487 310.9418362 160.5192358 113.0500846 49.67645555 261.8473293 156.3427618 80761.88287 84543.8477 80092.52183 88557.70001 87189.79238 79594.02989 46620.26491 41972.66595 46690.07788 45181.79599 40309.6243 45427.86317
Neocarzinostatin chromophore 20853.29114 19548.49565 18545.55363 22023.4052 16868.07 14230.58099 31782.67541 32167.67197 17620.00134 31170.87337 19765.42778 36831.99082 206.3941278 420.6501489 270.5602888 190.1070403 1370.036548 200.8337335 296.3591984 1110.68199 241.214187 38.18996265 256.6586319 978.2173662
20-Hydroxyeicosatetraenoic acid 2052.112115 1907.174638 1288.110445 2034.534427 1911.460192 1760.416331 3114.971839 2824.641942 2224.472352 2705.629509 3259.995544 2438.803582 6514.154364 7322.730794 6493.00426 5681.364138 6691.994828 5278.90502 7482.730619 4734.575179 7940.868381 7098.15748 7749.071542 9275.044318
2,2-Bis(4-hydroxy-3-methylphenyl)propane 899.6426496 1535.908245 1787.341187 1499.169012 1021.969869 964.5023008 4987.798817 6271.268823 4808.595625 6088.492932 4448.730991 5586.648761 129.7690336 903.667521 943.4183669 1095.329866 911.9876593 750.6922387 15.18828514 351.5141188 114.9383449 45.05177299 71.16917923 323.6481089
Camphene 326.5685765 644.5159149 439.4325553 583.2960907 268.88185 310.9347531 521.621891 538.7293538 334.3496778 375.6392394 268.3685052 468.6013162 5477.769948 5200.788671 5581.947457 5509.2316 5414.586999 5566.060134 8809.931501 8790.114961 18039.00413 7304.925835 8247.909082 8536.486146
Pantothenic acid 150517.1299 148627.8949 145249.2772 157491.2092 148565.1834 147394.7431 158891.315 155560.6452 144989.882 154202.9674 175025.0373 154405.0673 200960.5853 195539.7162 192122.3674 194818.2198 188909.7327 185062.727 100975.3559 92781.93541 105432.6149 97158.31176 91789.96328 100222.3456
Oxytetracycline 26178.80781 35869.96326 28422.39777 27979.52655 25106.60081 25387.78275 3761.350757 11954.21011 7302.994687 12705.54201 13365.46748 5938.349693 76.81373773 746.6033354 58.07552318 17.69031517 15.36266716 870.8832341 154.2264986 286.421458 7.448572573 236.4884292 23.04397152 164.0904146
Isobutyric acid 197.1130247 303.3282283 357.7131466 187.8658604 132.0966029 401.539901 117.3992373 239.4188286 126.094567 188.9706436 46.7935973 22.77557575 6378.185319 6564.238989 5583.680736 7262.770822 6389.829609 6670.203099 6714.073805 6071.239768 6455.279716 6057.978565 6256.744192 6319.586874
Acrylamide 239428.9682 239725.9738 284473.9824 274614.8222 223362.1355 248512.8484 232267.2673 248237.8047 220039.6368 239416.422 257114.9584 247462.1565 179038.6753 170822.3702 171008.5619 190074.8328 172795.0518 177708.3411 47095.1387 46277.03605 47941.3625 47495.39899 42635.78448 51526.01758
6-Sialyl-N-acetyllactosamine 1114.188504 1630.335964 6214.905117 390.3485173 1541.783156 1705.737757 566.5811891 144.1413469 1413.302638 891.9740412 1458.747419 1486.537758 10893.40964 16478.27603 20015.16957 25770.89088 36069.623 17298.0666 25649.7292 29018.60265 32710.58827 24007.26829 32025.86008 28680.91285
4-fluoro-N-(pyridin-3-ylmethyl)aniline 1642.503116 190.9226679 1943.354146 2002.095621 1656.505998 1254.308374 1202.13244 165.4478279 1319.632623 1509.769463 1786.104206 791.8103718 21844.6945 16511.95509 18057.75796 16096.65035 18321.59697 19641.33556 9807.520316 9650.881566 5824.089101 9656.411949 7276.306259 9236.897978
Carbophenothion 202367.7803 198553.1157 190763.1692 206129.5031 195040.9397 188201.5119 145322.1345 155068.1487 153317.5039 140971.8715 154514.1568 157356.654 143087.4439 153651.0397 141611.9747 147377.6201 142370.2125 51256.21676 76048.76721 69227.5353 68248.58225 71343.98125 67766.99861 73151.26237
3-Deaza-2'-deoxyadenosine 637678.1249 668628.3253 645460.921 727662.9717 629477.976 618856.2823 608442.608 635451.6301 557201.0008 619927.4799 1594450.068 581795.0676 35216.06641 1526.085303 1792.188565 7780.850103 1955.491444 35784.24686 14075.48394 13774.21238 7715.586557 10366.84537 16899.87126 10434.7496
Asn-Pro 1175.91262 2238.21934 1284.815522 921.7218735 2066.047163 653.8809542 2680.908834 2838.819272 195.8617728 3158.040454 375.0512832 1285.020295 27244.56577 26261.63546 26877.09266 26957.92895 25693.80948 24934.06066 212.0066143 2227.357346 1920.33994 964.4984315 2559.3904 1379.190889
Mdppp 12458.98917 12672.32314 13419.29693 14572.66545 12591.23563 12523.68772 21110.88945 21666.99814 19257.36673 20341.35181 21039.96305 20234.99302 16.09152752 263.2916064 594.9852282 304.6592578 343.8128846 539.4425114 777.2784492 1298.549407 677.531218 291.0975448 214.8110364 2067.251598
Penitrem E 6367.721568 5620.155368 5397.024389 5786.428867 6182.376028 5594.790512 6997.079963 6997.276743 6211.270362 5537.68122 5756.686705 5904.695905 37854.45976 35611.26373 35602.311 34804.08387 36402.65957 32752.54715 24177.84639 23495.70303 26124.35784 25679.13426 24248.59181 25306.61928
Okadaic acid 185.3852342 27.26683702 217.2517426 311.2214617 140.1902492 126.4582845 125.1928987 181.3104972 47.62390648 78.10250555 123.696841 167.4477354 1163.521094 1694.175927 2291.983454 2207.983675 2820.997365 2639.96881 2866.204499 2020.347262 2440.427724 3055.131664 2405.922578 2447.333412
Hydroxylamine 8988.949749 8523.867526 9027.432383 6588.201674 8706.93396 8719.057294 8429.21796 4978.188602 7633.109298 8166.067247 10326.49194 8255.075888 951.9984167 2111.546276 1062.092034 1954.271382 986.8139982 1053.653167 1051.209247 1126.300114 802.9508656 1162.196046 1408.938088 1191.634986
Pyruvaldehyde 37912.84106 36203.44136 45336.11302 37054.76153 36780.02307 37827.9263 202476.1422 215893.4644 176129.4339 207381.5754 198110.2604 211292.4059 80125.12299 91064.38048 76228.06775 108344.1947 89415.39868 86974.84236 7131.793283 15367.28301 6553.965154 14848.6147 14910.78634 8267.622259
Dinaciclib 8327.28607 6893.973636 8918.233453 8537.417834 8182.872196 7842.277032 9255.985896 8445.229683 9026.687185 8885.228203 8872.497831 9536.03261 9386.751666 9145.961032 8872.074946 8629.630894 7966.42396 8083.486086 9529.812495 8282.272394 9885.604729 9852.347931 9406.081043 9684.817429
(2-Hydroxy-2-oxo-1,2lambda5-oxaphospholan-5-yl)methyl (Z)-octadec-9-enoate 13.54574493 323.6265089 8.035213795 406.3445456 346.6151439 311.9552678 23.20402718 22.38184654 119.0463694 128.4321323 375.5741881 15.41734534 2792.960688 10482.29599 8010.068039 2286.122313 3616.949148 3423.617606 6481.218315 5467.794053 5425.16928 5740.089229 5679.650799 5474.504638
2-Chloro-5-(trifluoromethylsulfonyl)aniline 14849.96494 14516.23333 17062.82879 16052.82631 14610.30355 10252.14246 15574.44598 5953.281342 14769.27176 8185.245959 16713.81741 8336.117873 1227.794248 203.6448572 1323.592709 918.5919146 1588.7891 1112.254004 631.2705976 504.5597112 778.9131027 585.6381039 309.8492769 745.0920048
(+)-Fenchone 111.7900026 269.9740035 40.18601017 513.4780872 160.1046689 28.76945624 70.78239117 193.1656741 91.24133418 76.62734228 627.8904836 164.6725511 18429.21321 20234.32862 17072.60103 21202.82146 17945.03443 19089.23722 17017.69579 16246.62568 16657.64683 17290.0842 15808.84446 16673.60279
methyl (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate 329.4921658 835.8350369 1942.09614 1306.705038 1878.472409 1046.245897 2445.478496 1769.776075 1173.241849 3025.822867 3237.32036 4090.777489 8657.613315 11707.17785 17362.02861 9544.830286 11242.08179 16750.53092 327.1022822 1220.254613 1233.485271 923.1340805 838.3374037 737.8088025
2-Methoxy-4-vinylphenol 7537.573738 6589.795755 7513.604886 7053.734089 6845.725578 6978.751573 29108.95642 28221.32564 25038.84499 26812.17702 26528.86983 31928.38514 15415.63464 13926.93121 8465.082747 4519.5314 18214.24611 16048.23801 5621.840517 5653.597828 4250.16441 5759.081068 2989.244685 5667.224936
4-Methyl-1-phenyl-2-pentanol 42.48377908 40.84117115 18.23527428 18.6753823 40.46951447 31.53284038 17.41401408 23.21487932 60.05421848 22.64502381 34.19250613 36.30464364 379.9477864 397.2755309 374.9418997 414.8209006 398.2747879 435.6178136 12096.25398 11892.63911 12603.0418 12169.43988 11967.30117 12306.90983
Oxadixyl 4668.959632 2879.429503 5254.823477 3735.550925 4247.333054 4903.457804 1929.785443 2155.118086 917.2029414 1716.069631 1707.10776 2003.135776 486.7692006 205.7800447 432.5848588 237.0934553 485.4887047 132.5098464 193.6646741 196.1650294 258.9747873 301.1149434 129.802907 97.69305351
cis-ACCP 28682.97842 27581.18851 24512.22235 25641.02346 26530.91722 25179.04854 3368.974569 3708.157813 3785.398545 3613.587394 3523.241453 3077.711714 128.7912851 46.87002765 46.09141101 670.5823475 55.79937764 12.24681741 108.5450235 250.0031608 16.00892313 38.80920642 450.2655385 200.9430743
(-)-Arctigenin 5.70481104 4850.043068 11.19023338 65.33158281 3703.722141 24.68440673 5119.742256 29.62111931 5285.778463 34.23065424 6592.707402 15.03016901 99619.14666 101066.9102 102850.2002 103401.9942 91714.45356 101069.3973 8588.46192 3693.496475 8831.389198 8754.63774 9177.729761 2408.831002
4-(2-Morpholinoethyl)-3-thiosemicarbazide 2136.096782 2561.191042 1491.083638 2794.445174 2476.77653 2049.775222 4458.141779 6605.366162 5253.997726 4713.448662 4792.739233 4564.305875 121.8645881 600.9075631 186.1284994 446.3581064 90.60439915 357.1806484 2697.344189 1007.281914 1337.171082 1146.279947 1826.686049 853.0476704
Isoscopoletin 109734.9567 107872.8689 103218.52 113216.3979 113798.3331 111104.0603 59962.07801 64551.70818 61754.7337 59371.01308 59902.5831 60931.77806 5809.567227 5380.248441 5473.386538 4271.951913 4769.857394 5323.516317 104.5043094 368.7811139 46.30392972 2503.399924 200.4061088 412.3458655
Ethyl eburnamenine-14-carboxylate 4482.987491 4859.591602 4686.717008 4134.430645 4927.932425 3583.142574 5740.217151 5880.212979 5245.777321 6137.123473 5762.605804 8003.679805 107676.7169 113416.0464 94038.14628 110671.2637 114238.0142 108090.9698 123907.6968 114511.8653 126288.6996 120283.3592 115395.8127 122170.1453
3,4-Dihydroxymandelic acid 24952.84617 24863.90043 59197.1514 22976.94673 25468.90623 8259.439258 21004.08392 26667.7357 27814.83189 62679.2082 61548.89456 63059.80464 28088.92718 8089.497706 15393.79008 4878.735427 20921.9212 7841.971961 34575.02047 14913.72821 11899.09066 27129.84447 18486.89502 28900.47138
Riboprine 232.2440263 134.6752567 445.4526728 223.9582646 230.5339867 125.5026573 585.4555863 344.6896354 128.7482318 2792.466791 431.4956245 484.2969059 949.5541352 1361.824612 565.783017 694.4981488 2268.348237 1039.960884 3506.180431 1444.488801 3123.39647 2444.169657 2730.946677 759.3082796
trans-Dideoxyclovamide 11578.45374 12372.72029 11468.33588 12249.45368 11905.46071 11228.94662 14783.81731 15790.35221 13657.34891 14755.45661 16235.00157 14400.03105 12371.88261 10005.89555 11694.91699 13753.77165 9953.634209 9122.809046 14566.59257 17393.95539 29591.26216 30089.96974 23466.26229 32226.16626
1-O-Hexadecyl-2-acetyl-sn-glycerol 1130628.983 669827.8874 774661.2145 425068.2355 515813.9154 830780.7583 1019940.953 117634.1814 831545.3319 555675.619 1296460.328 793789.9693 910953.2087 729962.045 538044.5096 531643.96 508094.5286 1005976.48 977183.4953 621762.5676 638586.3901 546725.7358 777188.6181 721475.9189
3-Indoleacetonitrile 77413.56412 78028.5508 77996.93564 79364.12954 77445.21741 76961.09659 70852.487 72148.28713 65847.5088 71313.66056 73536.11066 68629.57373 123455.1852 93669.49872 125119.4092 98458.63826 91854.46208 93642.15687 27916.63496 26931.84956 35061.2 32863.45735 25487.90922 24396.33178
7b-Hydroxy-3-oxo-5b-cholanoic acid 11840.49463 2656.982731 2928.04011 3537.511513 1952.030716 2444.403121 1896.979178 5108.218136 10292.46968 9494.990257 2089.18662 2892.073084 2772.764456 2980.574306 2866.258603 7100.903658 22992.43519 5269.068246 9326.570498 2418.611207 5255.16168 3110.663944 2376.854932 3051.883614
Americanin B 43509.69477 44519.42782 45224.5124 48658.36857 45360.52266 41010.14784 106797.8625 78272.09905 75106.52498 140773.3157 84900.78756 141429.6804 9.160009879 8705.767037 7926.923792 6924.084079 8747.128956 7176.941019 18.85431875 14.31252967 5166.754761 13.74002555 4481.967615 15.88691291
Triethyl citrate 62079.32615 65416.75292 68950.03655 67985.30411 71708.2647 63199.99626 98526.82219 100739.3801 101724.6252 97285.94762 84977.65504 98138.92697 70147.00416 62265.91408 65209.26216 70617.74567 62282.47258 63549.8497 88892.97974 82410.31959 88203.61681 80537.66372 90840.88682 89974.79893
Acetyl tributyl citrate 13284.38151 13832.07607 13603.76361 12231.62906 12605.74058 13687.85443 11337.88103 12377.53077 17908.17338 12297.49332 12729.18385 11564.39695 13774.81443 11835.97115 13956.30868 12797.61895 13238.23445 13572.66318 12709.76664 14038.94733 13733.55988 13592.89629 13532.645 13309.41953
Tromethamine 18194.24886 18018.82993 16737.45266 18220.08645 18723.70565 18002.73326 28476.90221 29422.05111 27227.07398 25067.83503 28986.55282 28492.02893 8863.933815 8856.763187 8576.348887 9028.867496 8261.166719 7738.15585 8838.234901 8632.68173 8693.398858 8747.161688 8946.288778 8742.998654
Chlorthalidone 25801.66929 2095.158322 38858.57398 3893.624974 48313.2403 44387.84328 45979.49122 45897.23553 6430.629846 47306.80223 46846.1183 47300.72746 5070.162139 90.65949031 3787.6398 4135.899898 3704.117508 39.44969449 5.911515684 1705.844613 33.29142118 26.57965699 1652.860889 1628.2491
Garcinone C 21114.3699 15414.76908 8942.075654 24006.25314 19691.05536 15607.36596 6489.955774 19165.96337 6963.195607 5283.192587 20764.04785 20029.47224 8070.421021 8357.498435 8565.127845 8084.874849 7697.595824 9093.760053 2037.467931 2730.979747 2422.231436 1871.806025 3070.613196 2128.875098
Nizatidine 33.6873427 22.94866526 77.47607589 18.4424527 46.78545163 12.31649189 95.94164783 97.33215374 54.73532104 81.53425474 96.47876065 67.7356496 10.52822325 11.05175367 9.759896816 8.33498119 18.49836395 12.7342475 7.771505239 1.193167232 2.869485705 7.356439904 3.377767966 2.527977412
3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)propanimidamide 29735.26751 33124.87657 31960.3147 32848.92095 28640.10955 31358.53727 24268.47103 24411.41206 21959.8566 23007.78664 24148.82445 22272.93894 2908.759698 3393.902507 214.3253544 2661.33216 3152.319574 2930.811944 23.22390034 75.64348143 606.6894761 491.4730217 193.2436587 702.6451122
Prednisolone tebutate 1795.252956 1118.783572 1857.669648 64.99600809 1011.704693 669.2710511 868.5248182 1120.784115 518.5056827 398.6372903 612.2735168 378.2602345 8156.351192 6808.215624 6116.902009 6787.609405 7304.291235 5807.450628 389.7136062 1939.589888 2106.808747 1637.444982 1691.774974 3961.147057
1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine 10883.65447 9609.539889 5323.067815 3693.341037 9843.81727 4642.372837 4611.811317 6627.086819 4106.967703 3668.502365 5823.257121 1916.56947 52850.96705 53781.86196 50484.02845 55962.42706 51623.34631 52142.28437 27662.60154 25031.08925 28981.41902 26245.21301 27458.27218 29258.877
2'-Hydroxydaidzein 172781.9082 174952.3099 123138.6346 151991.0823 235269.4112 164216.7607 79121.01683 160382.2646 22122.64963 135836.1716 175575.8112 163001.7868 116251.1804 87796.45093 93753.53388 96780.65834 87355.45398 92037.57767 49964.41048 46559.36034 50035.07086 46400.90329 52791.98314 50327.53308
Phenylalanylproline 24032.80024 26359.4843 29725.80619 25724.39839 31881.55137 5811.697576 17922.636 18921.66655 19129.03784 18305.92161 18950.39226 18491.90833 38956.79016 36749.47414 37891.82189 39430.93483 34744.9841 36924.05106 45704.46792 44741.36223 44761.37247 43954.59667 43448.61067 46293.38045
Quizalofop-ethyl 126658.0254 129121.2456 120333.8887 129118.8299 126080.9449 124261.6229 66674.07977 65124.26856 64033.51053 63610.61832 67691.84788 62838.35315 7316.060721 9803.635769 16126.87429 18161.92114 8839.000613 17786.7484 1453.273285 7836.522574 5432.713806 4424.917001 7314.529826 4736.486091
Quizalofop 13507.56768 12697.97234 13102.19147 13324.36528 12958.91685 12212.2767 12388.8387 11237.32074 11550.39673 11888.64836 13079.66342 12143.73239 10697.49993 10786.40498 11025.79108 10897.69974 9848.387942 9575.914749 11349.18143 11165.6158 11077.49361 11233.95083 11477.62184 10907.31148
3,4-Bis[(3-hydroxyphenyl)methyl]oxolan-2-one 9228.02865 9401.177406 9752.498729 9179.486354 9692.342785 9186.31078 1866.891677 2558.294343 2454.764403 2433.525667 1694.297828 1983.046695 210.9697661 1977.100371 1371.212887 172.4319947 1091.206619 98.00495348 4757.528233 4025.605388 4912.275016 3821.810404 1393.247243 4499.020134
1,2-Cyclohexanedione 224959.757 208500.9948 209447.0653 218289.2209 264038.6706 192358.752 224769.1888 240418.3923 209467.2729 222958.3806 244925.4042 224922.7124 121.3639492 22.69324572 9175.799299 85.57401237 230.7063182 13.63967725 63.44766552 3854.893675 10.17959045 306.0550859 129.6148018 54.67038783
Sultamicillin 703490.9072 703683.1451 711015.2149 733128.5655 701839.2231 712319.4298 19916.15294 781021.1942 752299.1877 764947.4075 814601.5142 783325.2806 12381.94655 11899.18654 642031.5671 9853.100125 14389.63346 626916.3928 499482.2369 1483.039788 24232.19021 35033.10649 50768.33745 19576.88788
Enalaprilat 3676.753665 74.94376092 2387.115254 2377.540558 2483.912423 3377.946087 938.9069151 1092.004476 1014.531643 1285.478124 1487.359831 12.98402493 80878.00968 82126.49798 86038.85199 88913.99882 80147.83117 84629.30562 16191.63865 16459.52567 17226.32182 17247.51984 15884.92977 19834.7887
Sphinganine 21781.19264 13606.93628 23933.37175 28715.66582 11762.8929 22143.54255 17917.25436 23633.4167 5786.027589 31031.76565 21900.45299 26499.49906 48826.7135 47643.30469 53690.71198 47190.70219 44590.38126 47646.86327 37938.98718 35754.24385 35506.28664 39312.44729 37502.33445 36023.03581
Olaparib 47491.57407 47246.05528 54483.1334 50096.97619 45673.24342 48899.08977 26589.48443 26837.82428 22951.20877 26656.64213 26417.67269 24935.50092 5905.801619 16205.26662 14648.80379 4797.035315 13961.40986 13581.94289 648.0992073 143.1516041 541.0534339 1943.705827 741.5987052 251.8949984
Geranyl diphosphate 143.2156171 55.10041755 110.9548885 48.42002552 40.93922856 73.742376 362.4364282 58.51492504 84.97049437 101.3581975 172.3684861 69.30465041 374.2757148 702.2181788 790.8344776 327.9717557 145.2591771 511.7472113 1508.74058 1912.332036 1939.450749 1601.716179 2206.023467 1868.490596
Phaseollidin hydrate 21571.9803 22248.52468 21230.98997 23748.87702 23296.85336 21321.57739 10856.39234 11628.1205 12743.90059 10766.08734 11490.78596 11918.79132 7599.486003 5287.882238 7933.657817 4023.114723 3870.804645 7388.615889 1060.824774 1038.43495 1145.835724 710.5788856 2061.217354 1360.384863
Methyl allophanate 92.86895255 383.470647 367.027418 524.5840595 272.0307804 392.7626325 29.40853401 278.8627212 185.8677758 456.3536567 15349.20383 18057.37507 184045.7636 94819.77401 181331.2164 97105.99056 178288.2947 97509.95065 150202.7365 293140.8732 154281.5399 150704.1878 152443.0871 148549.4058
Myricoside 15301.72292 15576.87532 14772.83664 6636.726589 15109.83336 15070.45143 21275.00172 20295.30063 16463.03194 9252.261228 15761.51394 15467.70677 8281.43485 5664.522995 13266.08238 11077.15465 11017.28127 13019.19836 7936.522152 4421.930193 24154.34638 2742.982799 9782.575382 7644.346241
4-Oxo-4-(pyridin-3-yl)butanal 91290.72231 89119.99341 99568.06721 92781.36169 85562.97919 87449.02919 69716.81151 71858.09045 67544.97594 71189.11495 77292.5437 73462.42836 425807.5892 472966.4681 434257.9532 487459.2486 382125.8049 451159.6474 272594.9324 269108.5704 277490.2301 289819.2075 236309.1353 299892.5652
Secobarbital 9992.881359 11208.98846 13136.23476 7726.149696 8752.962129 6885.646533 4044.533875 3915.415444 5910.038779 6013.633718 3297.342299 4792.644138 23731.74149 26500.61148 26558.15175 26702.2464 29506.05484 27015.99443 24347.91177 23828.07877 22949.90203 24945.76789 23669.87081 23193.81947
Ethylmorphine 612.8130543 1086.970339 752.3955989 48.35717173 876.9177255 845.6614229 1015.466371 1100.599232 44.61794882 1344.922594 168.3856988 73.48823624 20035.9579 16069.99076 15575.85851 18996.28543 14176.55248 16113.72345 16506.96865 16798.05516 16374.542 17322.70177 15873.93693 18478.66678
Codeine 109.3654234 625.8594356 69.20777273 317.7345903 94.62709308 526.9635566 42.29368363 244.7890737 262.3065189 158.0685099 88.00565885 164.2620124 4516.389972 6539.011673 3262.407408 4668.670224 3676.255011 5221.293077 8018.326028 9069.947291 8459.982476 8036.762955 9646.238586 10033.62729
Hydrocortamate 566.1461152 360.648896 1097.158302 841.060872 870.7145645 551.6348693 874.1008837 1151.18502 825.6890981 1249.269014 1314.338211 1480.976904 578.6688195 1516.124559 309.2499173 1079.363548 1153.829282 1154.329438 4987.846016 1834.083715 1980.674713 3084.028796 4513.321088 3941.666046
Trichloroacetic acid 4944.275538 3095.809955 6394.210297 1729.593113 3300.728122 5582.768989 13386.45088 11572.00424 17803.53778 31714.10361 24701.65853 72015.27189 24264.31663 11587.39184 18066.18592 21935.86921 16975.58605 25899.8752 29740.58267 21000.54973 9320.458343 22062.14985 28790.56648 9482.88066
Tanespimycin 374.6301209 584.1607032 367.3206369 262.1051227 305.3969493 264.110391 250.3361362 315.3036027 559.2733226 446.7859054 228.372618 328.997137 4008.888862 11182.41364 5500.294389 6166.675261 5343.975862 6747.964334 12147.72767 9393.95864 7212.776437 8552.242263 9573.963108 10570.34124
2-Amino-1-phenylethanol 3568492.505 3869734.234 3803857.24 4027527.469 3869502.396 3824534.334 6295195.307 6007368.526 5773885.817 5610129.307 6381314.248 5860746.273 1835268.943 1795824.891 1804330.426 1852373.642 1677194.342 1727327.661 1849929.881 1761597.827 1855854.898 1848402.284 1812899.983 1903546.042
Lacto-N-triaose 27433.96952 27475.13378 27793.96324 33323.35621 27805.45157 31668.15352 36854.09344 38690.14599 38763.18951 40380.51425 41812.1663 35383.94056 4411.371774 2758.781087 1924.452611 4708.885602 4353.691622 3661.240658 2372.491069 5941.256227 8103.997302 5151.14834 7056.585432 5363.995711
Lys-Gly 188297.922 213211.3269 206121.2939 235105.3138 186483.0597 223859.4261 130573.8815 5561.217181 127032.088 124704.8549 146999.7496 126288.2594 67265.03967 61566.3986 43796.50704 67998.17858 58982.5344 49199.66039 66228.0462 60080.89314 63787.79059 67532.90101 67326.23003 68947.31294
Chaps 255.7288496 42.70365818 33.61859488 25.56417923 11.90657969 4784.050016 8.929955824 26.74191481 4.289904384 30.64200759 6332.472387 36.59574908 18163.98451 20482.85841 20219.52688 19913.143 19710.02101 19641.3027 121891.8088 37388.59005 113654.7977 120594.5927 33473.72079 35266.41829
Fludarabine phosphate 249.4873793 228.3198931 731.0891306 84.11781889 303.0181765 166.3238164 899.1362349 85.21078958 530.6094202 255.6329985 123.7203995 303.7163338 46577.03352 36300.79398 43559.1179 38765.47291 45241.11674 32256.34973 58447.11014 55866.69784 62845.6392 53496.89053 53516.31065 60781.77904
Debromohymenialdisine 20052.10419 22118.96208 18682.47596 23529.75618 20701.39318 19770.41346 82948.60704 122943.3354 101369.4266 115394.9205 115603.0473 111814.2034 20979.04382 22446.94778 25660.03243 23494.6659 26306.6086 24144.9305 2503.318706 2261.602371 269.3908342 1883.293648 3605.614116 1038.875867
1,5-Anhydro-D-fructose 199626.5874 198764.9153 737977.7186 213292.2037 283319.8013 205492.3946 690873.6604 840275.083 774697.5643 825648.9442 814705.4053 808282.5161 534273.763 589166.1586 551826.1305 689397.6235 589395.202 672819.5984 268126.9138 117372.1025 265176.2934 126599.2393 131625.1981 125381.0926
Perfluorooctanesulfonamide 3128.220753 1057.179254 1832.4964 1661.453971 4315.471261 1601.955697 2663.092665 2442.130638 2581.119478 3363.976026 2636.189728 2701.106358 4141.631775 3581.913935 3013.891069 3534.907146 3154.448078 2826.974267 2882.116311 2879.201656 2979.466139 3213.921017 2888.712956 2881.782364
Lovastatin 37160.32583 31900.40174 38361.3651 39115.43181 36971.09439 39906.72975 34517.17013 35546.61534 42743.55092 35659.72008 43742.09323 46044.77673 70903.30083 62211.49473 93642.54696 55542.32774 57034.07273 52704.47223 72050.25702 64286.65118 96375.77924 69890.22522 70355.22963 63980.33983
Lovastatin acid 87.15612143 507.2615825 524.5738824 285.7489667 198.7091224 56.53967809 96.35768279 53.84192709 86.11160511 845.8546119 794.8771044 382.5901138 11942.06878 8704.085707 601.9961847 12013.9719 29583.44939 12627.37314 19585.56245 18023.58851 20028.74653 13450.44255 17748.96744 20653.75562
7,8,4'-Trihydroxyisoflavone 29004.68685 28227.34151 29291.85737 31952.7601 30198.26177 22001.00488 31058.47938 31137.37503 29618.43868 23929.36669 31525.9792 29571.49349 25807.79315 26367.22572 25181.40969 22128.94828 27249.8701 23553.21447 25650.76877 18669.84517 23666.06609 30924.84654 22702.0411 8552.013519
1-(1-Pyrrolidinylmethyl)-2-naphthol 180.396678 313.8568049 148.0015283 182.5578404 211.8699701 433.7283297 448.0293048 211.2342661 356.4325512 537.4677534 161.0595495 544.6918903 2797.170013 1684.367189 1554.502843 2144.439806 2390.344816 2186.389337 368.4850779 745.9705082 1173.459512 1342.838581 1162.209198 945.6366822
tert-Butylamine 3589.589368 3776.106164 2870.49475 3169.238152 3570.554851 3608.480508 2028.859354 3468.027383 2243.909983 3174.466768 3169.961535 2482.724972 5701.116876 7651.505131 6082.809984 8043.463231 4870.994037 7746.410182 5409.045163 3508.202478 5230.279876 4879.688992 4506.592539 5297.42906
2-Methylaziridine 3490.812363 3411.225261 3514.321905 3200.883509 3426.751887 2975.651931 1607.94859 1597.330972 818.5587135 990.5705708 1775.019471 1034.866959 2049.309791 2679.925773 3270.029201 2388.974115 1698.520793 1654.224948 2145.25917 2215.710723 3161.50378 1696.070121 2452.894185 1009.861878
N-(2,6-dimethylphenyl)-2,2,2-trifluoroacetamide 34702.04135 9284.701437 5399.535858 6130.833929 29458.19129 9158.581032 7714.378372 8886.188158 7379.885945 7701.120641 9057.482404 9081.65326 1990.259835 2756.673556 1222.22856 2328.693543 135.2170054 1033.417658 65.45323902 508.7556589 404.3200417 450.6451207 688.4408049 518.8294653
Vanilloloside 127574.5931 123270.3435 124775.8637 123401.0978 126923.8429 123895.401 89563.24006 88667.97955 91629.02994 85645.73898 88512.23999 87288.02903 81152.84283 78667.54002 76436.74454 77026.06261 86178.33143 76520.12504 15783.39167 17125.0535 19995.89276 16634.6487 18366.20688 20294.90127
Tylactone 13967.86715 14022.18481 12858.97049 13340.93546 13600.65123 7562.644526 23604.91638 19506.24048 24103.06104 19204.02812 20472.36174 19287.30808 30159.96001 26583.115 29555.8225 25674.67042 27197.82661 27081.04144 26874.90169 19980.73057 26949.30983 27374.23952 27760.26943 26709.62671
5-(5-Chloro-2,4-Dihydroxyphenyl)-N-Ethyl-4-(4-Methoxyphenyl)isoxazole-3-Carboxamide 110813.2699 114353.0511 115915.8495 120479.1541 131603.6669 116935.6791 67216.29092 84568.00671 73373.65818 65779.34223 86480.50734 66710.37391 592651.697 569608.6655 569937.3341 560043.9208 530753.8135 561143.3189 291923.9759 285826.7762 289937.4367 292046.1345 302467.7104 306161.2342
N-octanoylsphingosine 5515.670214 5977.023397 6754.815797 6420.026625 6200.759839 6057.497941 6489.04111 6018.344059 5456.220806 6024.347003 6300.920636 5778.412312 6118.801269 6287.478564 6174.865047 5625.53572 5495.853894 5172.722152 5741.241428 5632.95638 5859.387236 5731.556934 5319.638349 5453.452032
Bromobutide 95238.63539 94649.05849 96151.00813 97469.60032 93980.67117 95843.36516 103846.3643 105080.3037 96947.88237 102804.1777 110377.6231 101972.5793 39259.01727 36161.04828 35045.61378 44843.1337 39860.34228 43886.94558 30318.97193 32465.60251 33525.51744 39337.70481 31261.42367 29665.58614
nectandrin-B 6250.757594 5693.98213 5902.097257 6581.138801 5918.0425 6253.077713 2632.135979 2474.464974 2466.182775 2802.3977 2528.421012 2736.849754 1809.364796 2338.783291 2322.058668 1839.265713 1164.371845 756.4025589 516.896769 274.1940171 175.7187138 242.3453693 328.8046414 270.5351319
2-[4-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one 172164.3925 165353.5652 166166.0961 175196.7129 161730.7555 163615.0053 226775.4176 224827.0206 208850.8061 232883.2581 226099.1771 223429.826 10713.49585 525.437228 488.5343423 555.8996702 13355.2796 88.92047003 3852.992509 114.2113954 4268.574658 374.0460911 609.8071635 348.271002
1-Cyano-2-hydroxy-3-butene 13232.75551 7150.531267 17182.06727 13947.17891 203595.6521 74955.80321 205708.7959 32321.55696 201620.7602 63815.09861 142181.5216 143494.9722 77176.17683 103789.6714 118577.811 103654.3751 134279.9885 113706.9688 144717.8421 126846.225 106747.9188 92959.44977 101539.4834 150851.7815
5,6,7,8-Tetrahydropterin-6-carboxylic acid 30626.28133 30983.3619 32541.96634 30008.21032 29686.69667 29778.21895 27850.51863 24756.28115 23792.67322 26519.02446 26111.21339 24341.54782 4510.140356 7102.844898 5576.093989 6953.541966 5449.664424 4267.726277 2236.590681 1103.610702 3134.901815 2680.850545 4131.362608 3837.688993
Dinoprostone 2950941.734 2556711.93 3070724.233 2885151.792 2911215.103 3034412.669 2383243.983 2300142.345 2920766.938 2608007.853 2780429.04 2858205.022 3931286.79 3558335.005 5469990.03 2885910.51 2849439.574 2865572.844 3276876.374 2815605.528 4847401.412 3187827.521 3138620.557 2917551.619
1-O-Octadecyl-SN-glycero-3-phosphocholine 165.386586 284.7471974 179.6626856 203.1049572 131.6977637 38.97677993 237.4486816 191.051901 257.542888 39.49204962 393.692462 199.6570777 11738.68178 11925.3734 13087.19889 11528.00853 13295.73262 12328.16748 10652.11929 9794.305007 9905.42232 9885.581818 8377.380708 9011.036412
LPC(O-16:0/2:0) 8971.716647 9699.556178 9877.825119 9499.773014 8487.985528 10432.2376 8243.703004 9008.68054 10200.72156 8353.998228 9329.240782 9593.219632 32921.41968 35543.62816 34856.70739 40254.24736 34517.37198 35152.02946 28074.65144 27845.28817 26894.56683 26873.21603 25517.00541 24129.79445
N-(2-Amino-5-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide 1462657.783 1455865.937 1407280.158 1479744.518 1411032.611 1388117.603 2803965.589 2823694.591 2657892.224 2531292.69 2990984.679 3032484.142 577389.4315 646480.5915 565367.1529 577085.5469 540325.8126 554543.5389 460313.2561 358903.0777 368938.4276 373773.4796 364499.8695 417133.5181
Sulfometuron-methyl 4525.324892 8181.763449 5247.917066 5770.537087 5952.689534 7470.436033 15601.71655 20616.28786 16511.88765 15445.44746 20391.33151 17043.20602 319992.6685 289114.0601 330650.2973 307347.8445 314698.9168 288796.9339 2681.746347 26002.05898 26123.06458 25369.36421 2734.872692 29236.17513
5-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3,4-thiadiazole-2-thiol 49065.3684 42682.07642 47208.33632 45988.47492 42677.74339 49996.79714 38296.56326 44442.75024 17443.82846 41581.1586 40726.10468 44197.32931 65173.48741 59498.74224 62802.7613 61712.37457 66707.60854 63958.75335 23824.34186 20726.23267 25439.44267 23744.94577 20923.59479 21914.09324
4-Oxatetradecanoic acid 10888.43699 10707.65486 10496.75995 11036.71528 10699.62961 10615.79956 14571.38483 14278.45292 18781.18286 15051.60175 14756.7321 15251.7067 11488.49923 11229.42838 10460.37474 11141.25255 10269.4926 11014.3202 11486.68064 12267.18253 12109.88872 11806.67145 11982.2311 12569.16806
Doxazosin 6377.386098 8383.776149 5875.870058 8439.191533 7363.48701 7305.292246 15930.0282 18890.7366 15124.99285 14569.09136 17096.03785 18417.66068 47458.77243 43007.36604 47156.14207 43484.61163 53210.95185 43680.91309 10837.84332 10421.12176 9546.828343 11395.35597 10244.06147 10800.9954
4-Hydroxy Duloxetine b-D-Glucuronide 396.0025388 288.5107783 472.8457242 477.991446 232.5933853 225.7320767 1649.995949 3190.771077 2626.59265 2556.286657 1351.538322 2447.725151 227.3315179 217.1088537 354.7518712 320.2568257 278.1539584 307.724066 205.2265809 163.3470087 200.4584551 146.3322627 189.4188555 139.2631497
Apimaysin 7208.11626 17436.14037 20299.92541 19350.44814 19103.00717 17579.80585 39101.9859 42832.95836 37206.63374 37797.84395 39092.63948 38070.98671 7308.220321 3818.192212 4921.26119 4498.568401 6798.562909 9035.165574 3439.631531 3702.191434 5296.597687 3398.580417 3662.546701 2419.06804
Pimobendan 68519.49886 61196.38056 68813.27072 69896.79848 67682.5834 62540.32508 44567.24347 42569.09236 48234.34025 42460.60406 50348.09614 41099.46468 1244.866451 2170.802713 3577.633973 2094.773708 2220.732854 4764.343237 3831.538236 1954.273657 702.8476128 3015.327641 2747.370327 1807.002991
Methotrexate sodium 9301.330371 7438.237705 5500.719672 8461.539371 8499.381453 9521.404413 12161.20147 12417.73402 12469.33113 12679.21743 8979.238893 11995.99172 647.2516814 14.41815406 422.1368843 684.6310434 591.0807448 452.4303252 535.7766796 626.7983277 46.31670046 21.71093839 33.65183537 73.54569517
Sethoxydim 13991.03041 11450.28828 12550.42881 8876.140331 14026.5148 10639.66374 9241.373604 7302.828284 7864.537223 2977.485449 9252.244863 8184.827916 2499.728104 1077.337078 1338.010577 1062.198707 59.62956354 1053.12848 796.3285224 47.7043764 72.05329119 761.6170243 600.1355244 1872.206301
Enoxacin 217830.7566 232916.052 226611.304 241951.8613 220439.1317 233204.9929 200222.5465 202634.7933 190045.8799 190953.3034 204734.0289 188406.0767 213.2345033 7732.758484 458.8434881 125.3670399 121.3801379 6854.375226 5631.885473 337.6232083 5883.000317 6213.211906 15.92546607 6328.409641
Propane 816759.7411 1257046.25 1322732.878 1282004.08 1214465.482 1237182.117 1730736.518 1221601.02 1689477.046 1062326.422 1795383.123 1123492.603 161952.0318 178016.8398 174067.7658 180043.8816 139091.0042 258219.468 45841.02851 43375.04191 60837.85887 42471.35227 42677.7823 49421.0437
Arginine 26935034.35 28390960.2 28425397.9 30707061.33 26133633.79 28622468.3 19353137.17 19538291.16 19250106.27 19252447.11 19994852.19 19526150.52 1449040.168 1389173.133 1412961.129 1460756.654 1093777.498 1183761.797 165173.6831 151843.8922 140999.8532 152869.63 154224.5941 103936.1092
7-chloro-L-tryptophan 11187.47234 10352.02523 13444.98045 10314.24042 10425.80229 10395.36458 4584.190808 4394.948594 1622.343783 3592.747524 2961.76218 1636.954752 4642.066265 6950.388436 9375.149811 6828.008759 4382.984183 11278.18302 14815.32336 14657.59025 13405.71348 14990.72712 17419.92656 14882.05352
leukotriene D4 62.73052897 132.0294175 46.57657958 12.81047014 58.45616855 107.6814485 60.41153572 33.93878826 107.6781789 23.54757911 67.91034961 12.4402396 10413.95851 10273.29581 9887.508293 9005.261042 8598.341922 9224.35165 610.7572464 1294.460504 2424.056652 2077.921766 3271.066334 1108.047457
11-hydroxy-5Z,8Z,11E,14Z-eicosatetraenoic acid 30885.60282 31000.55074 30336.43669 29398.6304 30089.21496 31468.12126 30494.42169 29883.58529 38929.07182 30382.89952 30573.7331 31499.54868 34040.32396 34343.91374 33099.72343 54742.88894 32562.23916 35265.79933 37504.68759 35750.14267 39677.00681 37146.68233 36523.96523 35219.61142
5-Geranyloxy-7-methoxycoumarin 25458.14542 25921.50791 24979.03906 26630.69668 24992.1183 25418.99106 9271.970862 14845.75007 13551.45585 13794.86356 14603.93348 15072.13104 678.8498986 3172.160046 2564.962951 3396.351831 2526.66931 1741.306289 282.5095764 764.7295292 1431.031371 1138.091386 480.5281329 2253.030387
Acanthoside B 3349.051295 3256.296299 3588.97019 1557.178271 2918.710281 2434.944954 7077.337509 7313.161758 5507.471371 6613.70739 7443.386088 5383.040733 6134.028552 3756.800107 6537.616412 8595.661643 8937.668668 8697.720941 1548.14656 1696.540506 1120.644701 1205.507575 296.1391817 1654.639838
Ventinone A 29020.98606 32395.91471 32247.85294 34823.45283 32939.51347 30650.90937 26266.21318 25132.54998 27544.72671 27493.71631 29277.21436 26201.28007 852.3834113 855.0566602 603.8358192 551.7317325 705.2772575 835.0284544 1172.824585 813.9910647 1562.985864 1241.043034 870.6745894 13.89119222
(3Z,5S,6S,7S,9R,11Z,13Z,15S)-6-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione 300.7189313 45.47831385 350.351927 350.7946562 411.9227804 353.2155637 522.2970704 304.0954998 39.7938499 371.0815554 330.4294133 80.29829405 4271.564521 4413.089209 4179.693979 4730.486489 4853.941855 4811.25657 5977.199525 5301.782011 6366.550674 5551.894364 1848.39976 6391.270764
N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid 169808.2727 168279.6283 159775.154 167181.8686 157284.6779 163423.5393 183807.0934 193680.9314 173995.5111 187549.2016 201084.162 183470.7819 11542.94412 40146.70089 12815.23066 14977.63124 38631.41572 41306.15198 8324.548079 16942.27054 20393.70308 8917.124845 8108.953102 14206.12059
Sinapic acid 639866.5921 626591.7219 659249.1133 690626.3515 637310.2505 623047.3405 568273.5666 613648.4932 527430.371 552528.1731 632355.7544 584166.514 741148.7803 710838.4533 688907.7594 757581.7825 725706.6404 712820.5632 120821.988 108515.3064 119667.7832 116537.4377 116545.6975 123018.1496
Cerubidin 82657.34451 78920.21035 87097.10409 86032.00097 90389.00309 93405.64022 43892.48382 42983.30264 34274.52847 43208.92456 37293.56043 37451.73121 3924.24587 2814.540649 1670.59629 4954.112031 5654.626716 2195.165089 463.0077069 929.6320172 586.9444531 734.2619539 620.3571464 965.8433193
Rugosinone 18343.26282 20432.62552 20476.04432 20780.37596 20524.5703 21357.64837 13097.7132 12926.37997 13046.99803 11898.57871 13030.91414 13570.51048 823.9995429 1832.064491 284.1652448 3613.862426 1380.713719 1406.449088 349.3943658 151.3297095 637.1425584 290.9131445 111.1586427 862.2409927
Omeprazole 9735.329651 9874.023299 9724.565791 10043.55598 9419.333237 9489.243106 15288.10774 16906.96864 13625.50143 6654.761255 15358.79693 45251.29549 94932.27602 105716.1903 22889.39361 26951.789 30553.81468 27069.89894 11468.98396 11110.95614 12043.33084 12285.80341 11569.63174 11760.27577
6''-O-Acetylgenistin 69034.25703 84433.01126 72872.39451 52230.12464 71199.8521 70573.04632 106304.9698 108545.1929 107129.1222 103392.8159 111274.4043 108582.6434 10594.73289 18014.53985 10286.51656 9884.762937 8109.366667 6976.06892 6735.871716 1863.90871 2224.027264 5889.414422 2584.934683 1038.569789
Bifendate 55.60711242 56.28874304 45.75088777 25.24969103 101.0410932 41.54529957 408.2792543 30.9677158 128.4830224 84.91007399 118.6245279 123.2651299 468.1652563 733.573832 264.4928474 871.58087 637.1308978 1304.064456 13971.58011 12405.65104 11920.74839 11111.94455 11082.25481 12051.08498
alpha-Guanidinoglutaric acid 30617.29929 31793.69883 30267.14954 32443.35062 30587.16139 31150.60892 22812.73527 24272.57083 21366.10289 22981.65526 22145.32405 22277.0267 23303.49706 22371.62913 36903.51456 7810.524577 14993.33351 20530.25831 15051.4537 13312.93293 14597.57184 14333.4773 16102.48112 16300.46481
(1R,2S)-Naphthalene 1,2-oxide 3418.885896 4209.610462 2474.710933 2960.662901 3626.728834 3063.044435 3150.482024 2778.549707 4537.390716 3201.693344 3868.662667 2493.853249 1178.729007 686.1096366 1429.023736 865.5627696 913.5941985 1084.968155 190.1093 272.3126284 273.4102958 660.3081566 429.5415087 457.9400643
5'-Fluoro-5'-deoxyadenosine 13197.81636 13195.37113 13734.03251 13223.71686 12768.42045 12605.20384 6930.546041 6850.681744 6348.609597 6611.14288 7454.5885 6931.678861 2041.11302 3637.478535 896.8615799 973.1581463 3829.347743 2099.160752 4932.596108 4748.384827 5022.515403 4575.511444 4641.826708 4153.759883
Cyanidin 3-sambubioside 5-glucoside 48509.06012 48111.1073 47964.74303 53974.26811 51144.65849 49774.7412 77519.78392 80712.42922 72549.28625 75901.22058 67570.12519 70921.21504 4948.004529 4491.832885 6437.53181 177.4512906 470.2465605 4770.45781 367.7593399 1415.624249 2116.101456 2290.627312 190.4887148 2732.557674
Lidocaine hydrochloride 2286.618577 2303.452833 2520.989952 1572.74833 1762.015085 1764.690959 2271.329205 438.7018748 1854.359668 1508.061691 1956.729223 392.4195767 7491.863419 7344.562947 7523.223178 12192.86718 7505.701785 6884.040962 31633.49722 29085.89284 32446.17503 27408.00352 27580.66619 30235.61989
Guanine 124437.6585 126428.6255 131818.8449 135559.4419 123027.2805 121579.8696 62126.41976 60676.10984 58539.20146 10869.85419 67011.344 60174.2717 462954.7607 510101.8687 451395.8702 477136.7717 442037.3183 447412.0809 559246.8237 537582.9164 531385.4766 540311.0952 510567.9065 569816.5856
L-Isoleucine 169903.9925 187001.2236 1759.327851 200569.236 184313.4471 191103.1311 368020.0041 410849.6782 397553.5144 379025.0014 387948.9228 252362.4484 89029.0699 63675.75289 87451.7433 59822.24494 89661.39587 82461.12138 13769.61107 6427.720334 8835.375922 1324.914123 13101.72116 13786.21464
Adenine 2374865.71 2453105.765 1902719.4 2460875.096 1637912.583 2464694.636 1753670.606 1845156.273 1552036.035 1644347.069 2006876.687 1450746.592 6567206.995 7007164.887 6613206.418 6976629.279 6357346.876 6723487.712 10540594 9752821.465 10658000.53 10033614.05 8910465.664 10570118.19
Cordycepin 511099.0654 496577.9247 603366.4642 483632.7231 505198.5548 622465.7559 3614741.413 4028312.457 3213015.294 3949262.051 3588041.462 4645761.089 1229186.91 1311823.909 1239439.453 1614535.927 1341632.827 1252611.252 198640.3646 179243.2989 163906.1232 167376.2648 163614.6298 187817.4725
Psoromic acid 3010.138524 3254.686332 3590.84357 3025.750031 3037.925516 3252.820681 3216.207151 2986.80043 2986.573725 3436.0597 3163.958536 3157.572799 755.2252338 1453.15728 1304.761504 544.1041997 1526.957078 654.6825129 665.2738393 831.9034566 854.3912046 530.4877416 571.9534491 566.744473
L-Leucyl-L-alanine 1237.112264 169.1938886 854.2849891 833.0786681 268.3203503 1313.85823 1305.622588 445.9050857 1239.60152 1300.197174 1886.897142 1493.55378 4184.652014 3020.823793 3249.828333 5950.128431 5565.807203 5433.242417 1325.286049 1164.250289 2127.378988 1623.398584 2019.777372 385.0006287
Imiprothrin 10123.21277 4141.363924 10858.43792 5599.32536 7348.882919 8143.840458 11788.18985 332.7257256 4107.460814 4484.774059 7425.640948 4915.523385 72426.50535 40214.2326 76165.17306 41767.78412 37503.85245 86749.97664 35629.93852 28239.00639 34111.31813 31571.97304 29412.09503 33953.15139
24-epi-Brassinolide 21.61063041 67.84381628 161.4785544 192.0114763 162.4348876 61.88827898 398.0569104 84.94942917 62.45081002 191.1282406 364.9198588 36.05184928 153.5058619 356.9629322 117.2477677 156.6089731 17.83895454 247.833846 146.4717729 186.3078321 108.3485614 393.5489883 323.7112108 352.5348892
p-Coumaroylagmatine 9534.887947 9425.779477 9862.317861 35325.28852 37850.77606 36062.06651 12022.17551 12466.04095 11025.46113 11278.72936 11085.35621 11129.01561 9980.048114 9898.099176 10000.77414 10023.78263 11277.06273 8029.497016 16696.32366 16363.61372 19403.72383 17491.87929 18533.63694 19072.69536
L-Epicatechin 7665577.348 7588491.97 7232802.939 7716183.283 7117143.162 7436024.023 5508418.008 5339094.131 5120443.563 5158498.62 5647819.624 5447810.608 768310.1346 718528.7603 721460.866 708821.324 696004.9457 713840.2121 141756.8941 137665.6728 139571.9352 140322.9916 147659.2927 149905.5922
6-Amino-1-benzyl-5-methylaminouracil 3952.442071 3311.389696 3115.359045 3513.999008 2049.586454 1447.106559 3716.641684 4208.994808 2900.937782 3236.189242 3523.500714 3488.851868 251.3682292 967.672819 609.029052 433.2630824 287.5734459 2500.318621 299.6115526 271.2157315 439.0984759 343.9734128 617.2879744 434.5679082
Dehydro-L-(+)-ascorbic acid dimer 9950.20018 10237.53303 10974.63242 10757.79843 10314.11151 10470.22777 5573.321798 5922.401163 5946.210255 6684.838697 4470.033255 5484.22751 1860.217236 860.6019561 1288.496861 1823.817722 1409.216761 769.0837555 602.5947305 339.7471649 564.7140994 488.0081318 24.21858578 29.7090215
Rifabutin 2200.37988 3489.002908 2839.478009 2733.281468 3332.22021 3633.716442 4129.329469 4291.480884 6871.155865 3960.636542 4806.326237 2820.379038 34569.44825 40550.77035 35431.16688 37170.85134 39757.88951 50659.55296 29596.75429 27324.82471 26690.33128 27079.86186 33255.00363 10597.43954
Ceftazidime pentahydrate 95278.01295 89274.99068 95163.35383 93167.75864 90886.68332 101018.295 103106.8723 104761.361 102607.7656 107107.7832 118136.6115 101839.1429 317.9555144 65.62412008 220.7512764 444.7353444 55.4574848 63.15952556 595.3960309 2182.39673 350.1537652 65.07015348 208.5809255 276.0543044
9,11-methane-epoxy Prostaglandin F1alpha 60456.84627 61577.72025 59998.53462 59355.99489 58635.44939 59273.85016 51005.45346 53142.38682 63466.17338 51185.20604 51473.69635 49281.40675 89565.14971 87614.15568 66528.36674 87469.95666 85104.48821 90290.11613 93442.26422 85875.26467 91108.02108 92485.8414 83824.62317 90344.7827
2-Ammonio-3-sulfanylpropanoate 53.03517035 931.5896524 325.298889 292.4025856 566.6353406 540.7141615 721.0013411 178.019072 1099.220599 171.7367969 624.658213 739.8871725 25990.55031 24991.70573 28487.11717 25890.60918 27103.87524 26940.5353 7767.852223 7780.690002 8340.787235 8333.330515 7621.034497 9723.903106
Dehydrocarpaine I 35555.9158 37584.50482 37929.55506 36510.21194 37912.70792 34125.64257 35496.77956 33352.67239 33732.86452 37767.48197 36976.854 36456.20506 38015.71483 39353.69056 38171.54103 38396.63053 38373.96126 36351.53858 38381.58972 39301.35537 36169.73792 39082.75084 38196.53121 37762.55571
Sulfamethoxazole 63.16255809 13.47098913 27.60970143 26.68418141 49.0344717 14.34844529 7.261588279 7.357286923 11.27510235 2.295776256 14.13472985 12.22309059 2013.923892 2207.814877 1949.472081 2082.432065 2291.427833 2199.31912 22.38804032 146.7116747 62.01116398 18.48392911 4.217265394 14.5714582
MeOSuc-Ala-Ala-Pro-Val-AMC 3018.498225 4820.997561 7531.620563 5318.223581 6240.719297 8717.040032 23670.41306 26175.74041 25334.0068 27080.67256 26781.29362 25997.87623 19807.57832 19385.32664 17927.56007 20481.15639 17304.87865 16297.17246 12465.53588 13613.08636 15590.23484 15267.11912 12045.57451 13527.63951
Neolinustatin 103753.4235 95307.86053 102781.4127 99543.19016 100919.8354 69913.45372 71261.32488 70505.02547 67781.27041 65980.34603 59455.08606 57550.59813 19024.06942 6392.573374 30026.44453 24261.29012 11493.16886 21461.40797 4386.467612 3381.433362 4502.584575 898.8743354 540.6722898 5137.352037
Linustatin 88538.51287 84470.99019 85597.06066 85524.63867 79103.73944 83426.47914 18968.45258 83244.25498 54038.03919 70318.37705 72463.44716 74077.33588 22.24523537 3548.436299 2346.446723 92.57249399 2520.993433 3262.087709 1380.264892 78.2926467 42.83944959 1813.341111 38.8672763 1047.968715
Aflatoxin B2 alpha 40385.58909 40905.14749 41170.55475 40577.54153 41216.11612 44312.41129 68809.85752 66394.96584 56365.13891 59272.03576 79944.60101 69683.39993 5411.418196 2984.020516 3818.852561 5603.876305 4807.871702 2764.83708 1075.085596 1357.246097 1501.004873 949.1014302 714.5365799 375.6252024
4,4'-Dihydroxy-alpha-methylstilbene 83.23016699 196.6131799 254.7168667 59.20467782 54.52329714 119.6480471 13.0800752 222.9112307 42.85687821 39.24051979 138.7928402 135.5669841 227.3580703 963.409925 1291.752824 1719.263823 1624.736334 877.5056716 1905.579917 2563.18965 2869.044848 1470.485915 1711.520924 1429.656101
2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate 15416.91794 15199.274 15339.48723 10902.3949 14271.16007 15873.13105 20818.29755 19647.24226 19043.17663 20216.29973 21539.57344 19490.63837 14047.46981 8444.088765 8216.718025 7918.61222 14433.33603 7747.969873 5787.065336 9614.532487 5170.47298 5403.403713 4842.145494 5075.748155
Prilocaine 507.8196941 552.1583565 970.0160747 520.1943011 338.185091 766.2353169 790.489651 467.2462133 985.8604357 473.6806419 1072.355053 709.7310323 1762.994208 1265.878016 1801.779145 3840.723877 2440.502559 1784.970593 8979.197705 8812.146871 9816.831142 9276.088257 10408.98588 9161.653585
3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylchromen-2-one 485.6127197 918.9850182 928.6451572 553.6963866 705.5832655 562.9802447 365.5399626 106.9514219 547.7544617 724.2782792 360.342787 666.0969843 5577.515575 6305.987497 8498.012667 8092.478302 7479.853803 6755.635921 16672.09993 19723.77632 17185.052 23788.65098 15476.42778 22330.12182
Spinosin 62.8346925 65.86382807 203.7499972 185.037306 1082.449272 229.6018022 15.36228244 570.0447899 13.34732731 249.4904446 49.20555962 585.8191201 3847.960263 4948.403411 5409.410405 3963.358134 3229.672142 5436.000416 23491.91685 21885.97315 23778.55327 23797.7193 21632.89339 23239.53079
Mestranol 3517.303828 3778.238485 4170.968251 5399.090429 3605.666498 3732.534761 46912.90174 44473.85623 40644.44533 40401.61178 41608.39438 41513.34108 15156.14264 18547.81873 13334.86699 17136.85582 19685.14379 17955.2936 1013.9727 126.2079689 1866.645309 2246.905168 133.071293 684.8298845
21-Hydroxypregn-4-ene-3,11-20-trione 182.5966415 129.8670641 164.1694267 111.304077 147.9778048 211.9041329 93.43939277 116.0874776 104.1330373 210.3165158 74.21640505 255.5481823 138.2642554 63.78555541 683.9029223 1317.803427 189.7168676 438.3478494 3221.518912 2411.175818 2913.201193 2550.018799 2706.10921 3688.5844
L-Valine 414110.925 439243.2554 476689.9678 458815.1048 431010.7556 401294.6844 421942.5159 417773.5216 361480.5091 377737.2422 410304.4971 407099.9316 418752.5273 390650.7038 384045.2678 402121.9526 367462.7998 385403.9727 127160.1266 128246.9253 129482.6164 135350.8182 125392.4203 137668.9644
1-O-feruloyl-beta-D-glucose 31917.593 31682.51138 32818.1289 39569.55454 31750.60929 32353.78268 42494.55026 43360.69708 39661.37288 48149.72365 45271.46397 44300.29562 95439.2099 95349.34513 89147.11574 95202.26037 90475.39818 92101.61155 89215.87327 82860.81909 51389.24516 49605.57541 49972.89092 90860.95538
N-[(R)-4-phosphopantothenoyl]-L-cysteine 23.11665254 388.9211774 85.24285455 47.67836247 154.413007 164.5129502 278.0327215 555.1159724 144.4903049 439.4599603 251.9858854 194.1391555 3418.630397 3484.915974 3887.12897 3995.640679 3921.7036 3898.838538 688.7411833 599.0557483 511.6268862 711.7489548 780.3768595 654.677297
Terretonin 89.89166575 236.9771873 387.4843787 111.2168493 67.66018999 304.0312771 201.3070873 101.8352715 107.5377586 216.6022836 77.85086146 228.6902301 7819.745812 11332.12661 11288.71703 11449.38859 12047.03706 12244.44396 21902.9408 21660.91564 22555.12933 22091.02232 20871.62538 23031.69132
Pro-Ser 4049.974831 3987.878553 4168.306516 3708.646369 3263.653288 3324.382467 3196.637213 3081.576763 2502.513818 2796.762417 2106.445354 3397.084619 13775.24754 12540.21636 13446.70798 14013.05824 13044.64535 13276.35284 4978.531607 4837.418928 5893.003226 4819.728977 4470.777854 6584.875526
Trp-Asp 178.0905516 450.6811362 738.5579146 800.3227112 775.4080662 966.0803431 2630.510677 2254.361136 1832.695312 207.3425065 1797.322061 1291.584344 18823.56694 18516.51416 17762.89277 21036.63407 18702.56668 18199.81271 30367.04392 27266.05643 32050.45803 30871.55556 28972.2728 31278.59594
(S)-2-Acetolactate 155.7428691 107.324314 170.0935912 196.2942485 186.8367847 131.0035836 180.942173 19.89565813 311.2559767 226.4185302 252.8997958 308.1737428 1560.290454 811.8080212 534.874895 1279.586873 793.7344675 825.7173778 2418.997337 2623.233414 2558.708967 2691.451736 2926.41322 2460.80086
Reboxetine 397.5573468 331.4834013 145.7824405 202.5302641 366.7991275 188.0484424 76.83783263 390.0583502 183.0933812 267.9541445 437.8064405 261.6941958 1931.32242 1627.711346 1585.35937 1605.187707 2531.091902 2699.440872 1388.290731 505.9711282 760.9459923 907.9043053 1289.986643 2715.727831
9s,13r-12-Oxophytodienoic Acid 350.984625 935.0062743 711.8599159 1002.742389 751.6395846 298.7121225 834.1293026 4840.355062 593.7164393 3678.717591 1253.732936 463.3217661 92252.71724 97671.60699 87453.99695 92494.24459 94709.25786 92952.85269 59143.48888 54837.04723 126879.8389 56653.08612 54937.02647 60850.65888
Oxoamide 7233.101425 7493.859215 8259.36357 6946.034319 7544.369862 6757.785969 24277.32189 24042.63213 24275.93936 24430.00428 26329.2683 24824.92181 2216.050879 2643.322184 2063.053919 2183.568251 563.3411042 1871.762496 2471.174029 2008.297333 1167.046848 2675.872256 1666.863676 838.9317745
Pro-Lys 8116.852476 8781.138554 7801.579043 8603.234259 8224.598557 8703.915348 11718.5071 10337.75625 9807.42509 9941.429266 12489.69457 11227.93172 16679.96542 14352.41881 13410.49696 12992.67271 13305.20089 12660.65833 9308.214121 7494.4151 7363.728032 8202.453009 8615.204881 8728.94935
5-(Diphenylphosphinyl)pentanoic acid 138080.112 144917.2851 140234.0864 138928.2381 148061.7262 149223.6018 191025.9398 200239.7608 186771.1997 193626.849 190673.1631 195755.3916 7044.54583 8937.35408 7642.822397 959.0871268 4428.113879 11068.39284 19777.84255 15619.20627 13009.40082 14731.69524 12964.71345 17581.17966
Cathinone 1826.498554 1658.097348 1151.669983 2055.660451 1030.955565 1567.847013 6625.360363 5872.25426 6162.578657 6242.894076 6141.39733 5791.345054 149.2104632 469.6600408 429.7018698 420.4148961 349.2721885 358.7456797 119.3578118 217.1551756 220.8140847 142.8069764 112.0674139 276.7134139
(±)12-HETE 9074.111891 15931.14677 5067.17763 6943.320909 10538.99183 5330.138921 10376.22444 8837.102419 10804.54238 2263.680512 7153.283928 22599.95138 27781.03084 24988.63563 20750.22841 7003.284306 22126.84124 19546.88923 10876.71682 15646.36243 10296.97632 18244.87253 15879.07437 20923.46202
Tetraethylammonium bromide 5440.636516 5665.290447 10622.96351 4670.342075 5433.299804 5117.466836 3832.650523 6294.429579 5266.366555 4546.164492 4464.415623 3870.853925 8342.07617 8688.33706 7535.693219 7976.548207 7041.989634 10379.91201 9250.028975 5993.142453 5386.491356 5745.456759 7556.801128 4726.237025
1,1,1-Trichloroethane 26863.5339 25075.93985 16091.07196 13331.95231 28124.38213 17949.60053 28558.31693 20198.02561 45791.87848 25888.32923 40937.8983 45816.2081 47329.69678 40653.58749 32208.39447 36094.53663 31874.16271 32145.69415 30752.83815 33355.38443 28991.40274 33644.61573 29919.8706 31057.4799
Spermine 38672.79463 39396.83058 41458.53644 40725.57612 38959.4425 38669.25616 31003.47662 29290.77614 19536.91374 30295.67576 30270.7868 28967.92845 14905.74964 14738.82693 12588.70198 11919.26454 15191.54983 17625.7282 7879.288793 8184.360958 9146.955668 8825.609122 9626.717758 8034.005283
Benzene 2710.090593 1325.544463 1973.867956 768.4027388 3532.333635 4758.783064 2581.99531 2986.212316 1144.542751 5802.191417 5628.653943 1164.250054 11866.09645 11173.92167 6918.783338 13266.83415 3887.500063 10448.61089 15582.42148 11723.60753 16510.16084 14979.14151 14643.04962 15070.6606
Cytosine 3834.120357 4463.452821 5268.560642 5734.432607 4149.84163 4823.992469 3193.897495 2993.119082 1047.590932 2763.64752 4035.073381 2509.963445 44347.10405 69457.90551 41257.76507 49446.03327 62066.5172 44515.81657 24473.43466 22766.28992 24822.90603 23417.88568 21694.84779 27114.51605
N-[2-(5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy-5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide 11624.36261 11608.28914 14956.83907 14242.64775 11432.6084 12937.77721 6386.543094 6284.50295 5218.823674 6031.982452 5385.784651 5946.304087 746.0950867 655.3493131 353.022422 364.5966324 1235.470352 45.8352703 588.8332271 522.4746135 740.8063555 391.6815955 389.3672177 602.1042546
Cyanidin 3-O-glucoside 7343.506107 4037.544102 1117.286111 5257.223721 4116.287422 6876.159568 13357.50707 16961.99941 2915.0584 16859.06331 9615.744628 3304.791395 60822.14248 61149.46032 60909.66699 64140.2922 60099.85491 59160.61136 77764.15567 65442.30089 77806.78362 48547.81845 69004.85181 69552.1254
Cefpiramide 9270.657045 7676.956652 6730.567075 5722.02173 7733.474057 2005.053682 25103.25761 22800.47761 28267.00096 23582.56097 20989.22024 21637.60314 10522.24417 10060.38794 15413.06685 13864.94889 11847.75898 12980.49072 6373.985648 3987.402642 6522.351196 1459.498266 6088.636143 4697.298495
(R)-Dimethyl 2-hydroxysuccinate 310.9753358 195.7895409 464.3027965 127.5672211 226.4741596 65.10780366 272.5016878 90.26217028 487.2973772 206.3047942 299.2952337 283.2512288 23510.11827 15664.11915 15364.57953 21206.30559 21770.98173 14307.55542 30901.81315 28944.46668 28012.67865 28421.58808 27343.27243 27904.9867
5-HETE 1228.924205 915.6651432 119.5836024 1103.052816 942.7589305 769.1587267 67.63313993 603.9579754 574.2522524 586.1106509 761.37952 685.8792382 5345.786884 6248.469702 1671.996522 6086.85843 3874.058849 7512.810816 7168.212499 3048.643073 779.1677806 2232.681307 6077.039059 8404.149803
Herbimycin 48.20251705 179.2613548 79.20863064 257.2101085 319.2689765 46.11803359 45.85759418 216.5792324 297.2599111 203.1034072 229.2889056 171.5858745 6021.703225 7177.047131 7121.738164 6008.169417 6285.023505 6700.824805 20729.93095 19065.10433 18637.74665 19030.8435 7280.511584 19716.70726
1-(2-Oxo-2-piperidin-1-ylethyl)piperazine 359.4719207 133.0265566 117.8538626 382.5870262 269.9341069 423.1634322 591.4770883 428.8089987 171.4002002 310.4245143 273.6156654 346.1541108 6480.361192 6724.297687 5770.914181 5982.758477 6482.690158 6197.875512 7460.183629 7223.903676 7211.952247 6956.734701 6661.740719 7306.847513
2,6-Dimethyl-4-hydroxybenzaldehyde 10850.91408 9795.552974 10588.57625 9016.805425 10575.58769 9962.167182 5318.783532 11376.64891 10705.14095 7820.074601 12223.10741 3770.395716 3813.152244 7138.435263 3379.207999 7488.410103 2953.388179 4519.199673 7695.677213 6502.306221 1785.6957 5553.009542 9549.694717 7583.4233
Mitoxantrone hydrochloride 7783.99119 5769.940383 6424.923279 7791.931752 4171.899729 6917.235876 6322.643718 4988.55999 5240.357454 4564.28238 6046.952157 1903.223384 655.1267456 401.4523978 2186.69261 109.9766793 57.16223072 416.7326494 100.7584539 37.66919803 263.9637849 298.3245105 485.7181501 280.4503115
2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 73.77455299 252.239163 971.3771075 362.9574715 1079.689502 336.4660003 11103.29847 22032.60053 9853.872083 10914.32938 26100.344 23871.31992 836.3032366 1220.410669 1487.721564 1511.251163 1260.271189 1733.584167 801.1554284 1872.382168 940.0462363 1585.545805 1082.025645 1415.084199
Glyc-Pro 4593.238479 3409.322751 2713.759629 5688.796977 4573.38383 3145.752892 5250.791794 5377.230198 4381.552897 6034.79429 4113.416934 2469.51218 5900.767613 7861.991911 7531.377761 7136.896471 6084.59514 6090.562812 8200.431482 8405.709656 8798.323859 7546.638666 7633.725154 9642.052469
Lornoxicam 44464.80143 50100.89198 52066.09336 52922.58617 57815.26057 45964.26359 7870.886152 13789.58164 12893.42483 13412.95355 10738.91299 12772.15364 16991.49768 1463.641629 14773.6556 555.8028983 15309.64167 15289.41912 8401.999241 8376.73922 10132.45785 10027.93496 7338.729326 10644.36841
Z-Phenylacetaldoxime 100.4190974 305.1253218 42.65926489 31.33370026 1407.047008 116.2748641 204.2360541 2161.152691 135.1510282 245.5744356 602.2357625 121.560439 73512.91971 68662.95034 67809.55836 70247.95396 64934.15794 64854.04721 73890.24541 68515.86299 70311.47096 66905.53875 70020.97877 71356.77922
CID 155551 14733.92882 14656.63795 10612.98789 11901.26018 11697.42469 15511.76167 1698.741379 2653.952272 4550.480339 4151.281398 4051.577012 2790.135893 1209.745087 629.9131869 986.927303 1374.938812 848.7650652 1276.916829 24.91002055 12.51414071 188.6776472 251.4760792 473.8753544 249.0453289
3-Oxoglycyrrhetinic acid 5074.998583 4639.145999 4521.96736 5374.940269 4315.742494 4817.788403 3799.517645 5064.732016 5692.469479 4515.244473 4502.06735 5760.653554 5680.94071 2002.95636 4968.43389 7526.435966 4446.295138 2851.921523 888.8936051 5220.840273 1782.524583 4897.697853 3083.15128 2136.536938
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide 2582.139101 2371.369124 2659.629316 2266.180092 1918.275482 2389.82829 3283.277215 3450.959865 2904.139966 2656.833215 3258.668713 3662.439971 19050.07206 2265.111851 11041.99311 1342.463017 19317.84338 15774.22628 2879.562271 2825.521893 4774.287658 5184.035164 2789.170326 8403.786404
[4-(4-Chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone 1247.088183 1673.379804 1088.671329 1709.434689 1693.233721 1651.315441 847.54406 1048.903195 1585.403567 509.7728815 903.9729783 1062.180042 796.743089 579.6458753 51.76853665 244.3400322 400.0821378 593.3573118 235.6380361 576.4815118 265.873895 536.4040522 93.69280453 246.8885844
3,4-Dibromo-2,5-dimethylthiophene 1,1-dioxide 1642.767374 533.853529 342.7642946 724.1672904 979.8600427 299.3208951 1325.1503 716.1131361 210.7989043 1680.846817 478.0838543 1358.245017 29793.36219 10382.81502 26299.20176 30694.2501 24577.4374 28506.43925 13204.74511 15435.91049 16019.9667 13513.16368 11645.99498 15906.78121
DL-Lysine 3285.977129 3588.375551 3244.336071 3562.807448 3456.807422 2550.444227 4858.190538 3796.704855 4237.093593 3661.456571 4807.447739 2756.409471 1620.83484 804.0588747 1874.034776 1069.891164 1391.330933 1337.013264 319.1016384 345.4392188 460.2554396 495.3018758 251.5225688 470.0365115
Asparagine 28143.46458 21101.81382 24508.33166 23820.38977 22307.68238 22346.49407 2976.327179 11939.30682 13112.93234 16652.5442 14095.47177 12881.72064 11095.94128 12704.99174 12719.75069 13023.97424 8937.128558 12423.17579 19453.05436 22227.8388 19671.83586 22169.62485 20583.91704 19642.73201
Swertisin 459643.5823 682269.4021 459928.4085 491456.8002 449445.7667 711941.4851 350469.4899 543302.8457 332876.2075 347951.4196 344763.7332 344715.2291 40458.77054 9617.634092 18910.04239 40505.20527 11004.74756 37583.39548 673.8485218 1146.17632 5858.258627 5842.332145 13288.2319 3483.635432
1,3-Diazaspiro[4.4]nonane-2,4-dione 2773.195617 2409.729775 3917.519656 3733.797408 3071.146293 2367.010135 1840.555941 2380.408075 1914.835864 2620.878231 2627.31196 1700.651874 5899.071893 5910.149399 5443.880495 7601.063295 6131.03181 3817.56477 4427.964995 3988.502541 3976.728723 5123.757049 3172.631018 6322.152617
Tubocurarine chloride 762.3868996 584.4779487 15.09675108 15.27232209 889.7671484 13.69237287 1392.375722 771.5616867 1417.983689 912.7395189 1437.607201 1174.300127 4602.773154 2667.037746 4785.236268 5612.030292 4321.479261 4831.246501 17988.18506 16826.81283 18063.29137 17023.83503 16201.89937 15107.25974
Halofantrine 1608.885548 1745.703338 2754.042177 1894.008956 2228.58053 1985.93889 371.5294261 322.4082533 486.6234763 347.3986 331.2610284 479.8443863 11.69569118 11.42872615 69.01847836 181.6248847 6.616642742 5.430804781 24.41792133 3.798115693 15.34379137 28.63206657 14.06047783 8.094664443
3-Methoxybenzyl alcohol 29971.75279 26977.59889 29956.02802 19409.25875 27724.71669 28078.49562 32855.7838 26313.28606 25968.47921 25661.95541 26309.28952 29245.69721 36606.63656 74854.06712 23774.49942 1097.539335 71912.24589 24274.75157 13540.49039 14286.7788 16698.98283 12447.10489 15190.08369 15899.79234
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid 2348.057403 757.9371537 2970.974011 3377.793795 2599.66999 2901.11318 2145.733293 1842.189696 1765.101037 1853.021709 2148.92082 2301.637692 162.4757413 170.1288209 9.068044786 152.5448457 251.181026 206.926656 4.911876349 115.0710269 162.7092722 157.7467236 2.928240294 4.911890148
3-Carboxymethylbenzanthrone 2742.784629 3451.971116 3395.574297 3025.395572 3155.110913 3156.194693 3406.793808 3087.55392 2843.113193 3483.056688 2708.65562 3005.65879 501.1156665 568.9638682 348.3091364 417.7303916 377.2022524 238.333755 45.23498932 361.3953226 160.5123705 36.72312831 360.8837365 187.750715
4-(3-Hydroxybutyl)phenol 110524.8243 98463.70978 103813.862 104870.6288 93460.07348 99058.16094 195536.5 112824.4113 98476.09655 106533.4767 112096.1467 102175.2744 11339.44326 10562.57001 10175.03849 11035.9839 10366.32852 9346.021487 566.2966818 303.4410755 62.4030309 263.1778945 219.6576158 202.1851823
s-Triazolo(3,4-b)benzothiazole-3-thiol 375.622618 317.6673876 208.2901534 331.8793033 285.6669367 299.5471452 309.8405445 307.5590181 409.0156079 340.0614054 373.7248067 317.2951689 102.7232946 275.3135858 155.3014275 113.1665204 166.1012512 154.2527397 26.97335791 123.644254 47.50809094 161.6850056 75.44502604 51.31125913
Gamma-Caprolactone 23305.199 24892.3504 23761.45992 21744.50687 22653.02502 22022.62998 26236.68999 23760.12844 24016.22248 25487.47446 20650.06458 24836.86941 32223.24577 26342.29257 27853.97125 26340.83887 27527.84078 27463.1739 27198.90802 26584.74301 30731.44617 27534.22384 25649.33836 34417.52161
Aleuritic acid 9603.098575 9851.210572 9565.462021 9934.742726 9525.099506 10986.08398 6825.943601 6996.733203 4835.682368 7314.922363 7516.183361 8104.628816 10086.38293 11857.61186 11222.85779 12483.6069 11789.57734 10942.16584 7961.092321 7807.6652 8048.234999 5027.475826 7618.915701 7555.842038
Rubemamine 1139.91031 2248.972182 225.7364538 2255.641137 3147.632669 3224.088263 1110.185455 3549.616026 355.3872196 476.0251871 2549.61684 642.8037805 46645.59938 51432.89241 52455.28448 51879.16255 50404.77912 58920.22421 33106.36689 41332.80052 49395.42628 46421.20664 27055.32398 29263.21316
(-)-Glycinol 21042.55069 25303.9249 8673.031925 23698.75394 12821.80389 10406.89568 15486.67436 12961.8928 21741.72689 18484.12444 22289.59403 2502.256514 48287.22592 43585.27212 56044.28448 48813.29653 46892.60358 50104.54462 3679.977307 5989.559981 8313.107457 4169.222262 7130.994726 3567.707447
Brivudine 13712.62841 16891.7337 14906.16386 16458.17973 13941.92944 10.81036249 12250.49679 86.48322365 31.62055422 12119.29105 14528.2634 12964.54285 149025.9541 122563.9971 127761.5036 193025.92 110464.6856 182301.2263 159648.6339 157193.2519 151612.631 125732.2559 123711.1691 227024.5541
trans-Vaccenic acid 244820.4732 196456.0166 193264.593 132481.5746 113544.4077 231370.3093 170347.8783 198242.5829 189029.8728 122192.3117 62653.95886 97291.39373 183759.9304 271565.1458 209264.8951 189998.539 140434.757 166849.3597 137896.6762 105889.202 175683.3539 226758.9807 156020.6294 180070.6472
Biotin amide 932334.5889 1020910.463 1032365.257 989945.1541 1426622.837 937677.0431 1046165.999 799450.2607 287433.872 1178127.573 1102194.686 818093.2207 10488.44611 90412.00855 2470.156434 16106.26529 12270.36336 17911.51867 39000.7892 44234.96957 33009.62797 41070.01125 20783.37512 46640.41599
16-Oxohexadecanoic acid 1515.178031 998.821306 425.5176703 3902.733916 322.708247 639.6303628 876.970627 436.6523549 4884.000047 3148.228775 2680.276718 1210.899148 120737.3801 127546.2564 112165.9983 122519.0149 124194.9208 120853.402 74056.23139 68853.11164 80796.51932 69018.95251 68589.21796 75408.71913
N6-Acetyl-L-lysine 6487.25578 6948.719026 6975.052592 9227.068963 11275.14968 9091.18462 11139.65197 3266.68812 9375.110313 7794.461358 7571.532916 10863.93794 2609.11038 745.4204561 2412.525468 2065.089639 5723.855357 2132.775941 850.3598207 288.8177397 1050.089055 705.1023251 667.3591419 558.0718696
Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)- 12321.11255 10426.06485 13289.23988 13983.09546 12787.42849 11549.07721 11942.50384 12677.7939 11106.75949 9498.018511 11168.22952 12965.75237 5275.250898 4963.902148 3803.152997 5014.564514 4772.591372 5336.29785 3522.835353 4178.025972 4462.787903 4032.671099 4415.333536 4186.420029
Myrtillin 1035.926954 607.7322385 658.9140502 1356.811271 257.894137 519.2300735 357.5500939 281.9734699 492.9610309 777.0239327 244.3441184 314.7088028 9157.185881 24739.83448 24364.47788 20960.87341 22340.19168 27342.22485 54296.33087 51581.54574 59889.70133 55242.64208 50681.43588 55903.39875
Genipin 14276.01452 14786.02204 14627.16674 15064.66019 13238.84491 13832.73242 12286.73994 12261.89544 11205.43366 11846.47989 14181.13157 12601.5031 22039.37025 20768.1028 20396.98771 22428.74415 20140.94739 21496.73694 12127.09457 11875.48328 12809.972 12783.73799 12099.31032 12850.14528
Salicylic acid 291438.3556 294502.5276 281909.2161 310065.807 287200.0541 289382.5295 354370.1899 387355.5653 356216.5953 354025.4541 370396.0483 348508.0587 54126.15242 49199.83857 51222.69937 52026.56329 49322.71971 50767.4063 20170.34603 19003.37454 19940.05232 26674.3911 19847.60157 20357.60255
Amodiaquine hydrochloride 98177.20181 84520.87433 107091.9302 99401.42993 95594.8988 95473.6164 112352.7072 108077.5183 87141.63288 100915.6118 107505.1974 98408.0161 6989.892711 5138.097304 903.1873099 4948.057545 6383.017549 2044.302925 479.0945889 479.0636554 1383.551362 3371.463352 706.9325138 1334.028819
Pulegone 46139.45261 43114.18926 41287.17381 47183.31556 40562.81952 43575.28019 22056.2979 21977.20563 21241.21368 20813.21668 21653.97065 23210.23641 58464.05529 58758.05209 51881.70916 56876.12507 51630.78231 53588.33209 33226.15646 30409.47257 33505.00069 32940.01561 32991.22488 34661.73013
Alphazurine 141988.051 159138.9677 170081.1399 173456.064 159784.9143 184114.76 123946.7308 127438.2792 119234.0375 110937.4561 120311.0186 257632.3257 8930.089293 728.6096208 71.64997386 246.1023641 10115.95727 253.8897474 86.53368788 251.2944441 3573.904236 3397.61632 357.3995135 55.38351095
3-Hydroxy-3',4'-dimethoxyflavone 31403.62858 8330.470713 33287.90369 32480.81815 30522.53857 30494.68594 145686.9553 122766.2922 127505.7689 132690.2984 286057.8186 222405.936 2045601.158 1743553.765 2149265.793 1815091.839 1638515.875 1743037.65 266895.9789 387798.3505 271564.9616 264261.5359 286999.9048 278303.7635
Astemizole 96028.68725 99787.9442 93530.99076 98594.14973 101008.3331 93021.23112 109861.8003 112975.1616 106344.0753 187246.947 43435.69442 101274.825 6028.247886 1569.660819 6104.449869 5870.071723 1443.504765 5376.243676 2622.243209 5387.920441 8381.25652 2478.176552 6119.07803 456.3892475
Oxantel pamoate 38950.01825 21301.86286 23603.86766 22444.78381 40891.23294 22056.87595 10956.80289 12735.83844 9877.5914 5629.753716 21481.44907 12249.85201 24640.0705 17134.13797 50422.01057 21142.66256 26104.4387 34767.94183 11500.60046 4613.689792 2428.079431 9784.755493 17843.48881 1673.117335
[(10S,12S,13E,14R,16S,18R)-13-ethylidene-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate 14246.70896 11617.73366 11870.38011 10706.09076 10581.39308 12238.96361 45666.44408 51711.03847 43891.9489 41076.28579 47373.36561 44365.39996 1941.087305 1576.932059 1513.149781 1308.29801 1555.790607 1473.773282 2689.539479 3381.979908 2365.51054 2938.04052 2412.654051 2359.040824
Peonidin-3-glucoside 2498919.583 2535581.719 2559503.393 2582793.229 2441050.229 2464655.657 2322425.564 2398325.378 2339358.173 2322655.206 2538416.217 2362545.555 6223267.989 6014561.357 6045863.403 6113926.412 5764960.064 5882592.863 2013049.209 1926243.356 1972773.773 2051306.683 1996877.183 2095768.622
Glu-Thr 125983.645 130518.7775 133369.2098 129511.2645 131552.6102 134023.0178 140781.9858 142178.7055 138182.7151 135746.4693 145229.8668 140273.6079 4141.791263 4477.695266 2602.949535 3643.937693 2872.270317 3308.013342 4916.325766 1783.546372 4896.180125 5609.305972 6269.944661 6743.907061
5,7-Dihydroxyflavanone 41954.30677 44303.6164 44825.37157 43711.31648 42950.28732 38698.10605 58862.68901 52926.78415 49906.35691 54492.87298 57842.0377 54406.57088 201509.4882 218818.1816 193583.8122 210124.9934 207305.1105 201439.5973 167818.6215 164219.7713 170767.4064 165516.235 170299.6517 181037.726
Nitidine 475.6870687 171.8078938 15.96294809 1621.855047 849.4938606 71.3637265 35.8905581 406.3905596 179.6272452 547.0444798 341.4611659 140.7470455 23755.58557 23499.15748 24740.17236 30025.69322 24770.78846 28238.21078 7155.19943 7809.034114 3566.461452 5700.606627 4211.983946 2573.46546
Ala-Gly 3098.456043 5504.727078 2937.354332 2794.096761 1742.944948 2129.065009 1318.724185 1519.048863 2508.997234 2499.329313 2341.525149 2370.168984 8960.818281 7814.596239 10249.71376 15458.50364 9225.81689 8602.859622 7634.999742 8136.534594 8445.333378 6465.38894 1300.470294 7003.301105
Modafinil 55085.21772 65800.27666 63754.01854 63035.75017 59761.26355 70152.84235 71658.29776 72995.51775 61970.39168 69818.09044 68787.95381 66791.35724 7102.84691 5747.572979 7478.878272 6854.723947 5955.824502 6802.785857 4522.864294 5768.742325 5942.730179 5769.332689 36.87683811 4934.115746
Leu-Gly 17221.72835 10638.60589 19222.4821 11939.13018 18445.06936 17698.31422 16336.9224 19410.1057 17419.81347 17738.90485 16804.67779 18362.79234 918.9221228 200.9451209 277.7933578 8792.453081 5075.422895 23798.76035 2152.954572 3416.788493 19205.91637 2657.621844 1735.423822 6504.757207
Moschamine 17399.04512 19531.75771 17917.42654 20531.43854 17591.44659 19006.89881 19166.72697 1691.668207 18729.72581 18906.10575 20100.23776 20676.09449 4359.462547 5824.269422 2986.967036 8159.709302 2277.487906 7214.911157 1237.333432 2759.339942 779.8765224 2770.202832 1337.427552 3168.896061
Oleandolide 2544.664847 2483.159948 9841.327337 10315.09178 2172.537181 8609.035731 2040.461058 3004.518817 4030.651433 1391.728857 3824.299184 5160.041124 65423.53234 81981.80232 62233.22934 87956.45411 61207.00624 60603.81075 76680.81872 71933.31631 111072.2499 102189.7294 75402.00119 77109.03014
Benfuresate 23101.51501 20206.10327 21321.49926 20874.17493 19236.51637 19755.80387 70281.24175 72839.3685 218358.8743 59278.74344 77055.0712 222203.7123 492588.6068 444439.0578 448302.0194 552382.06 536185.4424 569455.672 32534.74698 33219.93747 38395.07478 9120.584005 34364.60838 35853.69204
Ethenodeoxyadenosine 1562.451442 845.3437245 1468.686331 1975.359506 688.9688668 1167.001872 2415.397094 5756.761447 5361.447919 3572.739638 6173.508014 3629.018989 26079.92884 26001.46592 8558.354513 19441.80313 23887.57002 10813.83803 1743.379077 1325.277436 1326.021138 249.582385 1244.543568 2262.342722
N-butyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 2317.368772 2472.813655 3026.582547 2746.159617 2185.787424 2428.868242 2810.797339 2840.811269 2315.841312 2641.229442 3079.382162 2799.878394 108.6405006 97.39083968 409.5992987 273.1603629 141.7727449 270.175446 15.40998892 229.4638693 116.5002081 94.92549626 272.3202053 46.84663625
6-Prenylnaringenin 4683.408594 3937.531803 3819.115099 4038.652337 3756.334486 3868.537067 1114.881866 1156.436077 1818.793023 1933.733849 2056.626868 2366.101943 1050.252957 2200.132271 1448.133813 2318.432586 2018.835587 1930.258433 578.8304193 171.9130658 500.4636436 376.1665638 469.1847142 238.8716459
Cyhalothrin 1358.823458 1351.468017 1596.182089 2082.179799 2274.477314 2022.063406 662.0994914 862.3157834 1135.371054 1330.631265 1152.162896 620.9018985 56.11817052 89.58769323 154.2218742 74.86037086 83.64780012 200.2782844 124.8054278 228.6828358 77.03022284 64.22767003 119.6672242 101.0609641
Carbadox 106614.09 91923.27251 130743.9707 131001.0908 96643.71107 119866.1734 23901.64151 45945.87251 42802.59445 21182.18191 22443.1258 29055.54888 69.96093995 19302.13092 16550.81899 18368.09819 17808.97883 7.77342285 82.32751965 29.64418978 25.37112851 40.49358106 73.75918363 4565.414799
Hydroxyzine 187138.983 204818.4478 199333.9903 205886.5209 189043.305 196778.6352 208984.4906 197953.2535 199075.0101 198078.1218 230392.6185 203410.6381 10173.50709 10053.1786 1888.114038 11887.45707 8867.799318 10618.0309 7420.854048 5401.596515 6556.840289 7286.878908 617.5873446 3887.255843
Retinol 15301.50118 10783.86536 8544.933629 10209.93579 6971.22319 8604.831507 10543.8419 11387.50898 13493.5678 15958.60664 11949.13618 12193.24798 8978.947206 11558.14142 10350.53163 10345.44207 14537.76091 12660.09102 20814.50942 12077.80823 21626.44703 16988.75037 12748.48299 13617.61666
N,N-Dimethylformamide 10780.95745 20570.19089 7982.17116 9500.142933 9995.263818 10339.11508 7098.582823 8876.102671 6591.93484 10355.42689 10928.3884 1153.963097 995.9099956 4056.297912 1786.271616 1053.402237 1831.88815 1183.524933 833.5893434 1260.412573 1041.081423 9174.953221 947.1245582 566.6778124
alpha-Glyceryl linoleate 165670.3529 92288.04015 89263.32713 15909.92927 104378.1492 123883.0694 44278.80835 35609.96459 21122.25934 36428.81259 48307.58475 13198.51377 221197.3782 30244.83896 58458.99146 32315.22377 163094.0417 35197.74671 55335.57712 67344.00524 68172.21389 133757.1042 24361.21822 65118.61096
Aurasperone D 5150.970293 5269.741909 6281.612053 3387.841618 1867.603017 3491.520938 8121.623114 8963.476467 6278.01345 6902.034533 5733.666069 6159.18457 2674.918484 1647.135562 2200.08231 2491.320551 3138.873823 3461.521115 1220.317516 1300.233654 58.67447705 1379.806639 1250.141584 1497.621056
Isepacin 23167.46372 24714.85167 25012.91918 24426.8484 23133.92941 29623.68836 13048.68047 17676.90761 13266.99512 11487.22871 16566.37204 4867.732609 1084.891995 3092.765971 8317.46276 16757.70604 4924.757266 12119.81145 2044.860739 2787.627988 955.2312711 787.449848 966.2586374 2186.572682
Prochloraz 8441.702945 8479.884159 5851.782717 8508.801646 7472.498377 9995.825524 8482.720898 9335.283277 9730.408309 7158.670701 10056.39814 8849.43663 2521.75902 2678.720108 2452.80325 2151.548034 2453.729728 3064.309745 217.7904205 150.3618721 872.4957084 390.9611683 527.9237605 251.340401
Ser-His 66969.15996 26940.86272 40512.28141 47099.71975 64891.39975 63835.04357 11557.6592 21572.00252 15118.56492 18052.03187 55247.88998 52634.57184 90939.37752 57408.78764 121613.3516 91705.35476 91646.45311 90698.22972 11606.21871 16116.40354 33679.13082 39613.03979 45007.8201 3198.921806
2-Methyl-4-propyl-1,3-oxathiane 2896.033255 5473.90886 1938.068449 3234.029021 2199.216511 680.5649805 5411.104726 1318.681979 5162.151954 2929.412128 2853.643118 3276.112326 5631.663564 3518.53263 4307.869173 3223.974256 5541.030853 3785.373034 3773.020083 2987.637997 2972.618993 5333.030656 5131.437332 4567.267373
Prolylglutamic acid 613.9868959 215.4305366 617.838618 654.5948812 496.6061815 271.9383547 386.0449461 770.4214442 612.7047527 123.3544155 347.0277516 726.1597705 26999.7597 28432.19596 25115.15623 18486.87381 31583.34375 20258.04873 29936.5584 28417.06723 30068.65256 28701.17427 27320.22752 28764.80428
Naringenin 25205.39427 25137.90818 27628.06626 30167.71133 27669.06171 27417.85011 24312.4518 24926.6789 42073.87805 24687.39586 23619.75623 22114.23426 212.761119 36.88441733 20.69133834 384.4766666 285.1801183 518.8583697 183.0725613 519.7611018 226.2859826 341.9704165 411.9151788 832.2331256
N-Dimethylaminoprostaglandin F2alpha 6394.712823 7066.131107 6954.276147 7327.936822 6483.35881 6494.738324 4016.946236 3854.185176 3560.535863 3613.642444 4480.823521 4013.953664 137.7424779 79.41918561 21.12204392 31.23505312 68.48671314 106.3792896 13309.15479 11957.86509 12284.09047 12857.69418 12548.35836 12335.95373
Hydramethylnon 178156.623 156836.0385 179141.8029 158654.6861 158118.2112 167697.1153 257205.1201 163878.5659 159676.8873 168227.0848 169898.8162 270248.6316 21017.77929 19522.60488 20407.54435 20653.53026 19828.36113 21342.30191 6916.714766 6817.53387 2725.986967 6789.547185 6371.205779 223.7637447
Isorhamnetin 3-galactoside 581.4147404 585.9086099 398.7848423 482.8321706 492.8541037 294.3260099 1087.873453 823.0858384 1103.166765 694.4964933 400.8029411 534.8428748 284.9029029 341.4730355 367.0168249 903.7573793 716.3330092 111.0487233 1990.681755 2159.101389 1827.02247 1340.114608 1443.672304 3172.005009
Catalposide 279.2332567 150.7059112 246.6277288 417.0564634 205.1595508 205.8504062 136.9424689 150.4217704 185.0894548 159.4229253 28.47515868 66.31691293 2884.744458 1947.686498 3040.206534 3898.245343 2884.806759 3046.456161 2277.772221 1049.830728 2754.17396 2127.881427 1808.289911 2619.350633
Echothiophate 9586.299491 12725.22595 9997.093895 8703.25576 7787.61895 7240.924189 16537.82258 14103.89322 14112.47902 15136.36193 17446.17073 15764.2639 129.1116652 41.14464094 174.7293488 1006.724616 861.1479083 105.1826277 1839.727119 295.2626943 154.3241692 1452.666558 2053.996961 1253.176613
Tyr-Gly 4.261616897 118.3100488 63.29279483 64.13402664 32.59432394 97.03935705 88.06043215 9.292604014 16.78024498 86.87915899 38.81395777 125.3107489 152.153803 489.3575249 487.2515039 543.9040601 92.18785317 124.6661203 6493.180685 6300.720589 7405.705611 6690.888511 6575.73181 7357.305452
4'-Cyano[1,1'-biphenyl]-4-yl 4-ethylcyclohexanecarboxylate 14905.71043 13734.16853 13080.33462 13941.7431 12764.02022 13372.47434 13380.91467 16347.97174 14181.06996 10010.04289 13953.54206 13785.76041 5715.007703 8469.03638 8617.766398 5101.457711 7762.950959 7926.185026 4369.291143 4738.642417 4490.656222 4815.044072 4918.362975 4890.821327
2-Hexenal 431.875841 82.08331102 379.5605016 260.6899657 399.6330029 467.6793879 569.1582457 316.2683002 520.5208683 431.9927142 914.6956814 597.1325635 10003.60991 9687.401341 9490.135633 10679.28334 10227.65207 9364.52475 26748.06145 24449.23062 28262.89829 27686.70123 26347.22868 26883.93229
5-Fluoro-4-hydroxypyrimidine 3257.158694 1513.218494 1300.526493 2888.310924 1600.891183 2162.210782 2201.612646 1035.102949 2824.777169 1870.304996 1808.482553 2357.445324 2080.252035 2235.018385 2062.412376 1014.577092 2890.22363 2600.828767 2379.235345 2477.051175 2537.294504 2638.339432 2328.517365 2965.540633
Fluocinolone acetonide 55896.28297 59468.52533 54324.85821 63314.78111 64883.5792 69062.85203 118346.1134 117646.7243 125358.2322 101039.6084 107697.6159 126440.5518 56706.89468 49469.07196 45434.73709 44525.30732 48625.41096 55955.90385 27663.74228 28571.28477 39360.29933 31159.54763 18288.72198 28972.69591
Dimethyl sulfoxide 2560772.286 2568270.619 2839827.552 2626485.981 2616374.309 2486594.66 2168393.44 2274196.138 2236399.689 2321123.873 2217578.094 2290733.616 2377414.92 2550347.93 2428386.024 2365535.705 2172483.054 2308161.859 2504143.244 2774452.735 2492503.086 2457223.905 2587064.17 2512053.777
5-Hydroxymethyl-2-furancarboxaldehyde 87029.66702 88188.42964 79011.81373 165360.7507 93425.14177 81524.13498 75872.22106 61476.80774 59007.68892 55585.60659 69180.24342 60002.54359 38046.02816 38397.35982 37066.60199 40750.90195 162240.2109 42829.29658 42619.12843 44883.19743 43058.92521 52177.84076 57663.59472 48690.90374
Phosphocreatine 59864.29517 60333.61943 59055.16604 87225.10232 58055.66771 56323.05915 96634.37951 88817.08635 94460.02511 117229.6409 85804.13077 87792.97356 12875.7313 29296.54735 7067.234422 9984.484771 14448.12875 8999.771983 18418.04281 18139.12355 18664.93092 41095.01651 18647.45404 20503.19694
Alpha-L-Fucose 702.190652 526.8377433 449.7643177 323.3527548 485.929056 735.754241 586.0770101 704.5663106 476.5688746 380.2774895 532.9176529 233.1233159 24006.53871 23650.10143 21848.25269 24806.37835 22314.92519 21644.34842 32044.88508 29512.68229 30551.43932 28676.7997 27041.76907 31993.74796
Apraclonidine 71775.36501 70309.35134 74784.88761 69240.88219 60919.95088 62617.34823 89869.68707 88659.0518 108220.7867 100954.1475 98093.67951 103316.6271 9256.208519 7332.920681 7915.28131 8112.754256 2498.283534 4475.339035 1437.281518 579.5218896 518.4432473 1814.55746 1315.449283 2806.624481
e-64 1500.761579 892.3939136 1251.22792 1091.512878 38.73221439 993.5253719 740.0248797 440.4878046 337.5519058 727.9768043 349.1318984 569.873421 21052.87923 21907.28577 20497.63485 22619.66708 22619.60752 23068.52841 16115.62567 14938.74737 17168.73828 15386.94937 16452.93589 18136.15552
7-Hydroxyflavone 36164.54641 46964.06323 52817.8469 50606.73281 48170.8301 47287.55876 39485.13003 41665.80076 24969.49232 40017.20046 41179.19023 39558.4005 1163.309095 86.22718173 470.0980619 1456.239779 29.80710324 265.2829452 1573.265946 1291.21309 2251.679063 28.5296204 188.2101118 392.0167682
3,5-Dihydroxyflavone 15772.17023 27221.49889 30605.01594 32081.61601 28181.4726 26989.78098 22356.89157 21383.78847 19723.01961 19080.6735 20944.40093 20803.3697 5.507480138 3866.14918 3537.830852 4074.786594 5200.07411 5493.867689 1902.581412 1675.744769 2121.27916 2713.756746 587.717918 2145.340404
Lys-Ser 14578.57238 13208.41451 14118.08108 14181.68506 14637.35336 16143.99763 16446.26528 19971.94779 15821.61799 16482.46244 19111.65256 17560.38139 45467.88077 37855.38746 45924.23272 43747.31167 41491.56654 39825.34472 38640.64207 33252.73316 38225.74514 39015.26551 37069.09548 38057.18826
Ser-Leu 8565.238088 11440.24284 8708.886861 9396.283059 9122.299221 7019.411759 6418.761344 6455.537029 5846.290597 5211.70252 5291.188281 9327.502743 255.349246 297.9661899 131.3067102 330.2908915 392.7950873 208.4875358 237.5870623 151.2909569 186.7109862 83.25656824 196.9605854 54.23572548
N-trans-p-Coumaroyloctopamine 675.458537 30.25316452 39.61413112 33.4927154 26.80442105 34.64102665 879.490011 9.951290351 589.6876193 28.11163463 21.76856694 11.86508511 23730.91038 22166.10689 21147.64905 22325.4734 21373.48532 21251.5559 5202.585576 3404.735086 5933.509643 3075.881995 6467.795597 6193.058259
N-trans-Feruloyloctopamine 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 1548.813601 833.737685 8993.347889 5445.827676 1379.55257 2364.909559 16677.60204 34062.0096 38428.89149 36882.91287 1734.76058 36932.32323
Moupinamide 322442.8788 321937.8343 301170.668 342267.6367 287646.7627 337615.7303 207754.5503 210504.8631 180003.9939 196005.3401 235968.5658 218022.6103 163396.8447 142449.7135 142117.6031 155760.1271 129029.0516 138586.949 78229.66424 73224.08892 83536.2536 78190.12733 77463.8317 77630.26218
Delphinidin 3-(acetylglucoside) 929455.7751 960599.2194 1005431.414 1018586.472 1012519.047 985233.6696 1023150.634 1061589.039 1096797.229 983021.9321 1108131.514 1103944.888 151378.1285 137253.1696 148485.9583 151870.5715 134563.5146 155448.4423 25865.13887 23931.10048 24724.83522 25533.29445 25058.53576 23538.65475
Heterodendrin 1274.937093 2383.574344 1987.094485 2614.828532 1242.835817 2023.712607 1189.335197 1158.979871 1569.830621 1114.622485 1172.602504 1666.00915 30653.86469 30304.48403 28102.16301 31699.78393 28775.62602 28758.68927 7058.491045 5751.299426 6653.630012 5998.816483 6184.249551 6380.536499
Labriformin 7552.245375 8632.009874 9168.099687 8785.475014 8332.936162 9041.398596 9529.919736 10718.56251 8771.23257 9961.149319 10557.79963 11659.73096 709.9554129 471.9104315 840.3413482 176.7755134 183.0956471 171.2217317 149.7719309 324.2480977 1003.585787 463.2971614 348.956517 4516.383433
Pinotin A 7529.686111 4715.72032 8790.282712 9946.760594 8244.440022 10157.30652 2012.359803 6574.387862 7545.107221 9309.356673 9450.780707 5739.289022 24.53889194 8.665263356 26.99277707 829.1543683 1082.955242 452.5421145 309.2130144 537.7055404 625.0399037 7.110707573 23.9253837 444.8888602
Piperacillin 31413.04516 33579.85976 34720.20451 34940.47526 31857.17655 31898.07365 36386.58974 38852.33079 34820.84316 38021.91689 45297.77995 34634.09645 29380.60928 32012.89234 29756.82927 28288.07574 26974.07524 29661.73494 3806.880093 11139.61688 9321.355143 10626.16177 5052.894394 9109.600501
Pivalanilide 69677.64594 72425.32722 69946.45212 74298.12461 69566.09257 69989.1584 67038.18144 65068.07852 67635.24683 66506.57548 70184.88781 69743.88278 69335.32377 70002.08202 70524.87936 73930.70416 67110.77052 49462.52435 68787.70264 70921.27355 66921.59478 59399.8818 65432.8918 68356.38455
(1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene 56939.44022 78647.47702 56864.17162 71547.25402 79565.85509 251306.5949 26418.18687 154232.8065 161775.8083 84751.87594 194316.792 122547.5523 7204.389945 9627.607221 13199.39083 6654.751485 167.2536012 5959.446026 139.1432513 121.9467749 3590.96604 2947.846142 137.9304312 5344.07429
3-(2-Methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one 890.2387639 1972.097425 1616.32008 1263.566047 1503.762631 1871.716846 1601.02164 1461.298517 2277.66171 1992.97042 2669.713 1528.98403 24028.02963 19150.91309 18452.70169 21316.77479 28403.88282 21591.05478 17886.81491 16385.92697 18261.45428 18531.47727 17623.17195 17270.00695
9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione 16092.40181 16271.55529 17033.63523 17320.00145 15311.81141 15999.69853 8431.813321 9110.363772 7296.988618 9241.259408 9296.916715 10104.98911 3126.071467 3154.625376 5970.164949 6880.763703 4756.662717 3722.787504 6942.89561 3464.370471 1947.952802 2672.358057 2086.142716 7536.75784
Nimodipine 11141.16085 7609.357287 7153.522782 10776.01686 7835.437662 10573.15917 38373.08159 40359.97984 32239.97674 37369.29481 25905.9706 40361.54798 1306.600009 887.0019793 2624.515715 2939.404019 2515.874423 2359.899042 584.2572586 744.0687276 617.5936228 614.6054011 432.9505887 607.7626982
Pencycuron 9831.783983 9448.707615 10198.49687 4499.542541 9037.379267 9372.681253 5795.795158 12649.05157 11460.71983 12080.53407 12702.49376 12270.55667 30126.95095 32332.00289 31364.71 31596.13195 27702.42283 30659.01139 72418.13821 71175.57424 68996.45582 72832.77068 67803.95608 73811.03971
(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol 237476.6643 238778.6737 256553.7696 261968.3308 243878.7198 242830.7893 105290.6542 101424.9665 95314.55251 99223.49041 108544.0147 99564.16977 206.3145487 9030.281702 225.2312961 13048.28264 6838.852311 148.5940112 401.1243887 511.4007852 214.6022353 244.3396786 429.0096733 208.8503248
cis-1,2-Dihydro-3-ethylcatechol 120246.2049 119996.2784 108188.3044 108528.478 111603.1595 104228.394 144398.9479 139817.1976 150176.3675 158988.0318 139026.7852 162448.5396 139965.4034 128853.3321 130098.5044 126110.3215 138792.8357 143234.8285 181419.7623 187976.2989 202790.9494 192884.6028 195277.4446 212206.9606
Cycloheximide 673915.8362 732740.7728 752135.1016 777918.6133 692802.8167 718826.6059 337132.6767 342258.6869 312506.7098 330531.4191 374218.3547 334595.5688 4009011.142 3816887.501 3724366.299 3967258.371 3623296.068 3778819.062 2708848.442 2403452.337 2740547.563 2558585.62 2449253.154 2654805.118
Strophanthidin 83.30331316 12.1097692 404.1081315 380.5535572 150.6684481 312.0311082 409.1116644 500.0172368 467.1874303 411.063015 200.112343 317.2105905 2318.71836 2726.010337 2205.464254 1335.025502 2233.242614 2228.718812 15078.97682 15414.626 12846.67288 12069.89862 11386.58558 17735.40094
Uracil 12451.73542 11949.92265 11948.51698 12175.88015 11490.1175 11710.12791 1189.734289 2206.679278 2592.907653 3849.546395 2320.766654 4923.679113 38243.19838 38163.51108 35053.6527 35946.97717 35120.00559 33279.54809 38182.76017 39727.28983 37032.09095 41795.96608 35505.17792 38135.65158
Quinidine sulfate dihydrate 10409.67192 10390.21644 10706.04348 11233.42162 8598.580968 9955.679776 5158.994358 6462.563034 4539.569929 5724.428785 5911.052758 5256.397931 8295.918942 5244.870639 4962.067259 7087.743194 7569.181713 4984.005251 9260.602876 4991.961406 7955.092854 8061.368158 9097.899599 8229.34599
Glycyl-L-tyrosine 33495.56044 50446.97129 43147.72642 422.490594 47244.68307 49844.08223 96804.54569 110552.6731 80295.12509 99508.80421 89074.14039 59184.7916 216907.4275 216697.6685 206892.2999 236262.4144 213350.008 293860.8511 148860.0644 139276.6378 153358.8916 150139.4713 147560.3966 159889.7794
Lofemizole 1657.864697 1086.843933 1708.087894 2430.007747 1911.362839 1009.433217 726.0270898 890.2407491 706.7517019 831.8243469 1140.162927 1336.889822 568.1603373 760.8180963 1252.951909 2712.619256 1683.23333 2533.005154 8522.825403 8185.179411 8000.400019 8569.285958 3716.055171 11419.92265
5-Bromo-5'-hexyl-2,2'-bithiophene 4833.336735 3961.490501 3790.271411 3646.307586 3549.336484 3945.03831 1860.373772 4194.715663 4008.621198 2430.953418 4072.56677 3067.188766 2508.016333 2006.35546 2833.471924 2707.209458 1962.882828 3447.38846 4663.758401 4246.834124 3941.32172 3875.530439 3909.042974 3537.038724
5-Bromo-DL-tryptophan 65779.70026 63070.56489 64373.35813 64937.58667 61418.0431 62402.84941 57246.56997 61854.06483 60664.18057 60783.98947 55707.84952 56156.47563 23067.42465 20452.36468 19678.9641 19437.57222 17087.18682 17695.65333 14969.40754 14507.32845 16323.03775 17509.53608 15340.95109 17358.98013
Traumatin 86.04710181 2740.459063 60.85955989 10160.33819 3484.882537 88.82137883 6945.166739 79.15825896 6558.036131 14514.22383 10204.05752 42.35517084 102443.0709 115127.0574 92301.67985 119831.9386 105333.3161 114184.1919 94363.65999 84713.15653 84118.10731 81268.05252 81757.43705 89176.35624
Morin hydrate 154978.5716 149708.8229 153804.3319 148456.7492 144635.2956 149486.9151 22939.69848 27480.32975 48204.98104 26783.73912 23969.51441 26704.7228 180591.3836 141143.8503 204818.0437 131842.0005 139238.2323 125419.5788 224439.907 211748.7794 222954.8154 220426.4995 205136.1854 232918.5789
2'-Deoxyadenosine-5'-monophosphate 88732.56579 84756.51005 93560.78039 105368.8998 81006.00406 108805.5126 75994.5117 76247.02488 70635.14108 76092.37091 93209.61225 79148.04539 27238.23002 28007.241 24596.32349 29971.58518 26638.44674 32295.12573 11303.98473 10394.52923 14745.30894 12656.86483 12129.90267 11923.73103
Nizoral 274.3634337 1319.3574 1547.445368 1631.913529 1366.356404 1169.605586 13394.49411 12019.27696 10853.31597 11045.0907 14316.80266 13417.4062 77.99776121 602.8407034 196.366811 64.41692099 412.1134067 365.0364763 199.6180614 90.98520187 105.7644744 124.4302212 115.8818965 204.8572144
Mitoxantrone 120962.9691 90314.87702 88873.76255 92439.65498 84401.41378 85812.30091 285927.6914 288668.0085 279799.513 322307.1508 302931.0597 299667.5767 15662.7927 21488.98978 11180.02043 28171.88154 26396.86656 24612.23358 3594.20271 1812.141682 1106.192522 3990.308321 5315.481899 2738.168754
H-Leu-Arg-Arg-Ala-Ser-Leu-Gly-OH 27.74591399 910.4611973 1004.411422 1124.424245 1219.733196 1103.967752 2110.86472 2254.436657 1539.007618 1408.102752 1440.776855 1374.41821 5305.870742 5628.979839 4902.194242 6345.095992 5264.260536 5920.216589 7165.053162 5988.141548 6154.05071 6019.698519 5704.097367 5477.871721
Sulfameter 51759.77201 56659.20487 36322.82181 60014.49783 40758.60735 55538.25279 58082.90085 30192.2511 47853.41737 30730.05162 43238.83736 5054.047902 1331.946688 2173.725764 1679.172965 697.0645669 1612.683186 1620.239481 1412.484638 1034.000439 366.6138766 120.1959515 1122.135165 1262.442524
1-Ethyl-3-methylimidazolium 12962.91249 13486.59508 13461.051 16789.11179 12713.68472 12986.70688 21123.73646 19988.03856 17212.47271 18367.70841 20523.28187 26652.04174 4308.157357 3724.858882 3163.860448 3497.069103 3670.209436 2831.847533 7308.809724 5037.650988 5693.87275 4855.534497 2996.793361 3311.250441
beta-Citraurin 2085.398696 1492.896669 1382.24328 1319.073259 1002.309579 1234.430678 1588.007156 2418.420308 1469.372755 4118.336221 3433.457889 3147.424051 17499.19389 17131.01929 15633.57222 17370.29025 16311.75222 14156.25521 17346.09817 13904.12936 15610.3959 14616.71569 13972.60911 14464.70735
Benzoic acid 59257.24693 51709.08834 49021.24098 52379.82665 49820.36606 48611.05274 57276.14578 55906.97059 60805.59281 54697.50534 58833.85436 54914.84441 21278.5678 21574.92287 22047.83598 21287.30913 20891.95538 23717.61251 4140.867994 3007.72086 7399.93469 6837.592669 6303.769957 3170.983858
Pyridoxine 13344.25862 12582.6132 11984.60023 13515.65804 11648.68118 13060.47017 13775.57059 12229.2806 12432.0062 11764.33567 13659.39637 10462.29256 17744.3746 17612.76687 16249.94083 15130.81898 18036.81255 15442.35027 7366.616123 7236.072062 7227.482969 4740.167186 6825.580418 9714.799813
(2R,4R)-2-phenyl-1,3-thiazolidine-4-carboxylic acid 360673.3074 349199.6867 319773.8142 243534.7852 350873.7578 343723.1052 327730.9054 373793.0254 501111.0239 493379.1125 182887.2544 500827.3053 1293640.749 1260020.808 1194448.306 1379035.581 1698363.315 1068129.602 718876.9135 676101.4038 611509.2264 717066.9505 458284.7614 453711.6648
5-Quinoxalin-6-ylmethylene-thiazolidine-2,4-dione 477.3825707 360.7831588 702.2656056 669.5027717 1646.007195 675.4953386 5754.210896 4449.390342 5171.347325 5270.303791 6824.210425 6516.529017 1009.765252 1774.079851 1333.283745 1579.881348 164.3991664 1918.982238 346.3525104 66.52334314 853.7295534 187.0479298 72.20790673 502.0065016
Vitexin 2''-O-rhamnoside 7089.210682 7281.935927 7910.434251 7472.858779 376.751314 6962.480349 5554.008446 6438.490915 238.5866068 6081.200735 4219.077301 217.2491578 49938.36525 1215.604212 50726.91621 52505.67981 50784.85393 49307.33567 21363.15078 19825.7236 22359.39276 19814.37301 20020.97264 21253.20206
Triflumuron 250.8394589 207.9866939 227.4567572 109.2318775 185.8437223 273.8510301 236.3931317 323.0816409 328.2157511 304.1006868 355.2190765 409.2827819 1814.837847 2383.501214 2441.418857 2520.194521 1931.591505 452.0554275 2946.494364 2150.363219 1339.858807 1723.113598 1938.27894 2224.142752
3-(Methylthio)propionic acid 14770.20225 15424.45171 14701.1824 15073.1333 17007.34452 14134.41295 8770.269488 9413.674442 8673.604854 8720.470527 9249.691138 9267.702298 7121.279867 7457.040274 7462.075745 7847.774196 19731.15412 7513.131291 5718.598798 5337.696323 4803.043163 4790.878461 6673.645983 5139.155558
Oxprenolol 6878.740122 7187.61444 7256.853876 5264.54575 8070.338493 7631.477324 2390.69074 1130.110087 258.7331039 2237.173326 796.5052891 815.2123526 71466.12674 68556.60066 66086.5751 71036.26389 68014.20351 67214.27508 53951.70417 49300.94211 53872.1769 51662.55772 58195.33597 51929.00336
Ammeline 68.32156331 47.4320915 75.24396703 62.74709225 45.54118689 45.54077891 115.2107622 68.08640632 84.74315006 66.43001447 5.232309227 116.579423 124.569895 87.3290744 6.399516113 145.6726467 99.75653513 77.13528023 199.7305568 259.8410927 275.8045862 236.8593419 237.8651392 326.5624009
Imidazoleacetic acid 16622.93227 24184.19345 15481.25782 23974.97351 20777.34883 13903.67887 10025.10875 17405.18889 17061.38386 15916.51053 13099.48399 14309.11716 7613.651365 4092.441681 7013.842445 5284.424726 2993.411394 7923.766693 1087.057443 871.339502 528.7976297 814.8624887 402.5416263 265.1353867
4-Propylphenol 1276.154757 293.7780114 114.2587459 36.08188381 18.04087514 77.59502601 227.4509806 510.2823212 185.1624942 46.94545402 1006.185626 71.45234817 10865.10776 20174.94376 11357.14372 12188.38229 12333.78495 11280.31701 19252.32972 9558.500905 17009.0834 9390.149015 9526.531913 17289.67246
4'-Isopropylacetophenone 67653.5277 73723.00834 63006.33885 69243.27281 56341.69339 54329.37707 49044.52086 32689.87545 64527.11416 55817.0455 119014.2638 76716.98741 120774.252 96256.84693 92441.39173 71196.86454 122419.8007 144604.4649 137352.5765 138409.9225 118644.1695 127106.3221 115489.1564 88858.73523
Altretamine 552.9746403 41.42056629 184.6403509 531.5658863 28.68766452 52.15940582 128.5582169 864.9815264 11.35245797 1456.381231 52.1600307 1318.741177 18653.84592 19410.12398 19502.75749 19486.34738 19237.02921 18669.01758 84914.16617 72416.80838 80777.4458 79610.48841 77448.14835 79664.69004
2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-,(3R)- 6112.721069 6227.0812 5417.593031 5858.731661 5637.532575 5400.929522 6704.398399 7169.162093 5884.860954 6616.933027 7125.658966 6808.699383 440.2296206 152.8534216 9.56100863 44.37291335 88.50019083 107.4971072 75.1391732 105.0499792 72.93353915 148.7738466 97.4486982 68.76531262
DL-2-Aminooctanoic acid 8097.918199 5732.461534 6830.860189 6200.61542 8915.067286 9124.750429 8228.086396 6952.327262 4818.665653 6636.03571 7234.227184 5131.636928 56938.0473 49054.3247 50366.06669 52427.95872 49855.88235 46267.02262 37436.89868 33585.87454 40036.24092 35541.85857 34426.11472 37306.65743
C.I. Pigment Violet 1 474884.3228 460842.9289 664800.3607 705480.8626 452059.632 663483.1105 1005775.08 987041.4553 944442.7084 1036862.97 1085638.66 1058092.146 2836.844472 55807.39001 54572.15508 55420.21878 52052.01549 53771.87211 28325.48143 242.2602828 27733.2618 295.7477948 69.24675638 26622.39612
Samaderin A 885365.2071 930044.0567 895058.3638 945425.4665 892968.5387 890673.3995 887740.7371 905837.8944 889239.5268 896666.4435 937204.6984 920769.14 407281.5902 393901.8286 392277.6805 405457.5078 384771.0341 391184.4648 214589.8574 198015.8777 213698.573 205088.6922 205902.2879 225185.0433
N-(13-Methyltetradecyl)acetamide 4495.365887 4239.608126 4322.870799 5133.624334 4084.944009 4240.906033 2741.534832 2561.243353 2613.158732 2538.430403 2671.911725 2793.298321 1369.763923 1364.116227 1341.002795 1435.89033 1371.181477 878.8350763 473.0183492 822.8363287 919.210764 833.1215637 709.6479655 1327.375075
2',3'-Dihydro-phytomenadione 6084.9383 6426.388027 6519.326669 6372.731273 6259.352674 6294.796296 6769.747455 6470.807298 7612.191027 6898.643261 6959.025788 7233.303402 6885.746604 7417.645047 7049.444775 7297.993912 6976.231917 6335.018735 6926.30989 7098.457574 6915.598397 7049.20443 6450.991193 7300.095685
Pro-ala 8876.580783 8596.244161 9501.945918 10488.61203 8261.560896 9687.229077 4476.371035 4089.307094 5390.862491 5323.861089 4197.84173 3108.425449 7364.464788 7372.517448 5841.395666 20792.50379 7379.824691 5543.270498 4612.439842 6313.098366 6040.206289 4535.390194 1862.21057 4626.65541
3,4,5-Trimethoxyphenol 22177.48205 22184.60382 22075.91284 21947.73602 21233.92789 21530.44158 97555.2248 100466.0116 95930.22582 94779.87711 110296.1648 108690.6296 5434.858992 203.2897211 213.8925179 5921.321315 4375.552429 5687.628742 1024.475702 104.4998753 169.4420297 248.7603337 1538.1115 42.71747537
L-Quebrachitol 134091.6743 129420.6966 158846.1438 130788.7883 132036.1221 138257.0507 870735.0669 1149529.518 799251.465 940697.7774 878365.2054 1133767.698 297479.4484 317808.4154 290678.9619 386286.4689 331104.9362 303375.5582 43634.6697 41036.49523 35722.91255 38956.06408 34409.0927 42798.64211
Nilotinib 17261.29402 17438.5228 18582.57365 18271.48046 16803.97934 16079.38386 24621.41529 24348.33989 21768.87688 23860.62119 24855.57768 24103.41855 1065.90105 1644.624508 5258.134701 2816.942273 3461.393517 4178.206464 210.4038793 1259.197584 480.699307 1626.048016 1595.744896 80.46276727
His-His-His 73609.90406 68421.06797 73005.91335 79156.72604 53296.63975 64042.95105 16433.93317 16811.85306 11084.28834 15172.71194 18929.78528 14651.45339 6575.986498 3170.413004 1845.675044 8719.704584 7714.858186 6870.540438 3692.374204 1762.024778 4149.854461 4044.541327 9359.998607 6208.073588
21-Deoxycortisol 50692.00483 48024.41978 61865.54045 46904.49202 60554.50782 47997.96293 38635.73346 34203.73924 50100.47344 36787.55774 159844.756 141923.6986 64566.43887 61845.44286 69007.8632 55663.72152 43597.76081 64263.44865 168861.8767 41733.7273 219243.5183 50937.8168 153295.4599 51402.596
Alternariol 259252.6604 256343.498 266201.0538 270546.449 276801.1211 254254.6474 122716.3318 109156.5309 114530.2647 124323.3868 122611.9943 120088.5452 64651.17818 65440.50806 65682.51181 68355.45629 67061.04385 64549.31189 20398.05421 18684.47422 19863.69328 18955.24752 22756.07073 20363.48772
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone 22700.60021 34046.70356 24877.13322 19660.24109 22904.84579 20527.05474 2387.919735 16345.94207 6045.511748 16789.24614 20311.18846 20587.82869 25477.55012 22227.87346 27542.40586 19895.99976 7455.086025 23888.30551 20494.06482 30962.56895 14139.44809 21191.87823 18657.97543 35196.59838
Torachrysone 8-O-Glucoside 178285.4962 183807.8742 178645.5568 183970.0058 171210.5168 181640.9391 821885.618 854334.4155 809014.6622 797829.9239 955285.4997 928963.7084 1482.040382 1880.509233 3539.337497 1055.719872 2536.302675 3073.189185 75.17323884 1439.118622 1714.112928 1753.404865 2137.41864 2403.408607
Ile-Ser 6111.995976 6831.035626 6685.943949 6870.813568 5880.29452 7642.028575 6153.887117 6163.601219 4648.913257 3754.297712 7505.882217 9299.271878 6042.947678 331.919217 5356.393413 7098.292443 5465.752938 4291.590184 1313.276606 2736.668052 2596.470371 2859.256428 2185.369847 2578.433977
Colchicine 4295.606297 492.7138825 1494.188913 1214.227808 324.7358078 52.19006721 3062.811451 2863.724987 2792.133157 2893.27097 948.7051387 110.1791024 3939.092358 5201.489815 7314.772173 2404.056967 6433.056291 7891.575143 3447.665772 2228.342281 7680.29636 531.5164919 2464.174615 7765.202411
Tolbutamide 10525.90205 10187.89805 6132.541386 11232.12529 10728.7967 10297.61359 14589.581 12246.70911 10840.34162 13035.85356 17361.02399 14509.491 2991.501421 7896.32673 5444.391124 5542.199226 7678.814275 3294.554617 4974.811645 4672.224004 3725.606321 1554.892321 3851.421697 2797.118381
Chlortetracycline hydrochloride 1693.432846 1521.276596 2141.314141 462.4162101 1397.607986 840.9379228 2100.013952 2865.923752 1080.330066 2885.543525 2914.121144 1314.92459 28.36645028 302.4255652 381.5249512 210.8721367 279.1625049 117.902693 171.6999102 134.560692 199.0775564 69.6406502 157.2102221 38.42242536
Acetic acid 8624.470871 8972.219362 4303.934643 3888.991113 47335.60932 1936.422252 4470.834825 21616.79178 39469.32522 35249.19162 38678.8524 27445.83152 56130.06643 35092.93689 44485.34561 8894.752501 35436.24814 45619.26327 42092.5525 16232.89597 47345.15089 44976.72426 43245.85102 45783.90783
Ethanol 51264.67345 53366.69612 54153.8364 55989.75565 54187.26787 53236.22983 92966.93588 89949.07347 80964.00019 80066.70152 89466.31529 84021.70871 26672.13189 26704.71358 25201.1348 26861.48254 24421.93533 25941.19662 27059.48229 25978.54898 26855.47849 27078.02544 25439.9872 27370.29583
Cycloprothrin 6081.613433 8665.586044 7607.322897 5358.811192 3587.749881 6398.67789 8105.947485 6344.314431 198.6637282 1245.71547 778.5696718 1194.777718 86288.99222 86038.45972 83883.49686 83920.27747 84189.09721 82686.17909 106392.6769 102608.675 106647.1544 107076.0052 107452.5537 108088.888
Solanocapsine 714.5020508 2480.945646 3785.74611 2809.916204 2449.425671 3822.817879 1227.549117 910.2575545 1277.202995 1803.75724 1771.465249 726.5005446 4574.369619 5144.364358 5780.967905 5212.320857 7476.211755 6846.72285 4532.950966 2348.002691 4628.55914 3620.512288 2042.730352 4193.367097
Methylisoeugenol 44002.46019 43933.11695 44163.29832 53923.63398 44627.71621 42878.49406 47625.55441 46537.99484 46030.6604 44240.11003 47710.58497 45758.98937 520.880869 759.7694878 1400.648764 898.3580472 740.6100965 1015.931514 820.6355781 1799.539316 2611.082555 2177.383473 619.4668923 2207.605551
Hygromycin A 6860.452447 8769.888991 8333.98089 8557.178815 7800.298376 9652.907347 19850.87183 21400.91423 19280.09972 18191.69299 20719.81814 23085.50474 207.3857118 431.4616277 694.3190887 281.1084961 162.2683894 350.2803867 46.3398929 149.0055991 110.557915 654.0687751 46.54792194 64.36110891
Usaf K-1357 5384.25541 21561.22101 15898.39136 17619.22047 25128.74934 10540.92604 17330.59 25370.56183 23713.47826 17707.72659 31712.07993 15562.39062 2560.42465 3014.708888 1066.370189 1030.533499 3665.25253 4565.488877 2759.566664 1783.011525 2763.227733 2080.26843 2155.315081 2599.376674
Phenylpropiolic acid 9152.110947 3996.567349 3767.123567 9373.464826 2648.568733 1308.55855 10764.53308 11213.14159 10408.48533 9511.582046 10709.68949 1860.996889 99653.63916 102092.1787 94633.04235 98856.04161 101047.7224 96574.60429 96298.86847 203716.1798 93785.14134 203554.3444 207464.4176 209832.7526
Clofibrate 33685.80355 35809.54849 33567.1963 35650.0591 31705.30561 31973.29814 29322.91747 29255.78552 29339.61909 27163.0442 34096.27401 33322.21953 1234.863155 1160.240121 414.0847604 953.5175036 71.50540651 593.0514173 559.9213313 272.0854365 947.071018 672.6356358 217.7495935 760.0988566
2-Methoxy-4-[(1e)-3-Methoxyprop-1-En-1-Yl]phenol 40874.25454 40168.68734 44328.16511 45700.93078 41469.6766 42489.05145 20435.46714 18254.99914 17643.9915 20427.24991 22393.75387 16924.84902 37092.55726 40892.88791 37881.61129 39869.10686 37225.03665 38007.10592 3751.448761 2276.118747 6619.700434 3403.769526 2512.3519 914.691343
Nilutamide 10555.92724 9452.405823 9622.857942 9130.204811 9232.167497 9754.705013 2225.362561 2211.634438 2307.801971 2047.205945 1938.880087 2183.243597 73.50139415 343.3626606 751.1884326 12.1552478 599.5000745 617.0018145 267.9714464 63.23137551 391.6831989 363.5594362 207.4936785 330.795685
2-Methoxy-5-nitrophenol 7023.458715 7858.604577 9525.594752 7737.7456 7889.434283 7037.273553 102666.4955 95017.04025 86058.90012 92371.27681 95180.01852 106041.7359 28130.66572 36174.87345 29246.87828 38698.4066 34655.34755 37118.88684 262.8039157 425.603286 1871.513107 284.4771762 646.5201003 1160.404512
gamma-Glutamylcysteine 12343.00907 10833.59449 8625.660305 10812.69536 10049.70515 9242.119867 10570.86172 8599.122137 8491.144509 8116.397158 9745.572425 10596.83417 487273.6877 427609.2007 430317.5397 450561.9073 482369.5127 448583.4118 122965.1807 132664.4629 145704.0867 132206.4617 120481.4595 143220.0477
2,5-Dihydroxycinnamic acid 15.68838722 9.700569453 14.09722009 13.79660695 158.3884122 15.08739085 43.48661735 479.8718705 308.513803 41.91610215 40.03089595 9.794305255 459.0285937 88.0985595 1304.063697 277.1853403 744.0662827 405.7068021 16411.82283 16489.97075 16595.13135 16135.05563 15879.14817 17024.81674
Cyanidin 3-O-beta-D-sambubioside 46647.57547 46660.32252 47146.50262 48612.8104 46538.05443 47232.98343 51578.46684 51788.50889 49883.98965 50722.67681 54015.17664 51941.28989 40368.85315 39154.05552 34928.69242 41573.07599 50034.89012 32297.47311 26242.63296 25962.36286 27898.6194 26495.2914 26494.48109 28451.07904
Bilirubin 149950.8199 145527.2004 154947.4125 166953.4417 140420.9245 143499.0186 104550.3126 93131.16059 87286.15205 89376.92409 101007.417 82823.85089 7317.076829 2613.611613 3083.633819 2619.625921 5556.830529 504.4315385 299.4227849 267.2221444 1219.610989 274.5194933 1257.877124 1523.084006
1,2,3,5-Tetrahydroxybenzene 23962.35227 25682.62096 24609.86727 26093.07808 22823.15889 23754.79674 29047.88061 29807.90996 28225.1971 28785.47962 30740.12796 28560.62748 21439.68621 20432.5497 20225.07642 24139.44151 31030.67646 22788.12928 9831.362666 9247.563798 9708.563925 9331.583039 10986.33911 11166.51044
N-1-Naphthylbenzamide 8277.060015 9620.277272 7313.965579 7728.970014 8721.1168 9487.73512 4251.84454 4445.567151 3362.905981 2841.220561 2581.533715 2837.6882 643.6737314 21.48198089 824.1527973 775.1210561 930.6628494 843.6870756 542.7658806 576.4227841 548.8332357 818.3816606 560.2837787 555.5138482
2',3'-Cyclic AMP 4595.808995 3331.862881 3762.416927 2813.250526 3322.925475 3039.74474 853.3795488 7788.394848 14247.61541 6690.613645 7551.156748 7091.927493 3388.94846 5632.924021 3593.355546 5080.897017 3626.181249 4675.540582 1535.156848 2112.743019 2103.499638 1887.535699 5376.313414 1800.092422
2,5-Dimethyl-3-(methylthio)furan 6730.620804 5528.002476 8856.433982 8808.042684 3423.865231 7087.392758 5189.305678 4029.414666 2566.142407 5583.208188 6328.021625 4170.988136 550.2090811 1287.845263 676.1077297 832.6648427 480.7206135 1286.003701 846.3677185 416.5398141 1112.153785 254.6663165 595.7471979 833.0861219
Isorescinnamine, dihydro- 30507.64107 20933.75722 23557.04383 26279.90153 20208.96957 22052.20385 8915.603373 7950.735941 10279.92954 10513.22696 13727.90361 11526.2354 14125.5788 15700.08848 13892.51181 14779.93746 11324.16342 13442.74898 12642.30424 10773.40671 11341.1601 10723.52426 9467.966563 11489.11665
Berberine sulfate 305.1975182 187.2498766 721.2782302 513.9185431 445.8385757 1313.331729 2333.147762 2836.063914 2605.879682 2546.649293 3729.516628 3721.686585 33262.26096 32796.43048 32903.52435 32528.90439 31976.18014 32128.88564 25598.00294 24189.14721 25047.4697 24833.79303 24850.83847 25033.47982
aureusidin 6-O-beta-glucoside 876.1004154 1127.932794 812.813536 1132.688864 677.1112825 640.6071558 520.7922094 459.1406333 950.5492795 451.5679225 1120.323123 455.7536159 8107.708937 8193.615337 3321.559368 325.4325926 2137.19375 1181.799546 943.5860049 841.0196424 547.3302455 535.5561734 253.8518575 532.7145897
Nuarimol 1522786.528 1536375.525 1537692.43 1578663.093 1550391.576 1528294.656 1465271.845 1452353.764 1378001.68 1417396.76 1462410.523 1431407.312 30367.97814 2195.375352 24282.90268 16441.45088 26151.24263 7037.663042 3903.587885 29427.2111 2254.070176 8024.943358 3634.891061 3181.881859
2,3-Dinor-TXB2 9003.688808 8421.783804 9137.498183 10145.80256 8927.862448 7657.30744 12520.23083 13066.60088 16333.87057 12727.48447 12695.40294 12470.33842 13500.15129 12675.35875 13048.5266 11564.75548 12724.07729 12252.67749 12335.64159 22260.50188 13149.53673 13376.40858 13110.25211 14032.1801
Wogonin 1335.436976 455.8266493 531.6078471 427.3172297 1802.84835 316.6827113 2411.361795 1630.819343 289.3051078 2607.11777 676.8281227 149.5908739 51588.76153 49431.63683 60336.26634 52789.14359 60983.10558 58920.01887 28441.38056 28275.34879 27701.6306 25257.22954 29727.43136 26456.90756
5alpha-Androstan-17beta-ol propionate 25471.04847 25637.4728 25358.365 25386.6698 25628.18614 25166.00023 13312.29558 12813.17347 12228.63077 12116.81604 14191.59012 12380.17372 9739.734133 12833.96986 9084.318139 9852.054912 9664.531087 9979.694073 5453.28769 4941.917816 6328.366895 6441.490561 5116.635245 5580.283127
Phenacemide 69498.95509 72886.99681 70245.95201 75730.70721 68772.21612 70064.04057 30729.9986 30592.85042 26518.0613 28249.23077 31959.61869 28856.7739 95685.96318 95919.32551 80848.02328 96686.45746 96609.48252 89072.46707 35495.06823 33691.37331 39096.03071 32423.4189 36327.75274 34668.90492
Colfosceril palmitate 61.90176262 34.82591514 27.32485286 160.1876339 162.0438337 53.44431689 55.31962184 37.50490608 249.648457 77.95697044 165.2448814 94.81727102 1698.139285 1621.347491 790.2449499 909.0974829 1090.441799 1143.503168 2579.719622 1256.426836 1880.757243 671.5196406 1291.384008 2488.669189
Cytidine-5'-monophosphate 5480.223327 5946.985728 8709.966117 10087.72647 5307.07781 5115.189254 7713.437112 7456.345436 10015.93642 9129.861189 8566.658314 8517.775456 68.00958757 70.59373045 4.59041456 77.23488783 55.70921587 53.25802518 31.37518951 72.15434422 77.85925139 11.27552083 25.00210908 43.94341432
Benzquinamide 868.9956392 891.1237495 71.99626479 16.5918313 817.9852938 669.7729444 670.8363828 463.6752551 338.1540994 731.3270408 66.0719458 431.2659214 28464.7681 22820.6345 20272.3819 22505.03481 21097.35004 22159.82013 20498.30364 20061.20474 19837.79758 15191.06055 17419.45853 15525.1598
Mulberrin 27748.04106 29426.94502 25652.00929 26863.01858 24520.87874 23988.42591 10495.96782 11538.65252 10659.15351 11088.71919 11405.97262 11472.43754 766.7180147 489.6336102 112.3154507 1369.937693 56.94943768 9.491469364 29.42341431 47.45745584 95.86416391 73.08475731 18.3500809 1023.480778
Palmitaldehyde 25939.69344 20089.22579 21185.39228 19834.20929 16993.20426 27293.30942 21958.79613 23523.24313 22128.45034 16301.48621 14374.8609 15237.905 27744.26821 24337.69847 23866.36499 27534.33824 21437.93557 23440.5628 13603.09281 9324.284067 17390.43817 10538.37904 14780.24968 1754.193756
Palmitic amide 5478.973228 5010.103104 5258.206817 4029.126893 3061.941028 6331.379857 7066.369231 7293.623975 7821.877489 5238.026409 2608.469047 3708.942725 4160.265561 6268.99658 4234.871663 3263.804888 3520.653325 3030.045578 3282.087869 2079.378772 5173.912831 6040.253663 4360.239461 4385.981407
Dibutyl disulfide 9694.90237 9853.109397 9296.496621 10180.25677 14126.86934 11972.78542 9250.125491 11163.87311 10904.01498 10707.44353 10904.39247 11488.98592 9442.533791 9256.683884 7332.224463 11897.27906 11945.90931 10610.43364 11193.82824 12423.01951 10352.75578 10805.37755 9311.625221 12744.52056
2-(9h-Carbazol-9-yl)benzoic acid 67704.49547 65126.64529 62289.43459 67998.34717 148855.8368 64669.9503 301910.9722 304607.2392 284191.7018 168989.3734 31405.4844 70190.93199 28810.71729 168.7311757 186.7869918 148.7452255 11756.39075 14413.6075 6655.968382 301.8637376 41.89747645 294.4739628 11400.97147 251.4570429
Fenothiocarb 11223.31762 15054.92123 16478.67174 16285.58589 14775.52506 14538.56618 15232.02562 15236.2771 13859.47738 15279.89761 14845.11074 14812.62111 16167.9915 15421.76465 17814.09738 15223.86716 14090.10111 13389.9549 13581.39979 14192.72451 15194.57791 15349.26627 13649.91262 15338.81482
Aldehyde Reactive Probe (trifluoroacetate salt) 20842.87785 22067.42646 22235.17801 23444.3854 20298.5927 22166.88798 19482.00981 18620.10844 18450.96201 19051.79938 20846.87271 19549.6439 41485.57144 46553.88127 47195.12145 47749.2575 50384.83721 43737.58295 52287.28694 49517.70571 53808.87986 48571.95807 54242.41884 53264.81916
L-Homocystine 50868.21139 55869.21145 66421.66199 67733.32515 68917.10509 57217.013 73528.28438 77010.2627 70079.35602 75822.80843 67277.3626 63036.95379 2954.511482 3513.608034 2543.824934 3586.656297 2673.515702 2893.830928 996.5910143 780.9015607 170.0865561 1081.283464 841.9691389 347.6555443
N-Ethylacetamide 27.36983648 23.24150615 1424.484048 1243.158995 1836.566711 1493.724286 43.08114454 1603.043099 3697.697084 7.339451663 41.74393052 15.2528953 3724.076298 3680.677851 3793.680242 3920.30925 3520.76848 3462.348357 27897.53868 25739.40354 27829.97894 27259.44677 27295.93616 28155.378
3-Carboxypropyltrimethylammonium 37401.15204 39534.31781 37837.19464 40272.68614 37682.90398 36590.50623 35947.23576 38867.66949 35260.63754 36328.48636 38832.7872 36107.50986 275407.6966 253271.6645 278029.1263 265993.493 263654.9384 262706.9365 162038.338 143796.7566 162234.5191 152740.4329 152638.6895 162211.9512
3-Methylglutaconyl-CoA 11781.68536 11653.35323 15183.587 11376.28234 12073.50097 10745.06712 134532.4394 150532.6402 156677.145 166045.1713 147579.2293 205823.5451 83387.65313 99334.66262 123913.6811 99760.684 90018.57234 81837.46521 1562.576633 1735.363607 366.4212665 2256.498089 1382.954418 2090.895815
D-Citramalic acid 447834.3881 305972.7806 26559.62658 1329786.229 1327087.817 1226289.762 542797.9351 298110.7294 255899.8447 475198.4522 228049.342 471122.886 388681.2203 368125.9928 387486.7462 332625.7349 780120.8497 322947.8535 404982.7578 944100.1497 952525.2927 366879.9384 427283.5684 14971.51733
(S)-2-Hydroxy-2-methylsuccinic acid 146154.0784 125331.2908 119739.5479 119040.2854 118364.9453 114550.4375 161164.3724 152280.4432 154596.2357 127640.6539 102701.8207 120731.5824 179912.1071 176352.2804 161138.1786 164880.4725 182918.6422 155526.3484 155628.7527 140862.1955 156768.7431 152917.8583 134364.4545 189125.8949
2-Methyl-3-oxopropanoic acid 41443.5017 43827.93695 43811.42643 41334.36502 42326.28782 42410.59785 26568.1023 22770.69148 25510.76905 15072.31703 25247.56064 18911.22468 19255.32592 1034.469172 19200.90008 20339.5511 18792.73182 19765.16526 7668.930023 17399.27937 8712.308705 8729.688623 8467.012535 8869.662175
4-Hydroxybenzyl alcohol 388.3713962 313.4488676 719.3762492 741.8103034 657.1404141 635.500176 1124.15714 1080.284495 886.0674214 896.5233868 1201.679093 786.8484818 6317.581778 963.6585704 920.4864289 974.9148411 1039.974599 934.8091537 10080.18732 10041.12454 9822.424563 10268.24046 9226.615582 9748.289546
5,7-Dihydroxy-3',4',5'-trimethoxyflavanone 84590.62933 259559.4982 99457.78313 47344.91327 267484.7979 233621.4739 178823.3642 176068.2696 235928.7557 285584.5446 257245.2839 21681.78377 5264.421619 2519.802978 5214.39186 5236.930564 7503.478642 4974.923866 827.5224287 997.7318176 480.2437559 403.0505775 220.5254507 924.5062028
Coronatine 87257.83835 87281.68267 88191.11953 90933.95977 87052.97091 88352.88846 96481.44574 96874.34537 93311.79726 94880.62539 101039.4968 97160.13386 80502.93074 1941.957807 2098.925741 423.1623408 77390.29583 116.3497961 11029.16461 8724.244948 10294.87688 9888.616292 9641.782157 9740.103321
Moricizine sulfoxide 17263.08232 10343.63727 12199.25686 12926.22064 12671.05573 13079.40888 6763.43706 7020.459087 3946.634109 6790.113844 6988.579445 4206.332595 1383.610121 953.4792406 1037.344681 923.6808442 891.4140663 1472.649232 6.93164442 92.39210082 44.82653776 109.5761564 112.2339768 104.020323
11-keto Fluprostenol 15866.74952 18444.83413 16947.11684 19901.92002 15894.40408 12145.98656 41664.36485 38735.96582 10883.80755 11866.9578 47954.05117 43230.10739 82.76088528 624.5571359 577.9122248 280.7440307 1073.510839 907.1158968 2071.900782 8365.686433 665.6755499 852.4831224 956.2879883 456.4582346
Tricaproin 36103.76685 34371.9343 21172.71577 34508.93899 34319.74247 35139.33248 34133.09844 33687.28379 44983.5039 34312.59116 39355.26163 35867.3316 3701.85831 39111.21481 1282.205761 20437.02912 22427.86493 21427.6194 18513.64385 11077.81014 30816.27485 10564.05127 23210.57788 2911.70952
N-Nitrosodipropylamine 25304.71665 25470.03722 27626.0409 28044.35893 25407.89695 25378.56336 24247.01267 21991.35709 20599.60332 21788.71455 22266.20889 22854.83251 478372.3961 484889.0954 483214.864 515249.8375 475843.0931 463620.5617 661435.2811 615300.1865 663203.8717 650307.1943 633870.1572 682329.6216
3-(3-Hydroxyphenyl)propanoic acid 2574.609704 2463.964523 2428.834991 2747.401186 1375.240159 1905.236085 4364.171191 4172.217756 5411.994615 4749.09586 2724.692606 2361.69237 15505.68437 15290.95932 14867.37771 16707.57432 14764.75471 14756.10832 8490.077723 7427.330816 7648.022343 7783.678304 7133.426508 7496.933365
3-Hydroxyphenylacetic acid 41632.56052 41620.29879 46480.99019 44036.19724 37925.35304 40720.50025 40003.26346 42338.60296 88453.91583 40969.63967 45230.9781 80478.36415 96566.06546 112375.4354 91604.18412 110327.9761 91622.41502 94179.60924 81808.45504 76516.72335 81503.65069 91575.15985 80595.13651 84509.91639
1,3,5-Trimethoxybenzene 219.6487212 282.0719117 102.3347173 88.2821931 171.5711244 124.4077184 478.2118878 303.4339912 522.0785728 294.1138886 208.3572947 496.5924359 18.82799227 4.981116682 25.11522901 1.587117893 9.047380009 41.00101279 16.10758094 2.461328515 1.90459508 2.637128641 4.151031479 36.85583195
N-(4-Hydroxy-3,5-dimethoxybenzoyl)glycine 600579.968 598094.4531 606283.7294 598115.2655 582550.9129 575751.7797 594502.8298 594285.2204 605313.7434 637942.606 579975.9715 558350.6785 1076437.84 1072216.795 1099080.141 1124847.474 1060122.293 1043620.506 1024423.478 1008327.764 1070046.096 1010238.064 1023982.835 1011315.784
(3,5-Dimethoxy-benzoylamino)-acetic acid 64560.68811 46582.30051 64422.82178 66157.04299 59145.92109 62736.49533 109972.5453 109736.1347 104758.0688 99937.2643 126931.9673 113007.1402 6701.161779 4135.912193 6767.088294 4731.756625 4411.116257 6320.446548 2836.959052 2033.547149 100.3657629 2013.003733 2728.05635 3615.899593
Tert-butyl 4-(aminomethyl)-4-fluoropiperidine-1-carboxylate 1628.439308 856.8476666 1991.900761 2170.514896 1410.474463 1573.770438 1257.926951 1914.585813 1778.340847 2231.79045 2030.857594 2475.941854 2947.883653 4553.843046 2678.777397 5891.737199 4991.58102 4557.216404 5264.264405 5605.608609 5201.124551 7675.73159 5587.57533 8549.828091
Discadenine 114.6323301 25.88186851 63.40631684 105.4076405 81.94469272 68.33183719 75.04845858 49.70399575 89.1539228 119.8276659 17.73235088 75.63162984 4303.676802 1134.869171 1450.020467 7034.523584 7945.321173 1170.159445 11073.7605 10290.57985 11287.97157 12723.41975 12767.36317 12459.25193
Cyanidin 3-rutinoside-5-glucoside 54375.78444 50784.0284 50726.13943 55853.3909 47807.61772 66580.21785 38719.77807 34216.5202 43687.8644 44758.81792 40627.07587 51122.15582 131073.7164 138855.0224 121896.3111 126795.9381 118999.4523 125588.4036 53923.74203 49239.03193 38878.06247 63566.58867 50238.67209 51551.72617
3-Hydroxybenzyl alcohol 169789.1335 168227.9583 161194.5027 175128.2935 171123.362 163372.1517 170859.6754 162333.728 157855.7186 160319.3004 183125.3095 160848.49 126920.3475 155000.2707 130194.0261 128833.6208 144512.3981 121855.552 48374.34378 46272.74271 50537.42135 48419.61168 46928.49835 49652.13718
5-Methyl-2-furancarboxaldehyde 138048.7499 139673.6457 134435.1823 145933.5176 129116.8701 131873.7406 156375.0863 158303.2724 154746.7993 154231.6355 165711.0695 154883.3626 110702.248 102620.5532 101912.4518 109138.5689 105507.9848 102453.8298 46039.10961 41642.2554 48844.63842 45738.74641 46064.02364 44982.41496
7alpha-Hydroxyandrost-4-ene-3,17-dione 16944.43891 17682.1901 30177.69809 20582.90966 18947.23889 17372.90707 17799.68241 16843.97983 9258.210461 15183.15466 18273.77401 17513.19534 27301.0237 12478.50544 54422.92085 57469.98357 54789.58151 53683.70848 3353.319572 5486.517151 6255.850162 9154.303628 7063.476392 7214.113252
Choline 1741014.324 1827069.428 1817305.087 1847436.806 1800937.419 1778939.103 2114758.892 2114134.051 2092166.714 2030452.288 2118535.041 2050133.001 3860675.153 3751631.373 3812771.934 3968530.344 3674930.606 3601959.584 2140068.726 2065208.625 2175671.933 2141427.554 2132610.794 2073430.729
Dopamine 5263.916936 3953.834709 4915.643873 5197.759703 4696.226091 4591.51924 3032.775717 3539.222692 3196.621996 3907.485131 3648.507328 4401.560835 17897.57102 20071.69615 18158.48545 19192.66674 16930.97574 36108.54002 11378.87567 7805.078759 12265.12423 9132.141136 6918.925885 9177.164166
3-(Naphthalen-1-ylmethyl)-1-pentylindole 18277.02093 20731.89413 19867.63356 20786.98574 19343.97792 19287.5768 19811.44001 15174.31218 17342.51616 17793.02819 21748.74434 20562.04887 13588.52782 12493.54358 12490.34459 11486.89451 10043.74975 11809.35662 8825.279848 142.7489931 8286.345613 6112.867257 11496.95153 10966.95974
Deethylatrazine 2156552.286 2041305.364 2084577.922 2106442.929 2024622.908 2106451.906 1556416.037 1471005.756 1400657.158 1461803.944 1630101.801 1394499.093 182167.674 178566.7837 174348.8558 189498.5951 180764.0824 177688.1079 82004.74302 72481.41141 83158.1764 80115.654 79218.81824 86153.85469
Arachidoyl glycine 16945.33181 17649.57672 17612.34809 20022.87586 18464.1698 16768.5037 20964.74233 19170.75381 18297.29147 17131.41562 19619.87884 18167.07294 9757.4716 10020.50482 9908.289458 1773.215671 14133.10396 10811.09727 71500.92914 67319.48104 74805.14501 72549.70793 67023.95391 71492.14835
Chloropyramine hydrochloride 16025.7563 16349.93201 15862.46375 17194.64673 15243.11928 17649.37292 24148.6931 20331.70929 18704.80616 20853.93931 28644.46297 22448.3587 7463.55094 6662.307637 6667.142599 8760.109343 8237.687495 7573.536712 1308.333694 4213.825217 5845.237305 4463.277856 3726.610619 5116.348306
Chorismic acid 219.0620385 363.1504815 138.2290432 305.455688 443.2035428 372.82661 230.4814481 111.3570224 164.4636499 143.2093907 270.4091421 226.2312206 10081.36057 9505.60331 8916.800394 9839.721764 8631.17412 9363.104142 1135.745979 1027.966038 1144.416631 1062.769665 1061.431076 1199.210268
Cymiazole 12980.55763 12968.93767 12756.08271 14802.71513 13123.38292 14604.59269 26520.4153 25280.69106 24955.36908 23070.6829 26896.63107 26330.68897 3493.487252 2514.289005 2431.765493 2941.299782 2507.521119 2128.874728 1752.76011 2089.251457 2559.073342 2344.82397 6831.530539 7573.097732
4,6-Dinitroresorcinol 42651.28234 46176.65172 46608.6585 46449.29454 45244.57257 44175.02506 37449.51175 35030.07466 2056.28959 39549.8351 35373.52727 35633.69484 3219.792366 3347.186436 2645.960871 3094.416919 17.42794506 42.63915737 2305.387482 34.85586527 1535.594614 1799.955834 1530.284817 1906.149775
N-Methylhydantoin 19259.37438 23022.30013 24715.8913 20889.98021 21692.62973 15861.36608 15810.83011 13209.81665 24986.51335 16335.67133 15005.44861 30429.69086 11630.06082 7618.27274 19614.16766 1984.505452 10956.86121 21770.85367 55268.7943 55807.93411 11300.8364 55610.85492 51257.87247 13918.11738
Aspartylglutamate 11801.22588 11397.51768 10875.0136 12568.95422 10522.81861 11148.23365 17047.48178 14849.10418 15634.33453 15916.15276 19478.11961 15024.10366 13852.66742 13456.25514 14598.40964 13198.92131 12758.24356 12654.90453 13530.59056 11786.63958 11473.04467 11142.81304 11281.8506 12456.91159
Quercetin dihydrate 311778.1222 318974.4827 298418.015 336464.601 304044.8812 302812.4787 430203.0087 509978.3103 409586.0468 430137.0951 470371.8326 431220.0017 4317277.917 4323695.34 4400605.487 5766974.275 4326678.27 4255431.743 6184971.222 5882140.52 6169891.372 6302693.563 5951349.71 6237630.765
Ferric enterobactin ion 29271.46679 26781.00383 27442.24198 26107.22677 25147.28036 29791.18591 29760.78096 29299.05755 32058.68499 25562.86142 23539.15399 27831.07005 32552.47511 52827.32833 50131.8218 53066.17569 52357.02163 41743.46972 43917.14066 43938.05993 11043.75122 43993.48841 28392.12162 30081.15569
Chimyl alcohol 4686.57398 5826.118266 4544.52523 5234.946466 4295.40939 4526.412253 6809.429136 6522.845601 6328.031613 6819.288012 6789.250547 5964.96755 7082.579916 6163.375685 6147.101754 6167.849374 7320.424351 5274.559828 8292.702658 8226.655081 8822.947457 8285.670779 8099.846522 9205.567499
8-Hydroxyamoxapine 123215.0244 121829.9937 137951.749 127233.6407 113397.1315 118038.0702 86850.50912 83394.30569 88842.69949 36605.27659 17835.24944 146730.6144 5460.469805 17838.57988 42487.85917 2383.653097 7911.513496 4121.668561 4017.876177 796.2162435 866.9065328 2582.099833 4420.170094 847.8137548
(Z)-Resveratrol 9659.504051 9443.724094 10033.97049 10447.69853 10252.15033 10113.30777 12238.0669 12026.95292 10221.36753 11610.63638 12382.02938 11659.86111 11372.40392 10351.0865 10778.18325 11729.13429 10403.48113 10487.31101 9831.695236 8553.712705 8765.141376 9190.618751 8968.857157 8753.72545
ortho-Hydroxyphenylacetic acid 35.74886184 1118.496101 961.4956155 1744.07049 783.7504267 1444.368695 45.64179989 810.6901109 589.7403226 891.9855341 654.9100197 1053.670015 54067.27176 53417.05764 53028.67106 51953.09499 50365.4758 53020.02634 85563.51616 85012.93121 85058.82017 82960.26453 80372.86266 85871.60019
2-Hydroxycinnamic acid 501512.3166 517872.2619 588384.8852 545142.4687 505691.274 484129.0512 763404.8874 787015.9099 721133.8392 786422.6899 824985.0767 785418.8882 140693.6227 159106.3665 135111.5434 145895.6374 129247.1393 149257.4453 65293.76782 66736.9711 64753.93201 69280.07881 60620.34933 70413.70486
Benzoylthiourea 11278.93869 7561.05263 7846.50472 8684.747232 9532.960371 6554.694157 15836.30357 15050.77895 12694.82736 14756.02638 12726.24124 14600.81537 11489.65603 20002.89758 7510.377967 19822.87545 14254.56429 11728.26039 3621.312645 3433.144869 3196.627166 8038.811755 1800.812874 3631.963924
1-Methylxanthine 9250.270703 9571.427053 13220.59012 10254.44316 10620.0012 12079.12093 29477.85114 25656.17399 26536.34197 25244.05849 29354.29542 24191.50767 124.7763038 211.0202361 1619.733827 1109.435371 578.8202921 1206.642227 351.5969809 591.8872817 496.0569933 910.9834938 809.825399 635.6701889
3-[4-O-(6-O-Acetyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyloxy]-4',5,7-trihydroxyflavone 972.9822141 492.0276548 226.7005509 678.2046209 739.5208617 1155.90574 940.4152618 529.5410213 192.2690242 3370.889237 2426.913746 323.2486322 60101.9369 43117.55803 42650.22244 40936.93833 45678.416 41467.42158 10123.34395 4077.559897 10780.4132 11644.87964 10958.5019 11431.6905
Neoschaftoside 68000.68345 9695.900107 69289.59356 68884.13674 68858.54615 71355.36409 106909.1576 107032.7893 100684.6681 97653.66789 102051.016 101662.2144 3585.732812 2924.624285 2932.326949 262.0961216 3129.979516 18.0394294 294.1884936 115.8927571 27.37388145 114.159282 48.97908178 2048.83415
Trisodium citrate dihydrate 90511.18861 102079.6641 104434.7928 114102.8853 121805.9394 114278.7011 84432.37569 68966.42523 90554.9493 81452.7967 94737.32256 87912.07954 26385.33665 20457.35821 17773.41363 20280.02516 16165.42855 20387.29296 15336.74538 16929.41724 15648.08323 15474.70983 14913.61066 16232.77521
Benzoyl cyanide 108948.4112 113112.6185 113882.7937 111465.7495 120624.0799 117722.5782 126664.205 128517.375 127639.586 120439.2979 138758.8892 126967.4149 3075.153518 2612.936871 2760.866286 2826.234267 2974.837618 2530.641172 4126.690108 4446.450796 5006.388339 4196.02068 4557.431904 4534.204358
2-Aminoacetophenone 859.5293522 648.1963892 1369.148814 1543.441243 2142.159642 419.6334856 990.1594476 8241.096977 244.4615288 2408.920806 1337.16026 1784.553736 102224.8165 96812.72794 90008.02659 92523.53165 91355.94761 92635.87235 110747.6456 274487.9526 105574.3118 267781.4272 107599.4169 109528.5407
6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-1-cyclopentenyl]pyridine-2-carboxylic Acid 199518.2888 207745.6046 194679.1654 203820.5667 190561.6237 193009.7958 251051.9492 239631.6979 232476.6359 240699.3969 248989.9918 234316.9128 378.3876832 384.2947149 7187.614033 4806.7879 850.9315813 8826.642433 4470.62176 2914.850245 153.610681 136.9202336 2709.420251 266.2261627
Cefonicid 529.6215102 966.3486263 889.447415 1085.677245 402.9900247 1052.43055 829.8250233 991.5584454 841.445918 1121.354129 1095.244446 1267.310034 1741.795808 2536.745502 1952.063582 1566.632906 3169.331275 4354.569477 1421.314273 2842.468762 3096.5006 1730.926256 2696.820955 2064.707844
Mycaminosyltylonolide 76.88840192 125.010835 49.65558104 136.0927158 115.1262112 127.0368253 61.97795508 36.37022779 43.72688438 64.50123512 72.57786142 67.54320884 326.9349558 139.9798392 108.8053298 68.76764568 280.1432537 273.4138679 1939.226679 1443.220342 1727.526067 1531.753488 2073.195835 2011.048609
(+)-6a-Hydroxymaackiain 8304.567284 6868.862741 12884.75563 12425.52694 13582.07088 12796.18532 4337.525996 9639.936975 9498.806448 9109.92961 8870.878305 10054.41267 634.262784 159.8775135 610.3220909 1037.547356 859.9410736 1199.053888 23.69714436 619.1441494 565.1633031 580.5250929 806.6478358 695.1331684
Licodione 11.76294274 15.78777306 0.59014122 33.87262327 22.65587696 41.06770591 1357.60555 1335.27611 1252.181432 1433.993412 1387.206148 1174.020184 8.012658297 26.12184791 15.52174497 11.91872399 6.874442463 9.437514439 21.41809047 4.982649077 3.623526801 12.9703376 5.253058434 4.827266563
3,9-Dihydroxypterocarpan 304.5036509 45967.88381 46446.849 340.4655758 45847.43018 46532.04644 189.0843139 2630.669793 49143.71176 49969.95281 53213.59197 51170.48168 37.59876009 41804.00623 45.03099319 41463.0038 40758.47323 40953.11946 100.7736647 522.7751749 2527.510782 2162.799476 2032.904483 1809.234466
Phenylglyoxylic acid 49416.46175 44890.97414 50489.52588 46617.02143 46136.28172 47506.16857 43910.9331 45198.08362 63976.37921 44148.94475 42551.20657 46578.80595 44878.03031 44815.03195 44683.01991 43578.36928 43332.91299 44769.5296 49908.42228 49652.05199 46763.87658 48571.27393 46679.78117 48244.96827
Tectoridin 35090.67848 71.61436737 138.3216766 36887.23322 127.8934558 33614.64671 185015.161 146711.7402 154083.164 143492.3962 163706.6303 165491.5113 654779.6558 588201.7765 689776.8355 612216.3261 635619.7167 670289.5038 175901.5831 149318.6213 136168.9288 156959.0355 162774.5571 182155.8399
Glyceollin III 17367.18571 18405.7198 18495.43322 18622.78592 17501.16813 17876.09842 20342.5944 22666.53026 20084.71351 23847.03115 22164.23203 22099.86808 4689.922818 3525.107463 3879.030318 3535.741703 3286.770429 1989.849356 738.1737713 1349.717786 156.2048111 27.21877211 1110.091559 245.5702489
3-Formylsalicylic acid 4320.418372 6449.584173 4231.353649 4916.758013 4030.104402 4416.223774 4430.673492 3422.841335 5638.770151 4484.987216 3457.023227 4922.948465 6891.928626 7501.914554 8456.402209 8181.680715 8561.400209 7180.197023 7446.677138 7299.600453 6928.941757 6012.770937 6504.676672 4704.723772
L-Leucine 38009.2473 36934.29388 38826.26395 19529.22966 37509.51837 40623.07664 4093.111929 12652.15719 59006.10464 56754.86007 49930.12759 55013.72023 23281.15642 22072.50619 11484.21394 20373.83878 21559.91 20201.97323 31368.85504 33271.44097 30266.92768 34249.82306 30956.00309 29559.42599
Tryptamine 6249.831922 6434.419896 6316.28686 7036.068975 5656.683424 5986.552272 4501.762134 5369.65693 5173.19682 5846.811477 5249.21887 5544.813679 90.40870272 85.54398868 207.79751 208.3162964 326.3215958 86.25751986 180.4942966 189.249531 112.1355389 187.1731177 191.4724171 245.6085321
N-Methyltryptamine 122222.8328 128097.5356 123500.0438 132101.3919 118575.5925 120432.64 104416.4142 105200.8355 101969.2032 114222.6163 112975.3469 72185.66029 2763.591331 3331.776042 3209.330519 5025.429392 61.48593107 2621.398369 3346.004014 1159.817957 5576.356414 56.10317953 2023.046033 25.46369959
Methicillin 151.2008425 176.512245 44.7562422 92.02514076 130.0281205 136.495969 182.2678786 85.10751507 149.503685 159.0043254 113.3835696 134.9766467 253.7048768 215.9379752 312.9807367 537.4707729 33.92070822 289.3257628 2002.572547 1365.39171 715.7900411 2185.318836 997.4536654 2516.834626
Acepromazine 1964.428229 422.7608526 2615.668615 1487.571971 1620.253579 1739.897412 4559.063844 3632.585646 2931.218783 3925.635401 4688.518572 4647.078336 140.1537111 13.76472092 40.18664307 34.09376991 25.23987971 16.79960444 15.63233742 74.47561742 41.55169258 36.73390656 89.47796085 89.7349841
3-Methoxycinnamic acid 143435.1414 142794.6571 160283.1159 146486.0069 129183.9802 164716.964 20910.9167 21278.69257 21227.62574 30353.72829 20186.97512 16924.0427 215202.9942 236649.1864 208029.4649 230262.3445 260368.7656 234247.8206 110033.5305 102193.65 106096.4984 105012.8716 104389.6327 105654.502
Ebselen 902520.0743 982419.3782 1070496.284 1278558.361 899354.268 1042808.035 257086.4864 291742.9761 236252.395 284382.2802 283425.3992 270609.2166 300924.0638 305841.9574 277973.3798 300646.7526 365148.4045 277598.5587 65170.47101 54091.30243 71518.36554 54092.31913 74280.91669 55656.16318
Cycloguanil pamoate 781.4437515 1344.817899 882.7835031 633.6802975 875.8129154 1330.795717 140.4089882 181.4502568 336.2741358 196.0818059 142.3659662 398.0593285 185.5125786 83.22040753 529.9286337 34.00085346 182.6431939 795.6685456 8118.703393 4412.718823 4349.660272 2415.743205 7305.459383 7849.380675
Phosphine-biotin 10568.53695 21669.51058 2078.877841 60575.24013 997.9484157 1339.586099 1836.702359 905.4538372 3513.205256 4583.174105 2315.138893 2719.05802 90886.25202 73952.22886 133493.1322 57449.43057 115083.6967 93829.51295 24391.61199 8219.699655 8639.3472 25931.90944 11039.58799 7260.722662
Galactitol 230.6152804 176.4057523 292.200489 238.1805507 317.3720951 101.9570149 457.4807233 591.5130385 543.7443434 817.0581216 690.1835811 453.3447919 14192.8006 13596.41744 14092.05569 12440.62104 15457.76736 12756.53753 798.7543793 534.8057547 430.7441041 446.7554134 1679.593126 1263.285203
Meloside A 373700.1461 370806.3299 375512.9766 378921.0227 360940.6435 378135.6273 379112.8754 371962.6216 386883.2008 371501.4357 394523.9961 382576.8624 14196.27234 92.67734731 13089.65321 15195.80037 189.7226516 14524.51031 4571.505985 7329.783917 58.04065755 10893.90876 7295.649817 7301.885378
Myristicin 82600.1159 90255.99863 96927.06172 118241.66 83767.45049 106494.0029 102090.2276 112980.1348 95706.606 94535.45243 101816.3748 114332.0962 12623.64662 15249.46308 11954.58088 16437.7529 11176.3916 16960.62812 14177.13215 10243.869 11102.1765 11143.92907 10392.88571 14604.75637
3,2'-Dihydroxyflavone 34140.03894 35677.5649 32749.43736 32379.38822 32015.22631 33343.51281 22304.85277 41430.77516 38938.61262 4384.650178 29641.64563 40547.24187 86079.1256 116557.5132 80529.2995 113283.6566 103616.7738 110903.2963 32725.20171 15241.65576 11002.39953 17159.11546 17062.54858 20808.07464
Bifonazole 22.77427234 36.56904333 37.12116945 56.08114252 12.7089934 36.65212871 32.81123123 20.52993033 13.04512739 4.597905002 100.2728195 3.971580027 1756.877112 2163.993809 438.1269036 505.6899038 2071.081676 102.3132627 7344.150831 6449.507353 6701.802609 6719.675225 6493.233999 7025.182114
Stipitatonic acid 3916.915002 3606.013593 4164.121891 2282.884989 2936.750711 3596.798904 2148.768305 2787.332644 3688.042179 2535.110415 2210.833192 3209.262079 29814.52229 29984.69623 31417.54094 29655.58108 29860.95502 28571.57417 7590.257991 7618.498439 6862.515736 6494.322637 6689.781304 6637.500545
Aklavin 2859.331214 3958.118158 4712.51529 3985.399641 4275.871677 3661.892411 8544.344073 8314.097981 8710.168729 6957.454093 8974.164553 7698.636382 55.91367952 157.139506 48.27869028 215.8439018 226.7269899 134.8264518 169.7512363 121.8228027 325.7720024 210.9537043 108.3223101 118.7193731
Spongothymidine 687.2096017 1735.175188 252.6332445 487.6404248 827.4515483 1772.639448 336.6753167 565.1382122 1238.322672 317.5793419 503.3196816 555.6311469 5331.449427 4230.344187 6595.460701 5776.139913 4428.797325 7138.755368 8187.323646 8347.836858 12454.11134 9448.944707 8093.804003 10263.66708
12-oxo-9Z-dodecenoic acid 164.7374104 97.42890741 577.2412206 504.788074 121.544288 115.0554599 40.09506186 52.29791682 63.92003487 69.73140322 68.4074974 541.499587 21815.79348 23574.8836 19369.05214 24833.50943 21915.4561 22915.66728 20396.24171 18106.28158 19026.76085 18555.90834 18479.61205 20791.39933
2-Naphthyl beta-D-glucopyranoside 19824.31692 15008.58836 16407.8412 14136.13428 14439.51713 13395.42859 5378.421223 4460.539446 3362.604784 5050.624351 3212.182343 5067.777624 267.0112068 183.7423327 315.9593504 1187.86996 156.5081671 1250.161276 1023.760691 165.7156025 103.6998231 316.7273481 194.1013995 807.1762629
Cucurbitacin A 10834.1413 10421.34464 11836.70021 11006.01535 10318.9191 11302.5895 9467.123626 9052.430033 11781.37498 10084.08428 9069.188941 8890.896197 3544.580118 4864.454522 5215.394226 4967.68563 3562.75463 7840.656394 4797.242781 3900.498223 1163.914087 2437.624887 4466.326616 2361.807956
Isorhamnetin-3-O-rutinoside (Narcissin) 3705.936982 3229.652601 1431.524293 385.5400673 3968.971383 2014.090881 2425.001787 2063.604845 2256.917339 1298.805211 1409.314565 4551.559093 44626.26148 15621.8057 44792.17604 44710.53483 43354.39717 45206.48729 10463.72796 38228.81636 40725.31422 38313.48553 42094.80463 39324.50984
Jubanine B 5361.307738 5909.390551 6069.260825 6126.498883 1308.387082 6278.40942 13873.69175 14018.08883 12082.40792 13076.79307 15120.30034 13891.85355 3295.080266 3037.295561 2624.421611 2773.261394 3068.835399 3102.963477 2391.619472 3893.623628 2823.607927 3149.26118 471.1155242 3677.543858
alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid 88470.47593 89215.74494 87548.25397 38571.28891 86631.15129 83742.52656 80107.97536 77958.04392 75646.57005 71026.91316 73667.64469 74304.24299 46786.39613 52291.9177 43577.2977 46890.92426 46711.37236 48954.97047 25346.35717 26211.03023 29180.39856 27046.56142 30017.57334 28663.89015
Dimethylfraxetin 16474.28996 16073.89926 16843.57658 18180.2342 17011.59815 16062.4328 12598.00721 11826.71137 6984.519687 13372.28447 14242.86498 13069.72606 431.0158691 2002.647669 1555.685835 5697.670264 1754.730247 1770.954702 324.9942374 603.9556162 1134.633658 725.2570852 347.2989391 522.3248679
Sulprostone 26583.85265 29009.5497 29461.04147 33134.73546 27878.5884 28458.73497 12327.13933 12637.36355 10823.60613 11430.12559 14398.20353 12874.62256 14488.46607 13606.09989 13978.82112 14389.7142 13094.27837 13554.05546 6013.28422 5219.855685 5165.939045 5161.975423 5692.603304 5665.547648
2-Chloro-6-nitrophenol 5543.865935 6718.301476 3152.311302 6046.358722 4566.197519 6489.830299 7664.040081 8879.562004 6554.382539 7807.047509 7988.882146 7329.760728 10147.29812 9528.525363 9994.537684 8508.387387 10654.47921 7743.940879 5711.27302 4979.359899 3055.788873 4953.087182 5327.274733 5412.94233
methyl (2E,7E)-9-acetyloxy-10-(3-acetyloxy-2-hydroxy-2-methylbutanoyl)oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate 10542.082 9380.252672 11498.35494 8846.134781 19455.38918 10466.49814 1752.15209 1468.764205 1221.817711 1790.445978 2534.320161 840.22092 1378.925087 961.9114703 1422.748247 965.8394328 995.9200185 2056.413869 2518.016692 1212.220123 687.1932591 475.5202644 847.8564494 495.6426184
L-Gulose 71620.29076 73138.37755 71242.58257 74156.44853 72627.79812 75410.81848 148493.2763 149624.0165 143905.0924 142833.3156 160414.468 159799.7977 7505.481882 36.57836635 141.1867695 12054.80507 6896.689188 148.8140097 3177.633259 120.7087207 3458.56615 53.17942307 138.6853923 78.78456786
D-Homocysteine 3321.008647 3950.132678 4281.800183 4963.756766 3605.764476 4502.118715 2225.455373 1822.053929 1720.255227 2327.795126 2201.255077 3125.385238 7541.331622 5906.720047 11411.97807 4461.747016 5744.269078 6326.834015 9476.619405 8998.665615 10330.96405 8420.813612 9999.292813 9126.543727
Valproic acid glucuronide 6396.508993 7822.674534 5438.285789 7293.96227 5071.121797 6468.909639 3375.173933 3949.600366 3611.61257 2784.846988 2593.07827 3063.710804 6716.198293 6414.642758 3970.021918 6617.204984 5771.025533 9144.54775 990.7716396 494.6721479 987.7203203 2270.613953 1051.556734 1643.448255
(3R)-all-trans-3-hydroxyretinal 25165.24334 26917.79127 25902.43102 25991.98693 24944.15667 25754.74874 18459.71977 18706.4866 17795.01711 17652.10065 20437.47352 18264.21461 2026.586371 2991.409124 2575.64562 1840.534898 2072.260819 1754.692676 195.3125765 740.6195865 586.575863 1302.706652 957.3028821 909.9623392
Tridihexethyl 13002.41134 15094.14364 15025.12516 15055.82299 14119.55461 13812.1129 10639.01839 10379.22154 11905.0385 10163.02163 10500.90791 9262.051321 7174.492574 7620.977077 7818.766515 6968.930096 5760.55041 7900.656857 9322.798676 7888.103375 7148.77345 8013.083512 7944.386726 6597.101925
Acetamide 5472.709284 5645.486591 5364.911504 5518.234229 5416.923303 5359.149388 5783.834619 4975.554801 4935.874454 5650.158759 5311.48588 5411.185299 4855.975587 4894.293748 4765.392462 4587.957321 5619.934933 2076.69504 5743.570251 5186.701564 5201.999147 4534.845612 4859.219766 2450.801676
Linoleic acid 4750.138857 5415.748891 5033.419824 4765.539518 5556.380653 3637.925734 4646.005589 1671.09978 2429.945471 7040.164747 3743.798482 4431.464226 4985.918039 3802.657543 4642.367325 3590.075717 3634.397342 4388.977063 5841.64006 4257.115931 4002.468038 3322.443436 2175.869947 3805.915413
Aminocaproic acid 2786909.563 3590491.81 3798779.619 3735725.158 3387218.22 3712864.106 7421339.963 7434589.015 7027396.722 7212938.779 7699186.665 7356344.406 423181.3577 395596.8256 397977.0341 374632.9093 394606.6076 395467.3497 158456.7966 202134.379 160241.044 146843.0502 140002.5926 216340.6281
L-Tyrosine 934130.5834 952794.2797 1087112.752 959421.6538 954357.6018 912486.4328 2642284.429 2272672.475 2282924.664 2089939.06 2543844.142 2119547.275 261766.0174 294686.1513 249059.2387 292983.2479 264937.3326 291509.3734 125386.9444 120774.1425 126943.1164 134651.5751 125963.6752 140030.2381
2-Phenylethanol 17783.34024 18529.2923 18344.44913 18760.55576 17271.75463 18329.72285 24453.80142 23699.88555 23033.45991 23272.83912 25112.13988 23666.53099 258335.4038 248015.8738 233297.5336 255211.4742 232481.1319 238091.3966 85309.0909 84575.00482 91588.39581 86661.06925 84785.25457 89904.10703
Tributyrin 104.0464965 291.1104971 118.840096 156.1331523 67.00072998 225.2105138 14.18266169 61.2544135 1538.672046 69.20161463 108.4487256 481.40191 6378.803163 9324.311196 9974.347645 11315.24797 7969.448593 12335.59325 13485.7428 9210.7595 9691.542038 11994.45654 10258.15819 9404.777513
1-(Pentan-3-YL)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine 1254.910372 1547.791281 1367.188095 915.0104426 1083.493744 566.3993421 1617.661379 2766.034546 1886.883952 2563.224919 3073.684596 1835.865286 5900.438147 5007.26149 5114.43753 6024.536117 5830.898539 6351.249191 3189.605906 4410.736007 4166.24851 4895.24576 3926.198771 3366.143703
13,14-dihydro-15-keto PGD2 6392.911619 8619.281064 7282.976402 6226.353693 7795.885569 8100.957004 4121.58296 3182.771739 13506.64892 2129.173006 4050.021145 12537.232 48823.48008 60018.30948 45089.14902 52843.66975 52067.57095 50412.03617 53255.25199 39804.71917 31797.70744 51942.92488 32044.97318 32925.50152
Maesopsin 615927.9675 973430.66 910879.9931 980451.6093 1189078.687 910110.5136 1107930.04 992624.254 980511.6495 1267858.317 991001.4513 1016290.935 156782.7004 77349.82844 116433.9898 40330.88925 97236.8167 115633.3582 6622.243904 31288.324 7567.722381 7797.812374 13191.84337 10539.54835
Methionyl-leucyl-phenylalanine 82288.99193 76288.01903 75015.25775 87070.24944 82335.01241 75753.06124 78265.59941 78636.74668 71692.17105 74596.88097 77143.18581 79116.30028 23725.82789 12027.57584 57009.48692 63758.19036 22742.87529 996.0464611 3613.481184 2989.301172 141714.676 3300.586693 1856.519326 140042.5451
N-Formyl-Met-Leu-Phe 31127.9151 29911.00219 29234.77525 29087.13455 30784.88791 30408.76726 10758.6086 19078.50807 17049.44963 18709.03572 18790.4304 16766.28344 15872.07258 17212.81179 23949.76057 14451.38457 19462.22869 18555.33641 1126.00479 5927.086193 6878.004466 2466.17291 818.0221434 9955.547902
Methylurea 167.8927109 175.6721738 329.8439803 343.9272436 130.793392 147.1224822 312.0189661 29.57354689 154.9151256 81.94372441 164.1530698 138.939547 983.6965649 1019.926353 161.5237782 1291.540957 102.6655298 962.0695541 1496.880555 258.1128914 527.5774996 384.1589565 777.9720431 1007.188148
Diethyl hydrogen phosphate 66.78692731 14.16311406 4.755361058 5.434724746 30.84185883 9.284198836 8.893107485 16.13947217 61.70236544 8.740848501 20.97912835 29.64394522 2253.995148 2258.087134 2189.344537 2192.551499 2012.714818 2198.325259 269.675982 216.6431968 103.898517 200.8801037 105.1950705 183.8133639
Mezlocillin sodium 51823.81408 57059.4014 59148.62558 62932.62331 52755.51022 56239.99295 37827.57757 35852.19345 31780.79205 35007.82041 35982.59767 35634.67295 2051.200435 3764.905705 3506.057719 1926.581318 3629.282676 419.1144779 67.47629285 981.0958527 357.6568038 1378.205965 1281.421806 912.3843526
4-Hydroxyestradiol 81385.8345 72943.55036 78953.69148 76157.4093 84839.70696 72010.11458 94314.4391 96452.05914 82667.17668 90146.94951 101201.6911 88981.03712 10673.59872 10083.96813 8964.839054 9534.175124 9626.386583 8966.944576 3024.4472 3143.904826 2649.553871 3088.823142 3029.425101 2580.089259
Camostat 110097.6364 100523.6893 100463.975 103212.9575 98955.82499 100055.2705 135760.5779 145893.0596 131274.0922 131163.5026 145153.1621 143186.0999 5500.061725 7092.701515 1119.972106 15331.5663 9080.324342 11224.66461 299.4687593 824.9090812 2338.108493 1368.264476 3932.23195 2953.659149
13,16,19-Docosatrienoic acid 4996.87197 4651.587511 5094.649689 5484.948152 5091.427555 4893.13978 5059.583833 4762.824694 5557.532209 4698.928947 5220.124089 5017.745815 3604.925755 2968.09663 2819.300041 4073.639184 4194.835933 4322.738244 4045.043043 5181.945037 5177.506303 4481.902208 5227.32406 4277.770607
Melezitose 57586.3314 67026.74251 62522.45982 64276.72712 63776.3013 64388.45391 86325.57824 84597.7563 81332.88326 83025.0119 91333.58535 87707.42115 14141.86751 9364.040842 13636.42618 13898.27153 11426.47973 10963.21773 8824.628964 4519.813616 7502.757829 4936.217506 7609.725751 23.27370593
D-glutamine 1170.252003 946.5290447 1355.926047 116.8457979 490.0035351 376.2510491 1565.854433 9.686007024 2008.340392 1123.890367 1276.22469 1445.930007 123.5284624 237.6149928 30.46828802 250.7954638 308.484048 182.7461221 189.5525347 43.47027542 18.59202612 139.841727 155.5903587 30.23515956
3-Amino-2-naphthoic acid 105313.6165 101741.1362 103642.0339 106154.0016 101801.7113 102643.8474 174132.0254 171427.7102 168571.2622 174910.807 190340.7033 186223.8092 68396.25233 69157.27481 65056.41905 67451.02716 66708.04649 65098.33196 19654.79476 17892.17048 20219.89402 18476.59607 19712.13902 19634.61427
Megestrol acetate 2309.002378 3196.568626 3802.238235 4048.582242 3862.261662 3799.532448 3251.953793 3428.625831 3593.971531 3950.156129 4172.906676 3118.769355 1347.237945 1955.561919 2312.476266 1617.515064 2200.966385 1814.778728 2028.460475 616.8738984 293.5825786 1041.129831 1021.260552 1660.883551
alpha-Hydroxyisobutyric acid 23169.32363 22965.83802 30231.10852 36521.27023 27930.0497 34450.69101 15088.85546 25120.79796 27995.39005 32366.75026 33868.39852 24169.06102 27351.14045 25993.27437 29157.3872 25758.30653 23101.42368 26120.38046 3683.513922 1816.257532 2453.670432 4362.990238 4429.614239 1869.701111
Jasmonic acid 726.7027554 1618.046085 794.5485709 959.0681886 491.7929698 1271.208796 963.9225751 1443.686699 931.7164944 1031.268422 1268.340784 293.9489276 5463.958869 5866.508921 5561.335769 5561.869976 5722.354263 5308.059027 2044.415402 4987.27392 4442.581509 5173.896072 5605.673365 1670.760576
Vergentan 404.3171677 295.8115936 959.0818297 482.3198051 107.3407152 566.7652707 258.4243098 462.9511909 366.3580787 464.6071644 115.4424115 184.4492891 2603.911518 4201.823324 3597.324055 4698.780877 2796.014466 3539.306953 2121.618465 2916.853358 2838.132129 2085.830632 2234.230201 2388.374364
14-((4-Methoxyphenyl)diphenylmethoxy) Daunomycinone 1662.324631 1224.258936 1674.632007 465.2523962 1284.181334 572.3049551 5307.846736 5873.687816 4569.468858 4195.086546 452.3519465 6114.493511 20.10837403 16.71568804 20.47988874 159.3577805 7.676854924 57.86513969 187.1862954 9.437853417 237.5423878 18.35013662 2.748797357 7.057738521
Isoeugenol 204508.7768 200079.358 208713.4529 212190.9313 209198.5975 203541.8308 185513.1067 178930.8899 181968.3677 188805.8028 186795.2054 180036.3608 173879.159 173610.3589 167555.7383 166452.5528 156671.7729 157111.319 214952.9326 213838.06 212238.5809 218932.8589 215332.6723 209106.721
biochanin A 7-O-beta-D-glucoside 4491430.07 4463560.345 4373462.31 4610112.17 4243717.322 4400527.698 8089615.694 8233939.659 7863386.374 7182132.018 8933818.394 8957685.117 5573.078682 674294.3424 674695.3089 481.4183907 661660.8135 738441.5352 1050625.652 1118831.034 949576.9306 990617.4803 969649.1803 1155473.372
Acyclovir 4179.995265 2949.651454 5021.175911 6427.048589 4618.111413 5518.022739 2090.138772 1764.400828 1658.700897 1756.027843 1585.979779 1881.450827 54232.95316 49082.64131 51611.81212 52456.42282 49745.1519 50720.2906 13310.7249 11714.5378 12848.53318 11443.47674 12847.64384 12787.49289
Multinoside A 344.2142532 532.8436277 468.7754337 350.3425653 648.3678274 682.6093591 137.841251 225.8352447 88.96473215 172.440721 189.8235093 106.8466869 41.08659618 152.1191163 170.0843189 189.4347907 189.6851354 206.8186322 95.70235441 45.07878135 17.7986303 20.95910268 90.37903613 73.82815335
Met-pro 1127.103133 1170.339382 6216.795418 2991.824716 5902.927999 3103.906488 3973.241869 10428.11366 4037.005003 4153.875922 2048.294443 8838.518905 40422.99664 37114.90532 39636.58734 43642.82206 42957.91084 40338.43714 19790.85423 18415.00303 20126.28607 19194.0843 18007.83618 24090.94407
2-(1h-1,2,4-triazol-5-yl)-1h-isoindole-1,3(2h)-dione 52591.39981 52605.7721 53153.90052 54807.04495 52297.78937 53251.40108 57801.21796 58387.16915 56233.90262 57185.75082 60887.11425 58557.6607 26769.58444 49161.1706 119857.7151 36564.15227 25121.48304 47172.58643 88165.23264 102780.7737 122088.26 110772.45 80811.70685 115056.9701
2-Naphthalenecarboxamide, N-(2,5-dichlorophenyl)-3-hydroxy- 1265.423192 1492.382527 1611.229375 1210.271221 1232.438409 1265.252095 6950.535643 3658.829713 5460.457605 4052.987139 5123.112275 4126.623508 74.59767019 156.1039735 21.20058077 335.0093616 279.2312173 122.7558386 51.19800729 19.52915785 92.89552063 198.4415078 246.1067193 85.15290279
Misoprostol 28.72411523 88.7876712 41.41144319 111.1663221 107.0436789 106.5253651 149.3446639 126.1780617 106.7759205 51.29883737 85.42017305 35.01739159 1135.984238 1271.272233 1182.770309 985.4577981 666.2406413 473.6983569 2282.606216 2200.188465 1542.589121 2742.274828 2616.950072 2732.494099
Agrocin 84 4604.584833 3081.055486 3496.659199 2317.59554 2211.740685 2868.203969 3956.864761 1927.392668 3952.211229 2865.430268 1666.46794 3092.994427 209.8948749 360.4445259 556.7535719 198.4191871 347.6590176 667.133727 33.2207701 221.1923432 315.9792791 133.1858129 67.64954755 58.58957185
4-Pentenoic acid 20805.01644 28297.55553 21392.13087 20506.85156 20841.02383 19939.04804 29448.56162 27930.31711 21437.22596 19869.47211 19438.87527 19747.5145 6970.671408 7071.294898 8727.243413 4878.816081 8406.57532 6827.466696 1374.86429 6625.703372 5170.52954 4642.324954 5032.687347 6176.727904
Calcium levulinate 1998.987696 3053.381782 3238.791885 3453.550502 2636.442677 3288.258384 2174.715436 2140.28213 3495.87249 2677.863845 2830.582653 2684.040487 1743.391712 1867.888913 2601.192227 2486.871663 1407.237507 1824.945149 2367.30025 3505.789388 2841.292145 1596.728643 1724.811153 3020.326758
Bethanechol chloride 877.3009232 776.5841834 1271.789566 1161.280307 866.3823138 1043.75522 568.5897303 427.0802932 1086.764945 983.2121304 856.6696687 605.442202 2742.818817 2950.790971 3667.515866 3431.234536 2646.421902 3852.732321 417.0154363 868.6232883 819.403368 1011.197719 1032.059717 1212.008687
Neostigmine 1023.55185 956.6174908 780.2631962 740.2072683 640.3141557 556.9208627 1077.909579 859.3221478 786.9093413 829.1811682 1153.813648 444.6209989 8848.950525 7345.192725 10491.82602 9335.743479 7869.612787 7730.746794 7117.342413 11640.30164 7538.301672 7472.099036 8939.869038 8738.513051
Tolazoline hydrochloride 4504.207707 12976.46371 1775.411299 1541.038071 1696.960435 1909.851217 3144.395986 1874.987351 2635.852775 1116.789426 3526.236474 130.6742487 42600.36093 40112.75502 40274.25322 43202.95791 39441.34738 39850.59379 43797.86364 38879.16648 41587.04945 43241.49504 41512.84023 42347.15011
Nicotinic acid 863.4753307 1315.156905 1582.231635 897.3492794 11497.37819 14236.17133 16357.49049 7926.060545 20059.42352 19183.79961 17301.15201 18385.54043 44068.14067 62494.79087 45434.26398 66643.57565 45666.92882 57916.94489 56903.39598 60198.77917 55072.79018 59956.37174 50566.30251 66843.61652
Acetazolamide 33895.52966 34740.18989 35759.2017 40858.12018 40896.98976 34484.33444 36894.75492 36747.66415 33126.92258 40396.71792 41032.2772 33921.92554 114375.3002 465.2972759 103633.8254 100710.2944 114692.201 98277.77953 30406.80907 28953.74326 30108.90759 30505.90124 30266.73547 29300.52589
DL-Methionine 382888.4063 410755.1698 428085.4829 448908.2067 408906.676 393953.0915 570663.7831 622206.5659 590432.9574 616655.897 641682.4397 627236.6327 59893.34487 1293.16629 56192.41988 58179.85582 53210.44597 58096.51924 25130.1877 25329.40186 24933.71992 24474.07959 14840.54142 27409.72069
Folic acid 35743.17132 42145.93597 38937.90878 40585.73319 39291.22306 40723.79196 44868.77938 49455.98236 46257.85642 48445.16448 50235.09629 48721.95295 16482.88403 15459.18052 15999.07488 15941.58907 16589.40926 15601.99825 12717.03348 16446.9198 7586.544998 16693.7517 1378.087426 7091.44285
Methotrexate 656262.5536 520277.9599 531939.5707 200521.6794 415286.2929 501683.5669 896117.1988 889137.9494 856929.667 105413.689 1067676.33 940396.337 525230.7767 195239.8946 861192.1731 1573830.441 606474.767 1584643.279 352895.3642 742316.9945 446414.1599 458006.7876 337750.1933 373326.915
Xanthurenic acid 15872.77724 16665.96607 17286.85923 16632.6744 16769.33358 16327.41825 23447.19712 22138.40018 20914.86095 21419.62982 24233.24011 23189.96223 45550.66381 46988.02385 45716.47082 47953.12147 43464.99401 42984.3968 41668.06924 37347.94983 42740.3624 40366.2104 37934.14962 40881.60563
Eugeniin 95239.78227 100332.9257 102063.8476 114945.0927 114482.2773 113280.0254 191124.2187 210546.3145 227074.7542 235614.2441 261048.6094 250042.9146 23688.21294 42112.09399 10328.39549 29706.11587 25737.08982 19494.51075 3578.948419 6438.630613 3712.521006 3316.968592 2890.128382 3434.712204
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)acetamide 533.9837272 128.9779801 251.204856 321.9005085 252.1965011 337.5838068 296.3824133 300.8492027 433.6035922 759.6739769 106.2412527 617.5897973 9883.789852 9773.170587 9747.391391 9785.753749 8853.753622 9793.529826 21990.11409 24591.90257 22333.11898 21112.16763 20192.72866 15728.07974
6-Keto-prostaglandin F1alpha 7531.238939 7568.401161 6714.069997 7161.171456 9932.732892 8118.511062 7403.121906 5912.28668 7629.25297 2814.252864 6203.692124 6090.891175 44850.56345 49083.6712 39636.30616 45241.84032 45226.31893 43645.63105 30405.45637 28794.68133 31807.25609 28569.35592 29046.27919 30419.95901
Idarubicin 3235.153117 3703.575709 4496.087995 2105.7826 160.0529661 4467.450628 234.4356249 169.4060336 93.09222006 2154.8225 121.15361 2775.172425 56056.37882 54777.72083 53885.47561 52151.71184 46205.16877 52303.46781 51770.55234 47953.67169 51673.01003 54028.54973 51533.65629 53937.92887
Sinefungin 2861.910601 2099.050543 2395.646162 1486.427494 2007.227743 2039.250927 4161.828329 2917.419671 3573.18236 4693.186418 5269.000295 4588.526761 3325.889258 484.2266004 1739.842363 2848.279531 2408.30244 3830.105772 1963.02228 2391.375451 2307.140876 2340.649341 635.4063043 1156.506193
Digalacturonate 186465.259 176625.1926 186124.1876 177669.5997 170990.2103 190113.3211 176232.4762 177073.0414 165721.8226 174123.2191 179704.6152 173991.1286 2654.64193 6634.691102 475.4240301 431.9644356 339.373708 7432.298427 5848.495856 6701.455673 6579.174822 3699.141972 6111.486787 3651.869441
4-Methylbenzyl alcohol 366.3945246 797.8718589 613.5431106 367.9220918 646.9470455 346.4375359 603.2526468 848.8916892 766.553776 455.0001273 516.6392428 305.6178349 2500.394635 2647.051949 8828.751102 2520.344579 2163.409432 1981.774743 2234.670215 4144.699584 3580.670089 6198.686837 5154.580809 4385.262475
Glu-Ile 7236.523721 6286.789726 5652.418119 5263.720797 5677.362355 5327.100851 3652.166448 2831.692073 3218.024106 2697.938515 2220.126066 1978.329143 17799.99576 22238.53877 24563.07105 23186.21518 24564.31601 24742.42953 29218.52465 31192.32202 30290.50694 26534.43997 28304.71831 28751.12704
Glu-Val 29926.08369 14998.58617 31314.20332 30771.15155 26790.57556 32293.26193 42877.50222 46721.7205 42013.33603 45554.84406 47396.37805 45443.50999 54614.54756 58459.6664 52693.38944 61122.34512 51926.5675 54452.16981 21001.88602 19304.17529 20391.0968 19644.18543 19054.86807 20756.54646
7-(2-Chloroethyl)theophylline 2560780.574 2548599.115 2632169.009 2721071.651 2510297.569 2527407.665 2413533.534 2326248.69 2353913.996 2401865.382 2605775.25 2368396.203 1094.267813 173.6801179 1072.185381 74469.43306 58729.79412 568.4705173 34748.32249 238.7613347 322.7135458 343.8016715 169.6991351 371.9853778
1R,cis-RU 15525 13522.01063 14096.82451 13990.20788 13310.64114 13857.28308 14098.60869 13896.04361 13326.00938 10960.43816 11979.35895 11363.60921 16736.42462 953.8297623 79.07741642 30.16678339 853.86619 319.8247806 560.3456677 318.3616397 419.8610877 288.1285586 127.4051001 236.0627462 50.0825737
Pelargonin 15460.677 14700.67291 7548.04486 16722.92032 14930.99885 13161.59358 23183.31462 26323.42195 21428.61074 24308.94905 29902.25151 27358.04602 1668.608979 437.8299411 1570.534521 1664.235752 1235.777858 414.5623592 1137.383371 676.0363284 382.6275427 1318.090505 1880.527191 1502.809742
Glu-Ser 1858858.307 1812344.534 1805173.856 1886861.388 1771190.196 1759362.688 1733223.407 1786126.223 1706956.197 1724394.284 1771088.563 1796048.951 1923.199436 1735.762931 1444.873942 899.3647116 1412.417439 1086.867731 1857.716605 1734.899977 1491.273087 1281.964988 1966.991392 1207.392838
Triazolidinedithione 2323.279881 2349.705879 2469.087983 2093.761214 2568.521528 934.8287697 2643.909307 2802.630039 2857.73355 2071.89797 2972.824433 3256.719879 57.28657127 303.6583955 227.3174593 100.00751 215.0152243 371.3517262 216.7489034 220.3220526 185.9328082 233.139524 392.3020201 171.0834469
Cyclopentolate hydrochloride 7738.111221 7601.381705 7545.787172 7952.528164 7369.426948 7270.08404 9540.128167 7920.603794 8592.170078 8922.723123 9603.415427 9167.802917 642.6599126 852.5487042 467.8455137 569.5584743 408.7364454 77.07651067 1250.060522 700.1327513 227.5780705 575.0232928 187.4063916 169.1498134
Dihydrokawain 26838.04843 25377.73465 25747.17263 26811.94966 25363.27616 25913.46845 32270.589 33223.75782 32476.6717 33141.93394 36363.96801 31887.22779 98011.98478 92314.09038 96408.29613 94372.52529 87084.73966 91197.11639 115492.8967 96706.0025 101168.7291 101989.5192 103759.4668 119221.9013
3-Methylbenzyl alcohol 505.7948478 125.9497746 365.2885752 162.9418341 312.4856734 545.3100682 278.4717052 243.8047401 689.2338225 291.6461705 488.0453234 175.7018434 1401.800556 1212.371925 1051.378672 1617.808258 1082.796163 1698.051408 3153.977372 3168.450746 3179.828294 3021.849322 3126.835687 3486.012786
Azelastine 151653.6182 719298.1838 179640.5583 578323.6331 303914.455 5495428.521 6001013.638 37491.17856 5803865.849 5901444.807 6284518.163 11883.86859 16373.96966 4937047.598 4953169.094 4896775.256 4813570.29 4836557.983 12694.14763 3641340.518 3770549.059 3738383.002 3740948.956 10297.04359
MET-enkephalin 65639.92297 56916.30323 66030.84902 71385.58892 62795.96358 56483.35154 55944.93616 41535.85881 47367.08552 52866.93074 55104.06283 51275.48407 2506.682724 1934.402322 687.6045455 2212.60857 1897.82448 3995.747403 3274.931103 1896.276487 4110.753175 977.1198123 7433.333249 5434.60186
Casimiroedine 6331.932819 7593.788989 6681.990847 7717.215646 6625.724096 6435.941397 12191.72661 18886.68765 10952.12049 14711.31126 14011.50362 11578.69158 821.9021896 1031.946242 772.438819 1131.634969 800.8842329 565.0249747 977.8711548 883.8474077 1318.743941 874.0470841 523.3866195 1100.663612
Asp-Asp 148723.7463 144561.3683 149951.1396 148685.0494 141584.6779 152918.9679 155274.8217 151954.7642 141431.2283 145363.4556 157582.2185 149330.9378 88571.18468 89019.44953 85039.84386 86765.59107 88148.50157 84827.20555 29618.2678 30147.43908 31493.86181 31330.44062 31864.7229 33264.06971
9,10-Dihydroanthracene-9,10-diol 1504.401984 2735.67099 2414.546327 2533.012222 2521.190634 1866.131451 18192.94651 17367.81406 18119.51015 25276.77642 18930.68192 18718.22158 4221.405671 2954.717134 2630.207856 3232.174623 3444.299252 4041.881295 6489.218936 6314.342201 6234.096552 5857.80455 6349.572318 6416.301879
2,6-Diaminooimelic Acid 40979.6527 45632.63643 41991.12174 46961.12943 45744.74783 40221.22621 56293.76892 59666.68548 54455.12686 40899.69275 61417.35822 45990.00049 2891.382172 4481.218365 2928.464023 4784.20159 5889.13923 3479.231235 5377.889652 3047.80392 3084.119219 3692.112785 3425.786023 3151.284296
Isovalerophenone 116744.0928 106803.9841 92379.76018 98531.58998 83448.99239 76378.18462 83011.87079 48129.76524 89239.16865 84720.76602 223789.5008 132633.8965 338842.2704 231813.7355 229572.4802 169300.114 279920.6466 350535.0307 315418.9601 350124.4075 303649.807 329919.4377 282883.6437 222557.3931
5,6-Dimethylbenzimidazole 91423.49287 87345.48033 90794.65481 90853.43759 91860.72413 93017.52679 83909.53916 78936.05256 83178.78693 82997.98767 87624.34255 79892.21684 84306.49807 84561.22012 86532.23417 83447.42847 79056.56405 81500.0187 88130.9906 85516.04813 93597.38576 84649.50711 89995.79491 91180.27461
5,7-Dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,8-trimethoxy-chromen-4-one 9812.34957 13355.99768 10284.01344 14283.39561 9325.59371 9891.530288 5667.230463 5993.889761 4808.082615 6664.89147 5622.231891 5518.62974 450.464541 763.4133412 637.8095663 831.9691682 253.0535311 507.1182391 160.0146669 614.2918561 163.3039697 340.4751196 418.2016055 95.18340223
Cotylenin F 70.58626017 58.58170126 55.2476521 41.26356706 29.35281874 73.06086721 75.83227327 32.04909505 102.1763737 36.3405464 80.90397816 55.72457472 113.6518041 62.56250331 196.4831214 360.8865247 150.4190365 325.4605481 1714.231789 1758.380009 1903.380111 2320.752795 2535.69874 801.8428165
Averantin 66872.51937 69565.03758 70181.49082 73982.78793 67660.57838 69601.80439 73511.65727 73358.30208 70100.794 71569.64967 81091.04117 254568.896 1205.15686 235.3979132 83.12449266 521.996334 534.287562 124.5657562 997.1615444 675.3343946 662.4610936 442.6089358 169.8870744 517.0726703
Madlongiside D 21216.56069 23477.18977 21237.39316 17511.19604 20235.85717 19698.55074 19595.99873 23314.69394 22608.70106 23143.28031 23895.96744 18941.49521 113342.4353 120032.0131 105605.5334 110150.7313 113966.4231 109499.845 93587.14849 69802.66284 81257.64585 94393.02121 78036.85037 81935.62019
Enol-phenylpyruvate 34768.97997 33433.97673 32235.57725 36671.28079 34319.46295 33408.64163 26920.03551 25117.85261 24403.51584 26113.61929 25849.06307 26454.37131 1519025.622 780176.4883 1484561.308 798155.1186 1450673.5 810775.5433 1293848.474 2413366.711 1286016.465 1273247.067 1280274.553 1260983.528
Uridine-5'-diphosphate 18318.85725 28905.41237 32463.20037 28398.14482 35072.24164 47915.9956 7007.987053 9406.147879 11158.71187 7850.128165 9693.499135 11796.00134 8605.711303 22428.21705 11203.2366 3393.409705 5992.154028 5321.051016 4437.998378 4239.050622 6082.356978 7663.570442 4037.379762 6850.849434
Uridine-5'-monophosphate 40501.07957 50733.80122 48016.76539 73363.22693 47855.35456 40954.84763 51322.12736 45707.81904 46678.03779 65735.43732 56682.40265 63771.66466 983.6282485 419.8274013 1111.100859 3705.034709 332.5579924 3926.420606 532.7772698 648.1944729 55.65109649 1002.762244 844.4408748 2033.88027
Biotin 666.6146752 633.0391413 209.5657866 573.2952889 214.6455163 197.6627272 330.5345084 371.984423 285.4704058 275.7217015 73.53285843 240.1333134 14237.09404 12588.1295 13388.62183 14353.5478 13940.94036 13135.27495 5520.751845 4806.423355 5188.037821 5235.657126 5072.932691 5006.124328
Adenosine-5'-diphosphate 11493.5036 3174.30718 6951.892242 4224.438909 2661.646606 8697.667056 24443.27338 20489.26492 21651.15776 24827.79498 31899.48796 17295.07775 5074.909495 9820.122991 10385.37654 13365.21858 16975.60239 5076.861342 16611.95546 15708.57539 16245.45859 15742.44967 15167.52863 13004.79984
Inosine 1536.557099 430.0974914 1360.05848 653.6159605 1424.399612 1898.793385 588.9590373 2017.26474 1748.048803 2092.616181 215.1216423 1756.763765 7473.59046 7192.144367 7213.155071 7966.632326 7614.974434 7450.752928 27798.04438 24616.65847 28081.11853 25261.27976 25959.35664 29934.02779
Perphenazine 90090.37428 94179.77845 93260.24419 98072.42848 91003.13381 94129.00853 101144.4709 99490.67809 93590.60268 101314.1346 106888.5583 100465.1851 125142.4497 131353.2541 119364.1418 125974.6609 119250.7153 120959.7774 128289.2238 117609.1154 132356.1944 124097.4957 130894.9895 129483.2453
Prochlorperazine 7591.660915 6625.261942 8760.146837 7330.43902 6105.545082 7348.491965 4326.677929 6722.481828 232.0946161 6469.643967 6280.591555 11703.27544 129756.8241 122856.0747 125285.367 864.9441477 117397.1197 119460.1932 101421.8448 42585.07215 80602.761 32082.54621 89597.23299 94837.61317
Menadione 58.66905463 82.22729234 81.54298595 44.75719285 70.86128493 52.12681379 114.8387101 370.111611 273.4616304 169.0866037 73.14136076 143.2670982 22.16874009 14.39002771 60.30487544 18.54188077 6.321633774 13.64615441 8.115525236 15.87595427 94.93773553 8.468031657 37.35600021 9.901333117
Testosterone cypionate 8132.931782 8378.445034 7758.932456 8009.716842 8005.649961 7749.392144 8321.941529 8178.589583 11039.59249 8174.625659 8443.928382 8476.772021 8647.681163 8192.676015 8550.104231 8772.117344 8131.697633 9125.18666 8917.112886 8091.694559 8472.204038 8518.619483 8794.073454 8158.215276
Methyltestosterone 9001.089014 6783.557403 8273.346749 9543.488988 10869.35587 8427.066778 6644.736286 7244.740854 5758.984316 6097.917595 7099.902715 5018.536009 3461.193542 3624.401347 3210.942855 3120.629774 2700.777342 2862.264721 10156.38811 11376.4866 11052.04509 10245.58342 10546.34438 10001.322
Caffeine 4328.352936 3505.750052 2483.915035 2938.217936 1017.805974 3293.580438 2059.779203 3200.799565 399.7599701 3740.178472 3729.602535 1708.506481 21593.06463 21198.14312 21229.76014 21977.55153 21238.33851 20702.357 2746.396488 4546.453273 6433.314401 6155.918262 6148.813256 5164.88543
Folinic acid 45.05056619 434.4219665 321.4558413 68.62011491 46.54231321 32.2216434 23.49760628 257.4767055 55.64263856 114.2684216 86.82046273 208.8458296 6953.906295 5050.919796 5018.75538 4142.202029 2812.565814 3910.493226 4899.586763 3907.65825 3975.093404 3937.041384 1166.252206 3282.030723
Leucovorin 2354.499017 2946.89145 2896.531991 3199.029718 2352.03581 2746.28322 3542.884732 2656.703286 5818.617518 3906.768067 2282.377619 3129.071171 11731.34361 19259.10087 14152.91521 17841.46702 17564.24408 17114.3731 7780.520348 10294.05949 10914.69568 9065.039168 8306.175879 11781.50644
Acequinocyl 5831.080755 6133.991543 13679.45606 16893.64023 12650.09219 5767.423381 2448.682814 19615.85109 19081.44448 17379.01006 17144.69717 16300.78369 69.63790382 53.02803379 39.61672438 33.5299398 358.0405258 191.7358453 554.6370498 38.06922127 682.4927366 45.16916586 747.0416865 485.7487899
2-Methoxybenzoic acid 35.49128353 119.5082873 115.7112415 83.14221587 178.7551523 27.2183821 3.587267864 56.65037053 47.23015536 99.66841936 24.88672362 79.40831247 327.8114263 230.5601857 189.6557429 441.1466339 85.06344492 156.4835473 4330.937877 4789.857899 5038.09619 4580.594046 4305.783468 5028.71591
1-Phenyl-1,2-propanedione 1453.547774 1125.711988 1437.434794 1486.465168 1611.704671 1333.824115 1553.877981 1052.040907 1393.025049 1947.271327 557.6039311 134.7442166 41460.10483 39616.88309 39020.70539 39112.26702 45593.64505 44646.87535 72562.96803 66198.0808 68183.62632 63713.99568 61903.12307 60343.22037
Hispidol 350893.8172 360381.2665 364747.7657 364050.1218 350072.7477 350092.9329 317632.8657 286691.4438 42999.61005 196184.9169 311293.6473 23434.48759 1492147.883 1524144.049 1405979.463 607539.8963 576308.3641 1441163.701 35540.14916 120187.1305 125239.1752 125204.2355 79302.27537 129074.2095
Clozapine 969.7409231 675.8698849 485.3847833 627.7051907 672.5609541 177.8496901 216.1042465 49.52910836 149.1683478 415.0205032 60.11841238 183.9989375 9958.28553 11217.82879 11442.60817 11659.94472 10755.06172 11095.18722 11385.26182 12567.85699 11562.44969 11615.93663 10741.37988 13480.16069
Topiroxostat 57947.16817 56810.28148 55224.89778 58633.55255 54615.70989 53681.59652 76074.17117 75671.19923 62250.63241 66921.94664 68181.3709 77763.35249 2328.846625 622.7753905 398.4036186 2966.372839 1171.682377 1989.619287 772.0375857 612.2957895 125.0366248 486.2423986 99.9308672 377.1446748
3-Hydroxyflavone 94508.61794 99129.04599 97077.66031 105014.0458 97859.153 98839.11913 116169.6111 118151.0134 107722.0791 114805.4682 123207.5152 118575.08 2228.22089 3350.033117 2231.223602 5222.031643 1166.265636 933.0295944 11096.25985 7689.510936 8844.352007 8318.08025 7645.221107 7422.42248
[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid 1693.945505 8941.255939 14796.83757 8352.303377 7979.325346 3437.929203 78537.11914 75698.92557 74595.97904 68148.57649 72895.282 67929.64948 18930.38808 22375.32085 21499.05223 24952.33284 23043.45072 21314.70805 1474.528455 314.9667043 217.8684715 839.1399904 201.7001746 426.9781877
1-Acetylindole 97297.29763 95822.00408 99020.67889 103017.6778 98759.76437 102091.5188 97197.53646 94462.46748 100041.5017 97019.20871 101664.8522 97184.30143 67756.75412 66679.21613 67507.13697 63476.85509 59456.40193 62402.65614 62702.48286 62344.30762 63101.55004 58255.65059 61404.68666 65759.43136
S-nitrosoglutathione 50194.88753 52894.80325 63345.37476 165820.4506 51994.73219 56605.59946 74339.37743 80221.78918 71840.75308 75401.4701 76490.99195 78831.9452 8643.010914 1656.955157 1508.341413 1019.48586 352.1656328 199.3590991 234.2794198 581.3725573 648.224389 900.7918636 152.2071737 107.4402778
5,6-Epxoyphysalin B 295.9215552 216.1898697 153.7256394 389.7092763 319.9948862 355.0377628 171.1441057 66.1652575 112.4479005 111.1192968 120.6144947 257.9647947 59.06250397 258.4858787 85.65653488 207.9097419 158.0401858 95.02205215 124.2424722 120.6271309 101.5539969 108.3582609 117.2721571 79.1438794
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxy- 167077.8018 178041.7642 188808.3536 182213.9249 182368.7834 179745.6288 98648.428 102105.7753 96966.94946 93263.99289 103126.2016 96054.22394 544810.9842 565423.8994 488069.7219 544057.428 522572.5931 529826.4143 389067.2446 387062.0575 371809.7729 385421.0054 421503.9282 405445.6474
4,5-Dicaffeoylquinic acid 17548.27184 17370.89302 15651.28859 16042.17838 16395.14321 15907.21736 8561.133418 9662.16375 8528.737795 7089.171995 7514.777072 6409.249645 33.03552191 2064.862057 1276.255023 1923.433119 59.26212046 52.0287187 28.1669907 41.8152014 58.68031359 97.58882842 796.1114116 921.609966
Acetomenaphthone 262844.8937 279237.9062 285466.9221 294099.1388 284033.9218 307132.4202 248346.1684 258876.0532 246068.0103 248160.1121 288476.6554 241970.7082 1565.388716 744.3222665 795.7858667 3217.524088 926.2908966 1256.429318 5341.479574 5355.924224 5301.605573 5325.775535 4890.081031 5855.627684
Ridaforolimus 129.9241445 16.21066231 1248.460275 1150.624342 31.23144253 75.01624259 1703.701611 1737.17104 14.54202097 40.05032622 26.70027514 45.0068808 25239.48713 19598.71176 24880.05753 26716.13644 26639.03929 23566.52599 9286.520172 12380.09348 7064.966087 11014.08167 11355.43451 7431.864275
Pomiferin 15817.72138 7659.463671 15266.32621 15736.32602 23153.22273 47000.6145 6894191.43 6201406.752 6230520.989 6734424.211 8909890.475 10664506.07 125679019.9 97346007.06 124077916 104192836.1 93897803.67 98734839.94 16503738.74 15707544.84 16014025 15048854.82 19473659.45 16282506.66
Dihydro-5-propyl-2(3H)-furanone 763.9255845 126.0692419 146.8703553 12302.20594 156.3454994 99.66590164 105.9628174 122.4872703 13868.35375 274.673935 22.53312108 183.0962126 269392.7172 292858.4215 280427.4761 301696.3718 250048.9933 309737.3635 95917.55267 104032.6842 103271.5705 114584.1043 95349.47817 101775.267
IAA-L-Ala 356.4528347 412.8150324 94.25482857 344.8394645 94.78337157 283.3348778 139.3827239 338.1742737 58.64770404 200.5703626 591.0499413 265.4408643 5230.08585 6035.691886 9871.695642 6440.762757 4898.295758 4298.525725 17930.81071 17932.29516 15787.51807 16578.80825 15940.51914 13769.90642
Dihydro-5-pentyl-2(3H)-furanone 474085.2956 516176.115 524975.9712 615386.7989 506463.5765 486778.3632 370146.745 457164.358 342399.5891 344398.3669 410566.4133 357394.092 56.09686251 20235.44012 25689.79182 41.2833996 21770.62245 21030.93371 9897.149203 11200.54897 8780.880785 8504.981591 8550.1901 8759.877475
3,4-Dihydroxyphenylacetaldehyde 39.44991685 13.53046285 357.3661604 96.41723927 125.9969457 114.0776109 238.1068741 37.49120692 319.3504326 949.5937099 62.97950688 266.429771 8620.76454 16058.62498 23459.65558 15885.84811 22791.39716 23700.39343 25605.63913 22632.74085 27212.70452 25218.04857 21878.25884 25479.25194
Isomethiozin 20906.77522 21592.14351 17444.57082 21200.01936 18306.54502 19565.96901 20240.755 20653.30065 16429.97306 18082.5539 21571.5158 17243.73528 269.7723105 529.7892363 164.678758 519.3811496 426.1193142 418.6355305 172.4467186 289.1633567 334.4827454 103.4667069 128.0729036 192.320373
3-Bromo-5-iodophenol 616.7460246 1510.155503 1694.277049 1058.205378 1240.459507 1218.237261 2632.408269 1841.378217 686.5882463 3006.211804 2561.669536 2734.661844 21252.93317 60875.722 87881.01085 60475.24772 66434.059 65292.50794 41424.54891 41634.14667 45462.66021 31066.70731 18872.03548 30764.85463
4-Hydroxytryptamine 25.51650711 152.9285764 70.82589561 163.1305055 44.18541514 95.17134465 89.52959938 118.1542628 141.4143021 92.81665941 48.18672742 121.4536739 55.80539789 272.2569074 390.5900227 620.3694449 442.2115407 80.95195247 6677.290955 6204.373949 6972.052754 6468.218441 6617.707612 6191.319916
Sulfinpyrazone 190002.5768 232968.2179 167584.1087 179835.0581 185153.1852 165981.7263 208222.6639 200821.3785 145606.3502 159149.1455 157027.8656 227382.5767 35270.20849 36948.55228 36202.05657 43920.11967 36469.88475 33329.62446 12907.49777 11239.98914 13492.61047 13083.9369 13115.72134 13429.28507
17alpha-Estradiol 105.3835771 138.7535227 388.5432397 574.1385615 584.9499358 396.9775851 460.6485236 133.6412109 191.3920741 319.6050262 194.8478925 394.0252995 20493.16228 22546.8009 20202.11457 23146.69998 23614.64183 22063.91637 17883.91257 15772.43661 16844.30516 15282.13064 15707.05962 17293.74541
Sulfaguanidine 510895.1298 481067.3131 488009.2318 461665.9097 475949.0819 480679.4485 376019.3945 385856.9804 354141.1099 371828.1303 387040.9516 372875.8634 12121.19153 7619.408751 7028.689805 7607.69535 6472.630694 8194.103052 3093.063212 927.2432668 1027.528965 3545.954057 1751.380095 3482.519251
Propylene glycol 1318.638829 484.4221515 912.0168116 227.232546 103.0305908 801.0033361 13158.76079 16894.12071 11777.82762 12489.97777 12276.50312 13152.14256 5784.085668 4608.831797 4928.836956 6308.162112 5891.056055 5759.950145 946.4859243 524.8295214 646.8033431 1139.636365 658.0131725 607.0817037
Sucrose 1913.752437 1993.248935 3339.551941 3617.943933 2992.370629 5441.354845 1981.283852 843.712482 1604.158229 1609.591676 1882.264703 1120.998409 69132.63236 71812.13585 88644.41548 74702.95991 67509.29094 70315.03481 18464.42138 17745.13981 18074.6419 18605.53486 17553.8568 18874.44713
Phenytoin 1426.072301 1962.771933 1965.18385 878.5524609 2238.167484 1640.235062 991.2963701 1224.096984 813.3192521 1304.823844 2165.4845 504.0497149 12209.1621 14171.93536 11968.33549 11741.08554 11996.27942 14765.00449 11490.59775 10891.80821 11424.05643 11173.96298 11801.49955 11976.63663
Urea 2437.160409 3639.30084 3911.459574 4364.890814 3713.743715 1547.13574 2816.038908 4805.796716 4173.890609 5454.305866 3151.816697 4998.097502 20724.82324 11204.74191 18531.69091 17180.12148 20159.06114 24542.94875 12497.12271 7550.049065 8173.913664 8582.051338 12222.65827 8394.857613
Stearic acid 497188.5246 679759.1656 615199.5077 670220.1283 712132.074 511884.4413 783340.9167 730485.8813 795946.6984 877721.963 908815.7733 851047.3952 680604.6307 554712.5749 641093.6359 622518.2137 625383.2021 734329.9953 693636.8137 661462.4999 702131.2194 683897.8606 639834.2858 784537.8304
Palmitic acid 7688.713719 10238.51409 9544.601584 9746.947582 10548.99071 8152.532262 7605.335878 6451.158586 7422.57873 8049.433699 8833.654269 8147.51037 9152.760764 6910.232033 8436.064265 8608.824557 8915.81644 9248.422191 8461.322622 9090.133649 8232.482057 7875.379093 7804.675314 8931.84355
sn-Glycerol 3-phosphate 31146.77773 30059.82429 32056.98734 33631.91588 33882.76516 32361.35408 24153.12345 25281.64657 24120.65939 24997.74524 25921.46546 24104.63014 23235.62227 21991.40937 22754.92442 23609.16043 23602.3922 23742.13179 11923.8738 11713.66691 12895.65864 11571.18551 11376.17243 11597.15777
Carbenoxolone 776982.2754 777194.5957 785292.6226 809716.0818 775158.0453 786733.0846 859113.3434 862611.895 830889.3955 844858.9331 899700.2401 865156.6817 21781.79996 706794.5058 10074.27638 701029.0621 689117.325 10346.39706 170238.1195 180392.0261 178379.2788 231709.9203 192888.5118 193532.4717
Stebisimine 8228.217423 7869.203883 10399.91157 9193.252758 10762.76205 7261.495426 18950.82841 19339.80376 17699.33738 18675.21957 19117.50905 19843.87194 517.279567 369.3362217 805.0153144 382.8659249 1440.710088 680.1759998 1385.225622 837.8158698 129.9622157 1005.446984 1240.193701 476.012672
Splitomicin 142753.8055 136362.2862 143635.0935 141026.6267 138715.8051 136891.4926 246243.1633 271219.8275 240368.5332 234991.6881 265184.4233 265276.1433 56.43840915 12574.78125 40.53936884 14349.00884 17310.92383 38.00565 7535.51014 90.7793648 6415.369214 4517.300379 42.98347396 5976.830568
Meclizine 5714.895089 5764.481066 5097.631327 6266.609339 5245.249452 5860.383415 8169.599509 7292.461261 6475.957889 8165.275069 9858.066867 8246.915996 35026.94936 33582.18146 33616.29799 30988.0362 30451.20986 29938.74217 8369.325055 7180.090067 8571.226021 8202.275962 8924.991543 9361.736248
Ubiquinol-10 174.826913 334.3365363 166.4368656 336.8491742 150.1464585 200.9944149 250.7967474 283.2866915 172.568556 169.3008955 224.9458189 114.0438507 1701.197597 2137.94971 2082.816997 1088.164546 1924.057703 876.8604024 2560.074469 1336.909449 2828.652806 1864.488709 2562.6116 2433.136626
Orteronel 2105.081609 3582.262058 963.5565967 3026.812803 4272.91684 3246.194419 5640.293221 4525.779833 3193.218401 5216.06356 4743.554526 4729.564249 7847.590452 7039.566859 8589.032291 2751.256886 5812.328681 5726.777948 6336.80505 6515.864309 6851.023629 6019.414186 5744.829686 6686.46404
(+/-)-High Proline 7398.067505 8340.335476 7736.098728 10205.75668 8873.780161 9252.236911 6185.002541 9756.045972 6334.174757 6230.410695 5508.179045 6943.614677 13431.70533 11506.32044 12571.38375 12644.43406 10985.3127 12576.9783 5329.609306 4896.997471 5293.213716 7149.975343 6461.912654 8319.76169
Phenylpropionylglycine 71979.08554 95434.74105 80539.51837 27383.92801 75222.18143 66179.23269 45530.16379 10873.44447 42486.50717 44116.67246 40433.00295 39853.70979 6251.558059 3070.23599 7672.370097 7463.21932 7492.561984 5297.26078 2917.319651 3585.802018 4171.085075 3915.493893 4601.990265 3452.469398
5alpha-Cholestan-3-one 1865.897095 2397.387565 2381.61766 2287.537411 2438.035951 2247.932976 1562.020378 231.1876793 864.7117507 473.4151647 1205.977655 1133.145223 125902.5198 133433.4892 123613.2906 129649.4483 133204.4962 126206.5648 88507.9957 77556.96235 91735.8009 84960.2737 86049.12867 249970.8199
2-Hydroxy-3,4-dimethoxybenzoic acid 1520.09217 1677.975542 1438.697605 1499.1338 1373.838978 1126.734148 2414.964496 479.1218573 3830.239931 1822.691337 4024.165352 2361.891686 8179.167612 464.5616279 7919.027672 7386.497773 5756.332272 8351.519193 18976.47339 18194.07486 19711.0068 19097.72777 18772.82752 18783.11446
2-Amino-3-phosphonopropionic acid 14877.06385 15537.62514 14521.60371 15047.4737 14128.90571 14084.25403 9102.920053 10028.58652 8800.689019 9328.444344 10713.57477 8657.318128 21716.1821 20678.70759 21110.22475 22766.84982 20072.87044 20899.8044 10997.12433 10704.0452 10970.39851 11126.6445 10660.22444 11328.06457
Methcathinone 9466.149884 10268.96872 9391.192745 9470.061807 11466.7372 11286.39003 6126.690364 6044.140879 7411.331912 5835.423366 6586.492767 1439.023891 8205.022476 11642.4165 7384.661125 11404.77559 8558.437482 11019.25892 4145.703047 8885.019265 7031.512283 8198.072709 11190.7242 6752.583544
trans-p-Menthane-1,8-diol 119368.2642 117488.9558 119719.9846 126973.0992 111890.0089 111871.1226 132987.2598 117892.4317 124635.287 117284.3994 125315.9697 123012.881 114722.3041 128486.1115 116125.8924 117324.8875 110496.355 113960.9422 107244.1177 107895.9946 115378.8818 104828.538 107021.9982 113993.6915
Metoprolol tartrate 202.9735099 223.0522076 220.8789837 291.4080062 173.5161396 178.7384412 528.856709 545.1368994 534.1626751 635.4181157 495.1292876 631.4102781 5515.502482 6826.391961 6149.358077 5922.457575 5899.000527 6559.141773 3854.283968 3747.490643 5597.158743 3486.243533 3841.422886 4684.535473
Moracin M 23449.09833 34889.93283 36692.65117 29702.97008 36209.02918 22840.64186 6316.342631 10059.72858 7408.087252 6708.620168 1467.209081 6162.621376 1120.258645 405.9519893 1123.223919 506.6962079 630.1758817 677.1438018 645.4903397 812.131479 1536.459173 309.7187375 642.774075 462.1751436
4',5,7-Trimethoxyflavone 153600.7922 154203.5788 171122.8194 160424.8228 152859.8766 156065.6189 341915.5675 383269.8446 331760.577 308642.1298 360825.6836 360324.3425 15941.84054 125.0267836 15696.49548 16579.7769 16086.51556 23455.04828 10538.13602 266.3034391 69.22928071 8989.512525 101.393855 6991.094658
trans-4,5-Dihydro-4,5-dihydroxypyrene 132279.7297 123642.1972 121621.9936 134243.3106 129589.3017 126642.9433 125275.5841 109786.0236 119054.2363 128247.4854 125235.0469 129826.748 224035.0406 220443.4978 205364.8006 234571.4653 217532.7207 228494.9966 212009.0979 204487.2277 193261.9549 222564.8807 192528.7206 197624.2975
Hydralazine acetone hydrazone 65.67010344 37.8533602 88.61032224 124.7443777 92.78420872 92.19571396 73.98676989 96.49776868 77.14114199 100.0828373 33.98238646 48.46410759 1178.62225 1162.273941 860.1660744 978.0259718 503.5690505 469.7287699 2416.925471 1910.763663 2368.775775 1718.06457 1765.386835 1795.744435
5'-Benzoylphosphoadenosine 1954.244894 2256.022443 1492.054687 1822.21268 1398.030884 1793.292675 34.91376681 40026.61426 52.6882428 27.29633158 41747.57463 40144.69656 33262.26096 32796.43048 32903.52435 32528.90439 59.67102658 9.733577934 25598.00294 65.38475325 25047.4697 24833.79303 36.81843446 25033.47982
Liberine 1125006.11 1110768.146 1059353.043 1172243.426 1058638.794 1116427.733 684433.8165 670228.5272 614872.4783 688051.1434 680970.949 646322.4666 25603.91808 23960.79005 11842.97898 12747.55119 10902.99943 24274.06851 13499.16842 63881.99198 75495.43037 66464.54637 63371.68726 12429.76189
Brodifacoum 236733.403 287163.276 276197.8428 318293.4381 308312.7367 341396.0213 276369.0505 333168.8351 296381.2158 358133.9581 368060.7336 410309.0799 21706.73395 17610.02618 15145.01413 26127.09688 23793.04558 26924.97592 9082.65305 42.35147899 8726.69076 10659.52667 9749.258765 113.5419898
5-O-Methylembelin 7898.04259 7977.78456 8000.253243 7865.804202 9057.640516 8155.113127 7375.359419 8054.682895 9221.837734 7674.124821 8316.927768 8641.030807 8067.40532 6529.947132 6460.565156 7130.608914 8133.193195 6013.962941 8023.746617 7421.624122 7447.864242 6916.671824 6773.113847 8715.044623
Eburicoic acid 332.1457691 99.27867049 575.3793207 55.18758676 169.6500431 52.1215147 163.225912 179.8706806 731.9457748 16.93598153 255.9370182 680.1878957 35231.64695 37982.8737 35088.80194 37820.88801 37191.08689 38429.20737 27084.37113 25652.59599 37585.78516 25869.023 33812.55407 31383.38591
Chlorhexidine diacetate 2319.681065 5661.393764 2900.222028 4169.683278 3466.010064 3541.069434 3039.012681 2750.372772 2260.212018 2888.848931 3379.901671 2653.123105 15.74873544 240.8604362 115.8151155 27.6211253 278.953636 170.4835154 40.70454915 213.1046216 100.6710168 71.23305268 90.73743322 39.97780463
L-Glutamic acid 116489.5422 115732.6811 105244.8449 89660.64979 113354.246 107312.6961 70920.24028 97968.62847 101128.8162 96428.25943 66982.2723 72486.39872 99616.74215 104468.5997 95181.87779 106156.9004 92451.71848 98122.14942 143308.9868 142774.4763 133887.2957 142263.0313 130455.2858 169954.4179
Hexobarbital 11138.78785 11058.82809 19868.48499 25902.05531 10448.26465 5981.028142 20945.60082 21239.81376 22895.4441 21833.80075 20356.18789 18103.03605 19188.3326 13486.77043 16801.83434 2623.465696 7596.982053 28775.65832 5106.02093 6020.130804 6142.432704 8931.214217 7452.870487 7608.558306
Succinate 75800.76531 78047.10278 66974.11999 83712.67983 62731.43753 85216.60098 61791.97799 61905.91727 61720.20643 65064.51651 57197.17458 60078.06184 279188.0324 297325.7319 271510.185 298886.7451 271772.7938 278663.9087 400403.4611 378409.0288 407311.2916 389045.0388 395234.7991 439639.4408
gamma-Aminobutyric acid 1055.503639 274.0188834 269.2675437 659.8518551 1147.071147 576.5071896 372.4347633 1021.39337 464.2879583 366.1565357 626.9336677 686.243329 5938.893477 4011.787704 2409.216904 1599.022639 3749.798849 2130.492119 4961.0859 4655.920824 4397.559754 4487.783871 4571.86798 5808.602158
Methylthiouracil 2433780.199 2505930.27 2403742.767 2537589.694 2352959.531 2514561.8 2210593.948 2305488.19 2080037.308 2209798.278 2123826.038 2151136.814 1014465.551 1003848.19 973979.5533 966052.9944 976309.5364 915850.8811 855118.6724 788992.4809 865655.49 791593.0466 846507.3487 796604.9917
Nicardipine 486.0449531 565.3654781 327.5400097 154.9131589 662.5165528 423.5427885 789.5611085 379.921299 777.3358056 135.5340699 179.6864059 119.3622912 32789.80344 13917.36962 23081.30904 21606.67911 20511.47998 13972.3758 7741.008478 3722.999723 4699.140806 6352.649746 5639.316589 4811.844619
Eicosadienoic acid 86353.66866 90507.97337 96420.60478 94823.90651 87087.62105 95081.34319 71261.32717 71557.76275 70271.42916 73283.48946 78265.20647 77202.92651 45896.81059 47195.09206 44224.39745 44944.02515 42765.07607 47149.84629 36624.9882 33213.73861 35821.41309 33599.02572 34164.96783 33486.34754
Sunitinib 304.8690047 472.3305307 586.6841553 549.0391166 363.6136107 503.5497121 899.1511217 1407.732223 3329.025563 1068.19716 2976.620452 3789.772836 51232.53925 44347.22624 53143.64801 47358.58821 49156.19493 48950.71424 7826.408079 8627.795773 9231.735907 8525.11327 7706.310506 7793.799953
Arprinocid 392318.2969 460326.988 486054.2651 511874.5505 450426.4917 476643.7851 388915.7283 392639.3579 396918.7186 474615.6243 399623.6736 361393.0192 42104.67773 43540.96423 48006.9875 40681.98116 43331.82072 78300.76548 36070.36309 31793.63378 42.06660002 35862.89904 33324.87862 32927.17366
2,5-Dimethyl-3-thioisovalerylfuran 8366.486213 8042.088973 8753.898363 8002.382043 5932.299972 2330.023307 9098.585538 10798.72429 16968.97856 15371.27872 13190.74337 16309.99829 11609.67668 9075.512674 5846.36449 11173.77271 7764.965145 8553.681633 6819.608646 7223.323574 8114.618929 6962.115321 6942.362795 8068.275971
beta-D-gentiobiosyl crocetin 2083.92963 2660.658378 2733.998817 2383.154548 3147.792113 2550.879633 1900.386546 1318.112573 2444.33014 3920.819124 2878.24739 1760.97048 4722.767453 7794.330206 8314.692389 8198.636197 6582.048344 7802.605576 4591.13665 3490.887853 3314.541966 2059.991436 3285.308441 1576.181129
Gentamicin A2 5597.210882 4251.556314 4517.611842 4973.916895 5679.756874 5491.861007 6018.303261 3745.461954 3199.745693 2639.030225 1752.82478 2885.978927 794.611483 38.9788792 94.47607069 41.53790099 20.72394597 76.05965322 154.1932116 105.2993427 227.3485306 121.4776383 243.8456452 122.1791711
Prenol 38970.50789 37666.65377 33626.82156 30516.2416 33808.97465 32511.41519 87971.00554 74096.06101 75223.41976 70196.87789 74484.30526 72359.25753 50949.0372 53753.17693 55370.46601 47840.13402 48481.82071 55304.71006 70160.67754 74630.47474 73578.0119 76366.4629 73542.0317 73547.55748
Methyl isothiocyanate 13793.76745 17262.94226 14378.17857 18040.96656 21660.04763 21394.17031 6411.910701 25037.82201 5338.398904 2444.680583 4510.388011 11890.98023 6260.21273 5792.094036 13890.01321 2403.478733 10092.17277 3132.035586 11734.8981 5613.966193 47383.67178 12124.28532 53928.32873 57858.17648
Pargyline 9743.365651 11051.46765 8357.551993 9873.188643 10190.73321 8551.529272 11686.05436 11622.58022 11574.51799 12656.56652 11674.85247 13478.45757 12383.47564 10323.58066 10212.0123 11437.00609 10722.33611 13917.72462 14941.18277 16345.74393 17731.50894 16648.47006 16709.53178 18385.95722
Phytosphingosine 84210.02215 91658.25478 76669.72416 83449.50774 82355.47344 77803.70287 108258.2265 112961.7143 107707.2155 105330.5309 129964.2768 114854.8372 341563.7838 339601.5886 324241.3846 338352.173 316668.5338 318277.2991 164249.581 142598.3475 147304.2619 149827.1037 142527.0074 148551.022
3-Methoxytyramine 71282.24556 70489.81084 68678.33011 74529.1638 70050.2701 72269.33395 119437.9852 123526.3544 117408.9199 119191.9324 135888.5902 124159.259 46907.75316 47142.83675 44644.22894 46659.88895 45477.28692 43754.44456 14681.09164 13459.12546 15785.32599 14068.09946 13678.5709 14151.50309
5-Methylcytosine 311.8673181 185.2367051 265.3808223 231.8399566 399.0139375 302.4362334 8.308212869 127.9827175 159.9351633 191.9459443 4691.219356 11.00102677 308.1039777 670.3231801 589.5485746 468.5096289 242.4346062 246.552047 8185.930963 7938.416255 8155.216451 8393.511023 8257.106803 8138.024326
Beclomethasone 17-monopropionate 12989.75436 14043.28626 13412.83946 14209.18334 11690.43009 14366.56679 12686.65276 14279.08226 11529.23001 12045.45228 10743.96606 11377.20516 5622.620102 5767.836388 5884.416491 5489.868118 6210.345728 4675.503575 4925.234951 4524.138008 5064.794853 4584.312117 4424.180279 4783.076308
Atherosperminine 1811.60877 1096.266604 1657.482234 705.3928423 1337.315377 617.6718265 1854.676822 1973.345841 2705.147544 2020.472072 1914.275274 2021.484547 1760.301624 1181.362899 2065.811836 1989.464008 1610.311234 1578.757725 897.1023525 1941.773557 1508.604882 1317.60418 1833.413968 1855.772036
(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid 83459.95787 101.3156388 101279.53 106478.0942 86024.51463 106553.1309 84639.34478 76254.29418 93.52293934 84209.81179 139.9131063 72669.94623 582043.1351 604375.5977 557404.2909 636512.4683 548407.8343 527774.3654 465506.947 443479.7094 486028.0527 442883.046 439840.6155 470853.3274
Xanthyletin 54314.23594 56438.43229 51371.4601 52215.4631 53107.20151 51729.27236 35354.41487 36462.68835 35569.39163 34755.69364 33935.57342 32288.45044 104.9087973 127.4053274 1858.431241 1622.050535 62.98698296 2576.08155 37.6283868 1394.684418 64.62283572 26.78983364 2065.35946 67.48590598
protoporphyrin IX 135.3260607 186.4493973 81.18306898 119.3888872 25.98541077 92.35335907 137.9793267 78.48298962 198.1815861 161.7156213 45.12388176 29.14621895 4609.230346 5255.070389 5336.632568 5801.214712 5541.075187 4894.699876 4616.544324 4090.206648 4441.557689 4136.322633 4060.164494 4311.718178
psi-Pelletierine 255.5691285 245.8089082 277.9240278 236.8870727 81.34135187 147.6738213 205.0855685 204.8752424 29.07306466 218.9420783 198.683532 129.4128673 3760.396322 5078.720246 5366.130625 5202.078006 5022.802958 5004.1108 3618.408556 2831.02947 4331.248732 2827.284182 3508.021441 3573.411785
Prunetin 33141.41474 38667.84586 39651.12805 33680.15559 34776.28538 32489.67089 42445.38377 44564.63244 36565.8682 40131.73996 45436.4863 40126.77467 13026.67799 7537.439253 4343.569903 13418.00116 9027.158436 10982.1835 3177.812358 2682.245511 4282.043293 4556.313727 4568.575948 4269.783375
Eriodictyol 1065.969031 214.4075646 445.0381336 3022.511775 745.5344491 315.6596483 27.77951384 439.3941932 484.2993971 2137.610991 455.5666378 123.5078418 31189.40239 33503.75731 31014.9054 9735.300622 30261.22168 29621.82828 41110.78396 34066.78489 38352.25599 37969.44824 36772.37835 39659.22257
Isorhoifolin 1662.172921 10695.43268 15379.74348 8280.405476 15170.34626 15377.38353 2570.356411 15366.07138 177.9036895 2873.287355 316.4429994 175.9348085 258759.7911 338247.4523 247233.5246 235783.8219 235676.469 240951.04 24755.82906 22631.51426 28056.08022 24159.95605 23849.80155 25203.24547
Paeonol 58275.41686 61142.7706 60955.56013 61383.88257 57059.42318 59048.43275 28149.30254 29206.09026 27265.02067 27501.56596 30399.57518 28134.64619 31960.99894 32267.9807 31946.58978 33720.74821 32508.87868 30068.79272 4392.182379 3307.007245 3025.230382 3347.758977 19709.60868 4139.937607
Apiforol 50682.4978 1930.633498 12105.22827 45411.54721 30022.41702 7480.760158 134852.7618 105051.951 137216.8119 102677.963 149395.8773 110603.5663 385363.7014 380172.3398 401828.2672 386114.2335 381616.1735 369469.7269 21751.19596 18913.40931 21538.78034 23690.36584 20278.03735 20644.99533
Leupeptin 27577.43143 30216.51923 31328.5066 36850.69946 43118.89096 32218.91257 61542.4311 60615.65852 50083.21222 64709.74552 73821.6565 70893.37736 105127.2869 78991.34543 61236.6797 50657.31371 62855.98851 76731.56821 58520.39021 75960.81896 83159.99032 91942.77268 100646.1639 79224.91687
Skullcapflavone II 24042.87317 21920.1381 21107.01892 22727.86856 23718.72219 22729.62689 36797.04458 176864.552 34674.55309 16218.02634 21079.35457 79258.72596 4143.664895 2178.379617 2011.723562 60.09128412 576.5970056 2311.825522 326.8845929 387.0087043 2469.035899 2976.369449 811.5720379 762.8773349
Andrographolide 2179.700113 2018.319287 2018.86666 1204.704669 1848.718938 2581.433137 2233.289979 1501.611375 1620.194214 1655.407585 2760.983845 769.8453614 27539.34346 27554.12234 25699.24589 26825.15095 27387.08069 26953.37242 13573.21309 12212.99456 18230.09856 17259.71094 27891.6045 12968.32547
Busulfan 883660.5447 861067.8448 792996.1325 807515.3384 834886.0057 803781.0611 582261.8703 713031.1743 573417.604 701538.3689 555628.8334 547620.0691 39197.34094 39397.85168 33882.18787 115.3147231 30.46591072 28056.27021 52.38984835 29.76349092 98.94346625 128.8394519 21100.68349 22396.27394
Benzamide 14932.97187 15142.50883 14730.99475 16500.19772 13969.32406 14379.66353 20424.73597 20925.21547 19121.12698 20809.7637 23223.35271 20822.55031 91074.56919 86180.79852 84652.21694 90771.9926 88411.87952 81865.501 87964.02191 81691.18587 94369.26124 83539.14485 82825.8908 81605.88713
Vanillylmandelic acid 3861537.409 3741435.683 4201401.811 3837238.982 3862530.145 3840397.279 3665185.932 3767043.125 5432003.181 3677142.075 3557741.047 3664560.897 3598192.688 3748593.043 3579432.133 3628741.702 3451568.419 3478195.331 3990316.005 3895214.636 3883119.769 3905518.91 3905954.228 3912310.858
2-(4-Bromophenyl)-1,3-benzoxazol-5-amine 10731.52559 11479.09058 11986.63311 13884.60197 13613.12085 14367.05576 11540.65905 13201.15064 16065.70573 15918.46051 18233.75135 18283.18715 286.1052197 24.96668943 26.89871335 373.9015672 389.1264282 62.33850363 103.5136131 283.0310349 240.444713 9.808389044 66.5779681 52.31130553
Fluoxetine 41331.61521 86302.34185 48024.55 90255.44 41692.69271 84063.1611 17817.61545 17945.55444 16022.31163 17793.79501 21527.54383 18782.79974 121000.1629 123116.3188 122087.0292 131334.1724 122893.8981 123220.5456 205527.6379 168788.7002 200165.3451 199600.2871 166728.664 190848.1839
Roseoside 5088.740464 6166.246384 5468.892158 5223.015213 4776.378091 5308.678115 2910.176102 2488.987151 1191.50925 2939.307654 2497.382312 2142.059171 3033.696928 2578.125528 4102.376811 4081.490335 5743.307118 3050.342645 494.1181938 520.1694272 309.9917928 774.8266451 74.30970869 297.6491898
3-Hydroxyanthranilic acid 675.8600793 692.6240145 1827.307769 747.7313822 1161.937997 658.308404 507.3690471 1330.297881 782.5235683 1627.853244 2213.909509 609.8465177 2432.741123 2912.635626 2550.628177 1786.445047 1889.241402 1246.337392 1009.526938 1795.087147 2509.60706 1155.722314 2118.169847 1177.075209
Tectorigenin 247499.1229 253608.0692 723004.2158 256531.1161 241241.9684 247530.9338 339373.7846 355189.833 322728.9987 176857.4319 352567.0908 1814.80623 1139490.791 1163612.056 1091450.957 1204804.253 1134889.447 1133275.136 144363.35 103565.0447 143145.8138 118188.8096 154970.038 111408.3409
Oxyayanin B 2298.389345 2015.428113 2398.36633 2183.438783 2097.577579 1935.442694 2537.718084 2700.984512 2375.924584 2173.77493 2580.633288 2584.861415 232.71759 57.97653256 462.0285228 199.1973686 335.0111763 7.55417906 93.6353964 17.07371157 133.0572416 96.00194912 24.07503395 92.62404658
o-Thymotic acid 1905.518828 719.1566504 2108.329018 2612.545266 1954.396723 2113.591506 9071.362173 8254.665294 8112.151951 8460.508037 10300.42926 9870.350032 168.4876056 26.87365544 434.5270363 92.21401339 599.7937278 254.4452594 363.4538889 268.0797182 141.6146827 423.2627797 262.8102957 329.0729512
Isoginkgetin 32889.18554 58666.45484 57705.99054 56269.61291 69895.96857 61287.604 70997.20926 67651.91317 66089.75752 55878.94971 65055.04221 64156.46147 33250.57236 30094.94926 38195.55412 37428.19119 6002.032094 73517.43683 43920.45966 45729.8678 38715.90704 47097.04879 40066.72098 38323.64069
Protohypericin 159062.548 162177.5401 163990.4371 178109.0413 178562.6311 189640.963 177089.1513 173181.942 162406.8424 165774.2715 166504.4423 163824.8178 26947.88772 19316.83047 33426.81457 3267.787136 23055.69134 19504.00591 2043.865481 1982.70218 1216.480727 1406.380495 1215.181143 588.7125504
4-(4-Hydroxyphenyl)-2-butanone 781373.819 817586.8474 779936.5263 838278.5949 761954.101 814373.7792 2045954.677 2086122.982 1952339.019 1983546.258 2173539.676 2079078.514 1627646.234 753707.6824 1584576.474 794714.5363 764706.8083 759244.2754 72623.01558 68056.26603 85408.14775 71336.70035 69074.46092 78560.10014
4,5-Phenanthrenedicarboxylic acid 1823.465602 3020.341223 2510.57257 320.8035496 2196.287176 2164.415821 3226.882134 2089.823562 2140.678066 2633.229019 1689.900015 1370.175237 43928.55274 45638.35956 43625.84879 41817.26061 63182.48214 39507.44933 33438.64219 31121.03415 30660.51873 31738.23487 31379.67718 34579.53728
2-Hydrazinyl-4,6-di(piperidin-1-yl)-1,3,5-triazine 201.1944028 302.0548835 588.788054 508.8266901 280.2741014 393.9925768 980.1402296 1617.901538 705.0923577 710.021231 1226.048171 1527.306134 56.06663064 212.2910623 140.7842877 133.5960168 245.5231474 174.5609463 144.4241016 88.5623989 17.11374321 74.39574027 55.79673568 19.49126643
diethyl 2,6-dimethyl-4-oxo-4h-pyran-3,5-dicarboxylate 19452.56342 18392.07538 18716.03302 18239.02693 18087.44022 23366.56311 28666.6577 32823.16744 26468.72081 30283.51315 31636.34263 30916.39019 9381.170133 8815.858445 8662.298903 9253.632238 8352.121679 8388.691715 20752.36882 19091.05217 23318.90132 22120.45608 18441.92002 21480.73568
[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 29433.08558 28391.92528 27397.96938 28328.3423 27412.36555 27086.61476 98655.07179 96802.84342 95162.49032 99763.2208 97921.18316 100196.6138 350.3411395 2791.415261 1629.621073 1651.208695 1237.018358 2313.762606 582.5007931 345.3082192 245.0599192 368.3754923 237.2990935 204.2681585
Thr-Glu 250108.5916 263121.7105 270533.3426 265691.432 262007.2799 244860.781 326548.9147 333671.3806 306099.8131 313515.6523 345735.1731 321474.073 23374.49268 25706.7959 21382.25322 26143.19027 23362.91061 25985.43711 27640.93503 25732.46068 28135.84397 27983.44376 27115.6863 27462.82151
3-(4-methoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate 348.5456841 417.4432877 300.3494247 350.9886729 439.0533354 496.4489133 507.1377026 525.0298802 719.9869938 377.1304588 237.0139116 547.5716061 11119.68961 18608.4964 9392.122208 11465.90565 14169.00744 20576.49045 22553.38487 1844.530797 19951.10746 26843.7341 21057.48956 20234.06631
Myristoleic acid 297.9740197 390.556863 389758.212 7429.185131 384728.1957 390473.1454 105.1677284 428133.4883 412388.9055 419322.2981 446541.2597 429396.5226 355779.7639 350794.733 351943.154 347936.1894 342024.2476 342910.387 26678.08586 49045.19364 35346.24501 31578.76767 54198.3069 46405.22749
Ethyl linoleate 233166.4348 248388.2987 247794.7533 242636.0976 237437.7687 234076.4644 144205.7393 143291.1492 139306.9611 148400.2289 151701.1288 138903.3152 109796.5093 103322.8938 102216.5262 102850.8548 97315.15572 99115.09224 95626.3583 12373.99565 87977.69048 84274.29297 82772.3931 90477.70671
Arcaine 19.41686734 293.691585 10.10914822 309.0430018 239.3544786 343.8085714 183.3701272 259.3993414 12.5131996 11.21877173 193.2553822 141.6692419 7417.021305 8217.223675 7623.559362 7794.000608 8053.066426 8147.936918 4908.335726 3311.519295 2619.841205 681.1751757 4191.443346 1355.503218
12-HETE 8294.218983 11504.49534 12162.71822 9696.734661 9302.351018 9916.090144 644.3303125 1800.214163 850.5183738 1118.261934 851.6257342 713.0017967 2778.860301 2626.221197 2634.693035 4085.565554 4226.087279 3109.988353 1669.393423 561.2216452 2160.620467 750.66887 2560.038203 984.0240334
Glycidyl oleate 11878.32698 9197.248291 8837.707711 15897.36803 14257.11351 15146.675 9546.179374 2677.999272 1754.896478 5332.581634 11432.50877 1697.676133 19228.36844 19028.49778 19679.48681 18959.25049 17695.76192 17329.34844 4093.980042 10806.18337 10046.55734 11531.99785 10312.08269 6257.266322
Acetylglycine 8318.75992 11166.36505 9829.520844 8716.418462 9789.089629 7296.013337 11529.20051 10229.33696 9376.326915 10197.75697 7954.810738 9078.789873 12006.64026 9851.323988 9999.637162 9860.086296 11056.28286 10134.46766 10206.30775 10131.68113 11065.4792 10979.83449 9076.20173 13484.35057
Cloprostenol 71277.46905 58065.52934 54170.38144 58203.34173 56688.14985 56370.87479 36073.21654 36578.32449 33365.48404 26965.58244 27506.94843 24560.11158 9344.986905 8296.595229 3534.084386 50.51485231 5021.094995 6352.220439 3008.527193 3532.534605 2544.778115 29.13745396 2892.910472 3178.129309
1-Cinnamoylpiperidine 17025.76211 31448.49874 25218.64295 30501.83732 32957.04115 20340.63809 3553.744469 20176.55904 19925.25681 1574.273771 25311.29552 691.8880006 60937.1134 85181.66233 93898.48131 1793.887194 53985.25372 76656.90699 140766.2949 123056.8547 142538.0219 111423.0784 131599.7512 153899.0711
(E)-1,3-Dichloropropene 7246.592615 7553.259667 13055.77075 7939.462231 13336.01672 7526.190455 14532.49191 16229.82576 10928.02159 10400.34499 20557.02319 23249.23022 24793.34001 24681.2482 12776.14996 24215.18247 23900.81136 13766.98765 22997.22493 24960.28249 12795.06656 23787.33558 22644.94243 23031.23601
6-Ethylmercaptopurine 53727.8376 53293.86925 51244.41762 54438.05475 53702.66346 52798.30103 105878.6616 113153.3167 108615.3491 114698.1835 124048.0571 108836.6877 4832.340062 7507.672807 4344.501793 4762.905268 7701.506344 6219.044657 2457.299439 4559.014332 6059.718525 5329.956697 4999.218474 5447.688772
3-Methacrylic acid 245.1990298 192.211703 137.8662186 194.0982323 41.52489583 50.01852097 243.5663111 1250.281198 34.68290079 27.84078303 141.2488561 907.337823 40221.87636 44108.03943 38476.54045 41730.19996 36923.86788 36127.19187 52296.0983 49314.13322 53108.50764 48837.49599 46602.02215 52992.54865
Tofacitinib citrate 1529.72546 1115.826282 703.7922765 712.8604736 1741.686749 8669.862423 9129.572421 9869.959257 8390.050208 8765.124679 13246.96408 8920.169403 146458.958 138532.935 137421.0166 146515.1424 135469.5632 140426.7224 56657.4979 49308.44979 56967.44864 53180.6089 52961.12049 59838.14749
2,6,7-Trihydroxy-9-methylxanthen-3-one 50913.42439 161694.4779 161898.7679 35065.03321 49804.43255 61167.89207 39310.92194 42428.40258 59217.64856 46246.32367 66142.30203 174028.55 137706.101 88698.99392 141286.5909 91755.70437 85671.8441 88750.57381 23370.23945 22027.9482 23611.90286 24984.79359 23505.58189 22557.96045
Suloctidil 2229.708753 169670.2751 713.1392524 176770.0793 753.6755783 171752.6339 380.8307504 188317.8271 550.3660444 184442.1569 196414.6278 188873.3825 156492.7942 154301.1479 154805.0047 153042.487 150442.0215 151160.4727 120433.8759 113805.4699 313.2661939 896.1857616 98.27933133 117777.8988
Oxidized Watasenia luciferin 4477.170548 4559.324638 3781.01197 4833.080295 5681.404618 5314.182776 9823.719633 8979.374192 11128.54502 11172.99475 12180.04689 13870.2027 391.7987877 279.6416704 419.8220996 391.3722724 293.2197364 474.9867104 406.480978 136.0674777 207.3439106 490.6123548 600.5761901 110.4687739
Aminopterin 17348.37477 2821.443726 804.6704005 224.7452564 1494.114864 773.6867545 1104.248215 555382.1904 1751.370215 694642.9701 13685.23839 15223.46433 128112.0614 125523.3361 127900.221 132460.8047 126680.1055 134595.0159 41634.79491 42355.75403 41270.09946 42580.58158 43280.78316 37820.55612
Nicotine 123527.1136 278793.8721 254710.5674 149329.8314 270446.0467 75848.64671 122125.3556 71504.55447 203900.6988 251817.3797 219848.2845 88369.99875 432354.3645 388924.5388 412786.0162 379358.4996 84436.13784 370636.9513 222145.1439 274430.1315 242429.0717 313908.403 294761.5336 315823.267
N-benzyl-2,4-dichlorobenzamide 5855.189089 7278.549058 8481.474998 9918.806185 8958.05268 11615.02527 19449.01474 24027.3732 26159.18683 28911.28951 36033.55823 35259.14982 5170.306105 5695.703616 7014.021729 5835.128455 6090.398474 6148.744438 8398.767444 8493.232183 10764.31854 11459.21775 7227.595471 7889.293802
(8aR,9R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 21361.71203 25639.76565 22836.25356 22102.95362 23739.78212 22004.95905 26036.28562 26059.86846 26294.01245 25523.01914 25035.54063 25165.98093 3292.921343 2660.334 1617.543119 2526.936795 3006.450347 1319.233884 823.7624543 116.5417409 167.1427323 230.6070249 302.6425009 944.0433874
Celabenzine 445.8103971 228.0901595 87.35027052 233.3923614 285.668607 167.0206032 409.7971415 439.2439622 161.8448034 656.8370476 557.6180029 1096.131912 1011.618465 589.7909264 1936.276586 2900.519654 2040.149759 3002.861214 452.9189028 339.2266347 484.5610758 463.6944124 355.0844367 199.8064043
Tranilast 15145.22125 14466.55039 17843.53463 13863.83155 14568.10616 14943.15124 15251.80971 19146.18379 16418.89494 13413.7852 18213.09266 15832.99487 132458.303 139891.4533 135064.1946 134860.4558 134307.6989 133620.9378 56367.33134 51172.323 54181.94107 56063.25154 54683.80969 60251.8353
4-Pentyn-1-ol 5297.058725 5129.750948 5235.061177 5651.13975 8969.916681 5489.932443 8949.161966 5464.868809 3596.979756 10010.11159 3952.256558 5504.347243 394.4249932 1261.451746 1366.148363 1542.634261 563.5474092 710.8694928 900.1463013 291.3768917 263.4044041 1137.796498 408.3627828 1044.185208
Ipsdienone 703.6236542 935.2241498 773.6169232 820.7547691 539.7103679 875.1982003 773.9839587 661.3711118 789.3596606 798.3869521 699.1879601 251.9685551 5237.630477 4037.888415 3613.447727 5274.108353 4731.894977 5233.010527 4753.994936 5359.272955 6714.987402 5678.967073 6562.406662 5618.02062
2-dehydro-3-deoxy-D-arabinonic acid 26538.88095 23192.73405 19374.17774 14182.69209 36390.76455 37142.45317 15189.98342 12283.02314 28336.34322 33596.07872 8561.531239 17398.45992 5611.228865 9524.877046 19956.45439 2489.717461 8608.99344 14659.65544 60979.16897 31022.04927 30383.93296 48226.78442 40460.23992 15876.41506
8-Prenylnaringenin 137.867168 79.91084233 79.49644892 12.22169718 74.84706183 75.42746655 69.03354089 65.00899504 90.58939081 54.79817942 58.79982558 111.2035168 2045.381013 1451.335524 849.7379293 1899.822131 2264.782516 1269.741131 179.7490217 213.9877264 70.78657466 92.67586758 48.73665038 141.4618969
Cynaroside 24544.19521 15446.00773 6173.952814 26669.71403 10187.68719 24280.14492 20937.53645 9443.832406 1525.718392 25607.35593 8110.59513 1268.843388 207866.2867 210271.916 13717.50604 186185.9827 85163.08888 74153.6896 103185.1312 127787.5112 97089.21308 86922.87943 135164.6974 99857.92853
Oxfendazole 1527.104557 1274.848007 717.2673833 1597.94321 2283.538192 1771.577146 216.2688872 41.65931926 211.3528232 94.48022675 295.9347882 288.5462716 101.524255 219.0598559 170.6914617 149.6945302 241.1211944 278.2621745 193.3875964 93.48474872 175.408875 317.8610164 208.9555519 74.47562336
N-Acetyl-L-tyrosine 164493.6856 175810.0694 191799.8382 190364.4181 180257.1699 179000.9964 255850.0826 259035.8726 229720.2514 223257.8763 252801.1084 229808.109 15545.89103 252.2862786 15273.57293 30435.3763 280.3325297 281.6088882 5839.347137 13951.19954 176.5659367 209.6514128 7610.947288 8552.680048
Sinapyl alcohol 17226.90166 15768.42328 14629.64482 14370.64387 15171.28819 14254.37257 19690.80814 19002.4917 19054.06569 19389.45945 19708.05994 18835.02024 1726.764393 1035.874319 96.4273508 940.0761234 600.1709756 783.7381749 2368.789761 2442.919544 2619.073502 2154.43292 2446.571781 2424.910815
Sitoindoside II 281.1149644 114.6653938 991.9465396 731.3365164 738.0241839 689.6454605 1041.332389 734.4167461 1385.982967 680.8812212 1206.959361 1390.701533 2394.410495 1678.016646 421.6769509 1925.202266 519.884292 626.5064245 909.7746656 202.5167472 533.6626815 2446.004092 2260.685264 515.1682723
Perillyl alcohol 52404.67967 58158.98411 50887.47959 52630.23274 51545.55236 51427.30278 43946.46906 47110.12433 43744.24691 45356.16807 48173.64039 48766.64233 23426.39065 24725.71515 21491.34577 24874.21894 22601.39548 23428.195 5347.673008 4560.914135 4130.316777 4831.123324 4690.174258 4923.87409
Ethionamide 123.9267902 140.7252388 177.8940577 322.8722859 210.4717544 167.9860106 5350.531098 5111.90743 5140.106683 4911.983413 5136.183722 4536.353759 353.7110409 400.3174483 1190.097598 361.958486 697.5076363 479.9304033 561.9766887 7.740152262 6.676955294 153.25619 257.7065949 67.78999663
Trigonelline 52558.91138 61478.21976 52142.36091 50476.28281 59113.36235 48549.45888 95116.12536 85523.17804 91961.12867 81846.76178 89232.84502 86241.40266 319635.3598 315006.119 311840.1733 343737.0794 274684.2043 299499.2674 252142.0976 266433.6496 245522.6357 279064.8014 248687.6473 269075.2639
Pipecolic acid 462.6231349 36.23153161 42.94024329 347.8466253 421.0446612 56.53925428 486.8029497 457.2533334 506.2213605 284.0527517 623.1275364 345.9656673 22927.18022 20214.55455 21159.25879 20782.90226 19723.69639 21716.2733 57071.67299 55761.05349 62819.97117 59281.30153 58746.07522 60502.48542
Vanylglycol 1483.218134 1541.205087 643.0670352 389.9174612 1514.440068 1500.629217 121.7197167 488.1331987 204.1449033 235.2500458 145.4047825 129.1270254 25514.2409 24455.65527 24170.75487 24793.97812 24434.34505 24065.4822 22.6494592 2090.294451 2294.686537 2085.7937 2707.882742 779.1699292
1,2,4-Benzenetriol 19081.40235 20144.98514 20290.36391 20326.93888 19674.88088 20960.25391 22541.84627 21170.62587 20947.38473 20316.46731 21213.51012 19936.34583 32630.93215 34335.7583 33084.35834 33399.43027 34688.24688 34278.5136 8342.29946 11983.43134 7226.868181 9626.749941 8697.764132 8202.722843
Sesamol 666568.3368 653915.9883 642725.1593 667189.0903 646087.2585 632620.6213 494678.1973 480119.991 453534.6236 466424.5505 478290.865 473058.6484 93571.26408 82030.51518 83989.60966 87640.13282 83175.74492 85589.68753 27344.23404 26687.97278 27611.3061 27468.00933 26427.83117 28867.57341
2-Phenylaminoadenosine 4309.862952 4768.747644 4019.484697 4256.479502 4627.09807 4452.946558 3790.039295 3736.766003 4865.138158 3638.416452 4219.156738 8816.260578 677.7689443 1921.360725 1717.199682 2144.449661 2101.494514 2596.828458 3288.809336 2947.285388 3675.177895 3619.339796 5878.008157 2856.666077
Butopyronoxyl 5327.864151 256.4500302 527.7292208 2088.67133 704.6676764 2802.390186 243.7337574 1300.707797 1027.043702 1008.994339 1163.35227 1205.941202 17811.76304 19225.72695 18234.41395 22086.49545 21191.31911 19924.13686 15995.75941 15349.4209 17341.65359 16921.20375 17151.03364 17254.99008
Sodium benzoate 90591.86827 103531.5907 102682.4023 98644.2246 95874.691 95789.65768 99890.4227 94353.83903 96459.37713 97581.90352 99516.95059 101163.8602 73737.85419 69331.65812 67870.07686 74487.17912 69863.8582 69401.64612 25326.60186 25089.35753 27054.00732 25495.27463 23057.8413 28110.49432
D-Fructose 12947.4784 160109.925 149447.5385 142630.2553 149602.9135 147010.3945 956852.7326 1097681.119 832875.0636 1008119.946 940666.3772 1055026.872 324406.1084 362196.1361 321677.541 432598.3595 367573.2243 342743.1905 2389.80602 9950.028155 14618.28835 8407.298903 7697.844887 16830.36561
Delphinidin 3-sambubioside 2126.807919 263.6403557 174.0421074 3063.005338 1714.3353 2233.151111 1774.29097 618.945506 1805.696679 450.9815408 2971.1427 1640.55152 86409.57578 84988.65976 87935.42448 90715.39935 88750.07513 96023.67435 87928.9626 40928.07278 22711.094 74960.9303 70160.00806 80828.23454
Euscaphic acid 647.8267902 1310.983857 1113.808957 2009.401069 1830.990523 1939.681809 2030.282703 2091.267441 2683.715347 1502.718738 2185.617448 1304.645523 23780.82592 24280.89783 21379.59445 22886.68089 22775.18822 21835.47018 19708.11913 30882.53466 19749.31909 17976.71032 18546.38661 19707.34879
(1E,6R,11R,13R,14S,15S,19E,21E,23S,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione 24547.97009 25975.15662 25374.92083 25896.07378 24644.1907 28575.85263 71265.44856 75666.34877 67326.63734 68034.10685 86725.61521 70766.58269 18165.42006 14875.90985 17834.06436 18024.60446 17556.25038 19017.19773 7605.576839 4691.997623 3014.964206 9766.992975 8611.619018 994.882329
Equol 18367.65065 19066.04178 19401.73869 20482.82811 19130.50235 18115.85284 16877.45762 16582.01607 16749.76503 18719.93478 18736.91973 17265.11908 359.232073 165.6030913 76.29065964 763.6999411 390.7732585 236.0201905 7127.907652 6798.038677 6951.912536 7160.223706 7254.304159 6673.942447
Esculin 50.77832628 44.22399937 20.35569898 64.02718002 31.39863467 21.25760963 102.0362287 83.83084659 675.0346299 107.3194594 101.3672298 36.83878679 10732.25435 10288.51317 9558.514866 10484.18063 8704.715788 7861.170006 46473.43851 45111.12934 44948.47915 45557.59511 42495.35516 45572.10693
Sulfurein 247.4112614 120.0976362 1527.616988 1573.512404 2178.498949 2782.330323 102501.5547 16369.82411 1571.700022 78953.96617 5774.913123 91473.30339 1747897.582 1834728.438 34442.96402 1848036.698 1656552.319 1655018.34 2258642.187 2155381.324 2186123.706 2305292.92 2160218.004 2168192.434
7-Methoxycoumarin 498.7308083 76.5537505 311.3406592 306.850385 266.9316108 32.08410483 286.3392334 83.64409313 259.0218319 192.0416946 256.2713742 309.7106462 11330.70723 11014.60033 10637.74145 12124.53584 10729.04161 10716.66388 32106.46226 28188.60971 31624.37064 30032.18359 28718.02503 31650.40647
Scopolin 353639.9302 318605.7852 313607.5728 311336.3292 334758.2421 305079.2376 304395.5286 310333.5699 315861.9484 356869.7028 347917.4114 296279.834 260573.6616 253043.1622 254926.8824 240727.5402 284530.0596 243087.3203 68713.46197 65377.78548 66662.68517 91395.74405 71626.30106 66633.49267
Salinomycin 207.1574224 116.7793518 73.13782374 158.1177274 5.750162247 10.67909822 8.885130516 74.14651955 14.83097807 112.2366708 123.5049846 4.377454986 1116.135136 713.717813 466.3361441 1766.286837 1538.766861 1206.396342 679.5017962 424.7577779 867.6258675 603.1905997 752.6563471 766.9529142
Alitretinoin 2967.037454 351.1233425 18.69481478 299.9681819 490.9580276 155.2883086 345.6851349 216.180672 24.47336576 324.9507592 97.55376352 247.7933383 42487.44614 44012.49087 40754.30675 76683.23511 43376.55609 41324.63506 71709.25064 82761.96783 79210.09359 80748.88858 80853.53426 78397.39439
Acetylsalicylsalicylic acid 96125.85514 96600.34879 95811.98956 103299.8799 91801.30933 109642.6992 100645.7841 108982.5254 99737.8664 103557.2878 124801.6662 109086.0429 94512.70329 119221.9466 89951.44711 119819.0917 93069.50789 114105.1088 14196.9338 8492.950221 20298.15212 17770.38472 24666.12658 17625.06527
5,6-Dichloro-1-beta-D-ribofuranosylbenzimidazole 22642.53634 22654.07306 21662.20584 22520.11983 21808.98223 20587.10494 21095.11302 21576.78323 29083.70804 19908.18447 20762.13185 19746.26508 19146.02719 19592.14535 20346.93324 19765.85663 19769.61923 18970.42433 19205.86751 19763.65251 20320.52438 19180.83881 18663.56832 19137.94247
Nicotinamide adenine dinucleotide 15656.55815 16539.10615 15600.04208 14931.84388 12937.9779 13526.57592 13065.67436 13611.35292 12621.98154 11707.32644 11332.97676 11370.53058 436.6826259 92.5300113 305.5267962 642.6063989 137.0494998 348.7354513 39.93635889 36.2267184 41.24593144 74.19923469 243.5456406 74.63556432
NADPH 0.924772762 0.243290574 1.44519221 10.60554236 2.069205276 20.73190482 0.5254697 15.00754896 1.103507702 38.19385026 15.09626412 1.478436358 9.891792066 8.394655916 2.076597793 35.61406506 2.14954688 36.08695184 19.02168927 16.52206809 7.88371725 11.94944981 9.639982313 4.347693023
3-Deoxyestrone 299.1406121 108.1994912 47.96626074 652.2429082 201.7348396 613.664931 407.7533346 1213.033268 1166.689939 784.3780762 1439.969953 827.1202518 5617.502922 7668.078112 5275.132033 7589.680201 7431.320326 6593.944589 5446.414768 5610.471919 6317.383595 6120.210797 3530.644241 5693.187306
Tetrahydrocortisone 73.26229022 9626.748173 10827.6142 180.9152022 120.4280926 56.06836128 228.1370272 40.94427694 128.8558572 102.7589284 222.4065546 122.3548667 246189.158 236879.1809 219361.9991 241204.8663 229730.3454 226868.581 135466.5938 123682.754 139436.1262 124941.3935 123370.3268 129949.3955
Prednisone 4372.769641 4829.705421 4591.997966 4926.448586 4230.876642 4303.493693 2156.44481 2422.474276 3904.388262 2212.625372 1209.358979 2886.504892 2461.634918 1451.028789 2512.998134 2297.646198 2775.316883 2582.009981 192.2267613 118.4589115 320.9182977 68.65278538 125.8626265 387.9545443
Tetrahydrocortisol 99258.92938 93145.11536 110802.8429 129066.5763 92731.69626 105423.5156 60431.34498 36349.46679 58831.23507 62014.88881 68340.90267 36740.21054 39.21691471 2.273439519 17982.86918 7.505622072 12.2918624 7.440368025 39130.04328 18036.52481 12686.79881 12773.48445 7826.688431 19927.19153
1-Octadecyl Lysophosphatidic Acid 7477.151005 7435.346202 7587.797922 7836.710516 7211.539021 7702.280194 10764.42906 11711.18485 10654.55655 11482.09086 11723.82825 11519.57021 16984.12627 16544.48137 17535.89907 16218.68128 14062.86405 14395.40582 20074.28201 17754.63813 20685.3735 17800.45669 19135.10835 17614.09267
Nanafrocin 22916.65983 25158.40562 24550.55998 21325.58943 23162.09345 24420.99236 26656.84234 28366.79178 13214.1543 28119.46032 31105.56892 4430.430687 90618.87395 87591.64736 108516.112 89744.32188 94436.79072 118195.2476 57241.19194 51015.72998 54561.17564 46065.84247 40731.97104 40240.41696
4-Methylesculetin 90475.65858 68542.22292 74156.59735 72135.93202 86277.50803 65420.45157 41778.82195 42247.44281 39788.50068 39434.71076 45167.82457 43490.1062 56247.84187 91738.09888 55727.27183 94547.20544 58314.77314 57227.68697 15169.70865 14312.6148 22254.11643 22225.05721 14854.35523 15458.3248
Isoxanthopterin 0.696293536 8.361451168 14.03134791 11.333376 14.17421389 3.260036164 27.07185577 9.188014097 4.120861461 22.75906157 2.090365896 59.11121737 67.5547639 109.0247505 41.02890249 25.98900986 60.08791786 20.01336349 1634.509046 1688.16146 1647.013413 1669.919818 1578.641893 1754.610591
Prunin 2511.814715 3198.582391 3132.24743 2775.189199 3709.163596 3247.311079 4596.578752 3683.048783 4392.400113 4179.846597 1633.514683 4206.252762 2114.266762 1650.53516 3393.008882 1928.524365 2708.213587 2329.610818 1884.256653 1643.358242 1747.492062 572.5551889 4889.857467 1327.618756
Perlatolinic acid 4128.568699 4087.10155 3944.557351 3113.868347 3709.054219 3766.538457 4228.767016 3601.035637 3984.381196 3970.977099 4330.577373 3988.162456 6427.163438 12886.34116 12370.57015 5796.488208 6545.567981 5942.945654 2358.921173 761.501627 2537.566519 1462.462852 2437.922068 4299.948326
Myricetin 14858.42174 15604.0502 12505.70881 14286.11972 14639.32794 13858.52227 9107.872978 9301.507251 9436.052021 9777.984545 10381.68955 9929.7841 68043.04267 64592.4268 74830.60044 77307.09363 69578.24041 68602.02231 80529.60474 83075.21043 81267.70458 80172.92726 82966.02974 83356.83808
2-Aminobenzaldehyde 252.0662492 206.6154068 264.9791752 136.3287021 206.705793 202.7721181 224.3815352 174.3836217 258.3191287 36.37523823 169.0289679 51.40131456 1573.823423 1298.834294 2063.361912 3208.791514 861.523985 1222.746088 4702.403624 4836.700833 4487.905817 4266.938341 4280.336428 3995.484629
Pro-leu 9753.587376 9911.241532 9315.405133 8615.346629 9970.188385 9387.71393 4542.570229 4806.030888 4257.450267 2660.062334 2488.986007 3177.530455 1186.567819 1281.509508 1917.225567 2600.838677 1751.344446 1490.764218 818.0666236 846.6093271 740.5744475 554.3035609 698.5097723 539.4090195
20-Hydroxyecdysone 151189.1829 154076.9116 158726.5402 160338.369 147717.9166 154808.8161 148738.5595 149048.0496 136789.0706 144588.0408 159157.0107 151789.386 536852.3096 549849.3896 514258.1564 538355.3566 523643.4623 516279.6469 170012.6413 405033.6945 438685.8893 432897.345 420502.3639 456299.4996
Dopgal 6272.802727 7812.525067 7564.997932 7895.437697 7358.093453 7557.71794 7793.904092 8037.455527 4519.193392 5982.74977 4445.543063 7290.151296 14596.32582 3625.979998 11517.58077 11186.12151 3587.68233 15235.62976 12155.95996 23446.72232 12769.44922 11683.35884 12022.50425 24214.70934
Galgravin 28504.38458 33375.0139 23502.61881 27093.58549 22454.24606 26405.62583 30424.4393 31146.86673 32507.02776 31342.51323 34940.60705 34347.24355 12474.74698 14866.97277 8389.913163 11033.42805 12346.28174 9798.892184 16998.44087 15133.02909 16794.59968 18856.8451 14507.6666 12650.57017
Cyanidin chloride 399871.227 386284.6782 359087.0611 365668.3639 379678.3308 352992.1765 449063.4624 449157.6321 438842.8453 456916.7443 441338.516 434909.0859 3869.51257 4978.835796 1872.44115 27696.72434 23595.28436 22534.35772 95.36728805 318.7269014 3601.615551 10129.9599 10238.2898 6725.228681
D-(+)-Cellobiose 60209.96246 62929.25318 65157.39472 50742.14077 61034.07098 61500.26473 55768.90227 51010.18597 44193.23966 46732.56605 45803.24524 39821.38532 16887.69808 17639.94263 13265.99635 21013.96045 10637.6498 13099.93876 24614.84668 26545.21399 22963.0489 26407.24451 23359.89609 27599.54421
Gallacetophenone 16435.50703 19569.90134 20243.21741 18008.06515 17201.67698 17821.44774 24183.52512 25616.98934 24187.17882 23576.52046 27326.97362 25525.22398 14332.49825 12661.55184 15020.21475 16640.80026 11449.51138 15003.37087 10292.45414 9034.088598 9675.834631 8613.573857 7609.842664 8672.901463
Lysylproline 1684.717567 1521.951144 258.8090614 730.8538856 634.4833339 122.3277017 421.3702469 370.0862382 215.7186728 737.5703071 986.0708764 328.7313097 59342.6709 61311.14332 56981.63314 61737.35895 59942.15089 56651.8304 95779.53925 88178.96258 95694.02663 92265.16796 89468.78927 96832.98782
Colneleic acid 44.28253155 46.05863075 18.59032872 30.46609653 88.43564287 96.81332052 26.22642052 58.88077019 247.4638642 28.22707833 403.2363262 195.0459752 1943.431552 5743.250701 1619.035766 5180.598392 3516.448448 1857.161994 5357.580187 6247.269485 8568.65221 5656.282527 5316.283233 5582.819621
Methyl 2-amino-5-bromobenzoate 817.1382747 975.4185581 1259.15532 930.2596264 907.7812034 1401.50968 1533.306294 2416.903761 2134.5165 1673.963644 2688.849684 2842.618295 178.8554369 266.6875206 218.0723794 125.3035021 144.8663411 272.295527 63.52241926 247.2328007 31.97237056 107.6299623 13.92859564 51.91580013
Erythromycin B 5.948953408 410.2182369 300.1004759 8.317022448 13.51513222 384.4184482 365.9874505 421.2412747 335.5479644 10.04979732 8.086029614 294.0334164 1742.250101 457.4940312 1698.588709 1384.963926 1588.333615 2559.577564 5846.011907 5584.484642 5627.309463 5717.259841 2870.193981 5587.717923
Osalmid 30038.65206 25255.7494 21239.93274 37010.50175 19254.71348 26201.39851 11373.65433 9622.769146 10818.94835 15185.40297 11888.46169 11738.56165 8188.725629 7274.463769 6697.798457 8238.936056 4916.292964 7801.476491 1555.9191 465.5714119 1033.702455 3306.912287 1876.244336 2874.766582
Sulfaphenazole 6587.090384 7342.771087 7962.28795 9316.223858 9170.687511 7435.494009 7242.722499 9481.790727 7565.976898 6048.765296 6310.419305 8700.476191 453.4319719 635.6564476 759.5590439 1057.207383 520.2670114 633.4622249 402.4428953 278.3671872 466.0345612 501.2264647 53.03283127 489.1244668
Gyrocyanin 96320.8245 83768.56744 78521.72768 91479.48041 92017.4698 84556.70672 80074.40793 83548.31558 74284.55185 72868.50974 82964.9982 75180.35185 4877.646278 4039.6464 3840.863389 1669.036056 1315.085088 3373.139799 2742.514673 2611.170224 2010.827291 1779.379734 918.0398514 2920.536143
Phellamurin 384583.7308 389832.9329 390451.3743 488950.484 382692.0336 395387.8944 464938.8081 478764.0177 441012.0724 461193.1161 483296.1687 457164.4703 7858.602052 25711.98279 20303.7547 6406.624144 11112.38627 22798.50036 5677.423947 2796.869514 405.7150554 14036.42237 2288.352578 3161.946667
Kinetin 28.67633797 5801.906121 5124.576633 6957.61084 4073.044971 5993.176552 4495.426296 42.67686237 4501.245137 5280.251451 6936.501412 5526.332846 50041.44217 50488.65622 55066.47562 50985.92234 47732.50835 49054.10089 89168.27223 77613.40434 85706.44476 81288.81231 83377.03079 80290.9515
Harmalol 117659.5507 116398.9885 137152.0174 136098.2694 62251.32006 59698.47723 152834.8316 143614.9194 127845.0124 158649.2888 169012.4852 148853.4569 2143.745532 1557.094344 1031.207448 1250.139234 1207.258113 1945.808643 569151.2909 506774.6317 266463.3253 10405.95647 546631.8262 9774.205879
Flunarizine 604.3198889 1421.894784 2123.655615 3004.041973 1647.337468 577.2395307 3867.529501 3622.758146 4154.617125 3195.332392 3412.55835 3343.80006 6213.931125 6067.938837 6591.089502 8685.264522 5387.865944 7414.255885 9012.372267 8711.257592 9297.998666 9939.952098 10005.68838 9557.494629
N-Acetyl-5-methoxykynuramine 36411.20477 37440.22669 35102.42154 40413.17791 38144.18599 38469.24232 119638.8912 118771.3758 174887.3894 119478.5468 122965.6475 118008.6488 207772.3602 218770.1791 212604.1002 241734.0985 234418.8115 206486.6743 56351.15741 60594.71009 63654.2892 59072.2979 59382.32442 58535.61992
Acetyl-N-formyl-5-methoxykynurenamine 2337.859195 1760.088945 1943.971886 2400.199131 1683.845314 1722.089523 2993.048744 2956.455412 3393.287002 2772.526172 3693.628913 3387.650653 5833.907528 6382.192728 7785.668891 6050.152717 4499.595485 5741.436209 2217.580042 5538.541195 1959.850502 2417.468453 2347.329282 2877.428624
Oxeladin citrate 121.7260806 97.17244533 183.7395208 112.5233141 55.37319049 185.6148947 87.19904767 104.1489625 113.0765126 271.4244889 139.1255034 243.7109777 190.1130953 337.7492056 1515.200302 1902.036204 1499.129151 3268.577657 858.4636385 1973.672803 441.5830059 49.2120142 123.2690005 413.3774595
Ricinine 29855.44778 29066.10841 24019.61242 27818.98603 27914.80625 27179.8845 38835.58815 37119.87467 35421.5975 45642.0972 39044.68651 36097.1166 62311.58019 59580.56358 57405.42635 57748.80854 56684.30992 58533.95275 61570.07625 57346.69114 70206.51767 65405.10378 59318.01541 66979.61478
Actinidine 52526.32156 2652.559779 25639.14124 23326.36883 24335.06766 22521.68322 24800.60618 44795.80986 38148.0809 36887.64075 3138.452644 16237.22625 45589.44984 42587.54524 41805.16839 84578.37859 126379.8004 51557.82428 45473.02096 28734.48075 49061.54556 42895.50228 20528.69306 40686.23813
Menaquinone 8 2634.303123 2276.862039 2723.184128 3762.64049 2403.34315 2889.302228 1499.088978 1575.501135 1082.203136 1533.364238 1296.232694 1112.93045 234.6391432 371.9810322 123.6877173 348.3485149 349.0052585 194.9861891 528.8916635 293.9893865 310.1409309 535.5884076 396.4051341 392.2052482
4,2',4',6'-Tetrahydroxy-3-methoxychalcone 135791.5554 144680.5158 136987.7535 179079.1673 141141.0327 137767.9052 129567.9981 133667.8621 130805.1213 131869.4709 136729.9621 132984.0239 8826.069532 2020.406622 8655.887991 8393.315794 7970.497428 7361.364235 11768.17603 11118.10969 10307.56919 4992.625446 11284.04628 10896.27352
Evoxine 168062.7083 165320.4985 161698.9015 165576.4902 167406.9842 169775.5017 132206.3226 139561.4846 121617.9923 131463.3446 135230.3628 143045.9341 4954.047475 6320.994193 6313.686104 1310.523644 5857.881129 5887.301186 16278.56724 1328.27792 908.5383515 306.958512 1536.069863 287.7988815
Profenamine 573.2307298 634.8462195 987.0356086 717.4904482 792.0578307 986.6225558 106.2709748 39.42495876 55.85232106 1127.250228 39.67794535 1626.579531 18305.32072 15711.8671 15164.28675 15659.97568 15569.46334 15487.49108 21527.40001 20529.36437 21058.64518 21751.25494 20214.69078 19859.77092
2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate 1973.608772 841.5881507 2180.110955 2710.227222 3028.048077 2068.209506 6104.813726 3455.17752 8682.833393 4896.406985 10542.55247 9240.353937 27496.19318 12938.83009 22919.63075 24068.2878 17475.38078 22423.72108 5565.25838 9487.678954 5019.510359 8749.952925 8762.022371 6552.524082
7-Hydroxyprochlorperazine 10336.0663 9648.633449 8921.893609 11818.15851 10765.1901 9273.135662 11544.04264 11790.07333 10057.68385 12411.46449 12969.8676 10336.00196 79605.53667 75093.34552 76346.11832 75269.31015 72509.25679 74793.34069 78870.37515 74619.70852 80290.87829 75703.55805 74688.94315 78862.26519
Trimetrexate 748.175632 537.1974055 1075.853379 2084.079258 1160.556641 1615.446978 1191.604403 1019.692395 263.2850594 1313.305206 277.1458043 329.8634053 14211.26776 12746.18657 13980.173 14024.66738 12033.30502 12933.64161 5770.20154 7801.065731 10089.9953 7793.363174 4414.79914 9101.133361
Frangulin A 16642.66665 15319.77779 16635.40899 15003.35167 16247.6768 16517.87215 22843.29754 20853.29839 21393.44861 20698.95193 22627.85727 21967.54427 84246.88224 88834.00429 84303.71271 95966.85432 76114.28056 78472.93326 3278.93173 690.8572434 747.0585771 4619.490702 4416.295292 10412.56232
Physcion 112742.8288 132235.2529 133035.7599 136308.1204 129232.4843 130606.0789 251569.3507 254305.1071 230267.4939 246163.8171 275783.1371 255130.9665 3553.299013 1094.912227 685.1262717 1482.077261 433.2845355 663.6599306 5206.424581 5258.823192 5344.697796 5598.961242 5107.140263 5595.091714
Bilobetin 3281.303986 5189.468813 5911.098316 5362.113487 5898.307019 5855.068665 8274.009841 8239.692848 7835.28848 8338.949806 8325.897897 7511.964406 3163.190674 2094.02245 2629.121872 2326.459031 2476.636218 2768.997299 1598.311879 1359.63451 1443.89991 1449.269775 1486.49475 1016.297638
O-Desmethylnaproxen 4821822.317 5014761.477 4791126.401 5013079.302 4894365.735 4887706.818 4821372.349 4854713.993 4892696.494 5035797.136 5312069.674 4896504.701 14975.37207 9846.105963 7764.303814 6018.77887 5512.452037 5927.608902 5952.744205 4601.948695 3802.859899 4352.27612 4277.674915 4152.49902
Prenyl benzoate 1518.295552 1889.424786 1716.013026 1573.346965 2216.187491 1477.697097 1218.467833 2554.465984 2068.824808 2461.837938 3795.113663 3548.873135 4861.486175 5449.728894 3075.429505 3075.437541 5729.482095 5300.121218 7429.277775 5149.250851 6494.072925 5037.476801 3986.116094 3287.501289
Psilocybine 9351.859832 5239.304765 4899.693781 6736.011536 4711.987963 9101.918062 5072.106189 9493.550351 6460.051044 7057.771258 5328.587487 7012.908146 914.7317759 85.862912 26.54973838 737.5903384 837.9934841 96.03139001 572.4425287 209.8573395 231.4639321 17.08795774 77.95474324 30.29289175
Diosmin 2038.016866 2440.120045 3444.421704 1374.815492 1436.711996 911.2202188 18800.42478 18298.23064 17989.23089 17623.13893 17534.96108 18129.40067 280609.7445 289271.5754 304441.5077 270484.1302 283830.2969 289121.3979 178449.6931 162343.1063 162056.9863 178507.6723 171435.1932 186038.4025
Hesperidin 68458.78445 63399.99327 65352.75611 71557.08965 67055.47455 66140.21982 51913.41207 47052.21954 49455.99537 45707.97952 50165.89014 51993.7478 9212.497424 5894.479707 8122.749805 7935.031697 7177.580889 5122.110445 608.2008518 1198.343241 1272.830084 1571.482645 847.5268445 1389.938699
Kaempferol 719761.2969 697515.7237 683712.0243 705856.4226 688827.0381 689600.6838 610988.6138 664167.9969 653209.527 685788.2609 621258.3873 659018.1771 204579.8683 206813.7822 188557.446 191447.8 186205.336 175407.8047 141497.4445 136703.8188 155994.5916 132855.281 150327.9563 141758.1856
Pectolinarigenin 52629.44982 53783.2662 53065.76403 55990.13943 51338.44548 82038.95165 54578.20885 43296.79666 48973.00525 50935.57638 57155.81843 62598.34858 291.1271832 584.9612119 192.4737288 1852.951137 89.13314999 57.04741007 135.5856718 84.7559007 235.5564463 331.3774871 380.8099256 344.6285268
L-Cysteine 12006.99517 11955.96179 11021.89334 11843.22193 11160.00436 11658.11253 10799.43985 11006.00309 10248.96992 10489.42027 13135.99883 11590.40569 1074.575119 702.7046315 1111.468893 915.7294586 986.4095614 1327.496931 779.4315256 893.3617323 716.7969444 976.0456812 859.6346515 1037.812561
Aldosterone 2183.738425 2227.220969 2826.470597 2372.75861 1228.462687 1873.052641 1450.609571 3055.413518 2825.245504 3083.409871 1234.715865 557.3198831 7129.237231 9248.47548 8878.692393 15994.1363 8349.31131 7711.585954 16826.42189 7132.111189 13119.01732 3103.107071 12183.48265 12493.18511
Thiotepa 96212.3812 99452.83195 93949.5228 102454.9816 93827.19807 94105.22437 79540.38777 83254.36829 74955.68092 80743.88929 80599.17864 78575.71249 159715.0915 159249.4614 153223.3734 161975.7025 160228.6398 152091.8762 43498.41563 32625.21861 52333.0863 14167.54234 42961.34492 52435.81545
Spironolactone 111.1417119 95.65569066 624.0059898 732.4948608 54.66001356 445.9673513 606.8548114 1247.624294 912.8311264 901.7641699 861.4889051 655.3529708 13871.06065 15518.94101 14030.85151 15516.90382 12749.09074 18021.93567 45041.05512 43499.77991 43594.87583 44992.20094 43615.1832 46428.52659
prostaglandin G2 2901.262036 5665.669935 1505868.163 1552702.309 8566.966599 3138.469072 1647425.934 1654134.716 1593304.014 1620091.839 1725254.903 1659014.57 1460967.559 1956278.812 2169918.933 2060288.57 1776953.279 1812561.917 1057859.78 999637.5887 1035108.513 1026278.139 1026982.557 1034530.369
2alpha-Methyl-5alpha-androstane-3beta,17beta-diol 5793473.994 5793987.863 5860447.164 6040398.181 5782598.806 5868947.377 6408896.641 6434995.474 6198348.911 6302560.215 6711670.691 6453979.32 5353177.996 7379.86531 11975.79268 5229775.554 8287.170784 5174048.355 623733.5595 823769.3832 900283.6235 594410.7781 808080.4179 567057.368
6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin 18403.33123 18054.26726 13877.92865 17967.20878 17111.16138 20685.16841 22418.6349 26390.00002 8921.0652 20203.07606 27522.93701 24343.32563 55614.61283 40389.73013 45864.29169 34621.83678 39059.13691 38100.97595 13245.42909 9814.699749 20094.68067 7973.892852 17470.85215 17027.37428
Sulochrin 45619.60518 50223.55592 50620.73691 51017.6023 44737.26553 46466.38615 46649.97297 48637.59956 47384.45271 47190.46099 48716.53111 46198.93441 24729.38963 21524.11582 21342.37419 21932.0886 22417.95551 22631.10159 12856.09099 12204.90117 17752.73154 15584.90076 14892.62705 18519.78815
Etofylline 2031.014142 3077.710385 3723.294296 3860.296783 3898.367022 3829.838653 3225.942648 2703.653453 2888.16426 2936.924072 2877.950393 2099.805967 1310.680169 376.9957124 723.7427467 433.276418 1008.249207 846.2781827 970.7733527 20.88567858 1137.042581 265.5757813 520.5020167 810.3898177
Maclurin 121029.0871 122634.124 112365.4152 112531.4213 117576.9249 107104.9973 127629.1876 122276.1912 138802.2025 137253.828 122207.0994 147132.0183 98213.86553 93290.866 92759.28284 88237.83307 94999.52021 99045.99777 163522.3166 178869.0661 181095.7363 181313.1079 177184.2736 191933.1233
Benzoylecgonine 6263110.483 6240076.671 6123581.136 6253945.433 6078629.266 6095108.074 5070218.43 5119710.787 4637848.643 5155078.754 5467160.141 5094299.219 219631.7881 199025.263 194925.8893 212663.5583 198919.4697 196543.0147 122270.5045 112034.6867 119744.7197 124256.9065 117436.46 124418.984
Methyl 3-hydroxyhexadecanoate 1991.073048 2629.83548 1945.653497 2899.299908 2832.329063 2736.972611 4671.336597 3745.460132 3820.239008 4152.538121 5014.036876 3978.008126 226.9827949 521.4467964 194.8241221 76.57431097 41.38750682 209.6905597 34.32146456 132.8998113 205.7958085 195.2569787 200.4008075 14.99768545
2,6-Dichloro-4-phenylquinazoline 6682.420498 6566.656483 7148.687279 7534.505106 6703.008269 8083.094994 7486.884301 5793.193478 6843.692245 6616.526148 6622.110833 6824.325951 4505.063174 5051.246882 4969.344933 4453.06037 4478.904692 4478.513358 4394.399908 4305.712944 5900.222086 4535.510348 3743.332341 5598.32186
Licoricone 40762.52235 49958.82284 37198.32718 39681.95575 39487.63289 39580.68138 41382.63596 42550.70933 61871.51243 43816.50255 42217.7017 39824.74628 23508.95864 25822.7332 39722.51588 37375.14614 34464.549 36102.75238 33204.16339 4719.943415 473.8592562 35734.05177 34449.38958 2050.744472
Raltegravir 3303.248175 788.1057962 1294.924515 480.248495 3990.946334 2592.937821 33170.14502 32904.35325 23561.08101 23600.82807 31815.12117 30026.27781 32519.5382 35815.63167 30734.1607 32258.75779 28709.85751 28914.43647 8601.902265 11942.87402 436.6870528 10990.9856 15711.70671 13805.91885
4-Chloro-2-(2,4-dichloro-benzoylamino)-benzoic acid 32554.75443 33800.46698 32950.59666 36138.40825 29164.25961 31354.0818 27848.23801 17496.30306 29302.97593 28325.57808 25605.90927 27847.09938 337.8895083 107.0208954 199.2673768 205.4313132 129.2646022 1058.808117 390.676272 189.4201407 437.4344055 424.5070841 445.1233608 166.5056233
Emodin 178714.7312 354424.9638 163873.2627 179483.1535 166539.7074 349570.5503 179378.6777 200324.7113 366696.2718 187595.2516 187124.5819 181558.68 4327.475717 2418.869498 1932.418508 1894.334657 3206.614946 4514.793376 1769.230423 1226.623122 396.0290665 1121.248637 742.2830536 10796.49003
Citrinin 50608.37571 52185.91565 51155.11333 55460.53592 52371.05786 53356.71676 67578.2323 65273.3029 59384.8496 62430.90532 69516.0467 63803.07528 1324.083432 4389.437231 4513.485328 7841.183176 5240.106844 2709.932451 2170.263785 4194.949824 7905.980165 294.0286838 5470.63882 1522.338027
N2-Tryptophyllysine 14234.76861 9141.836938 11290.5938 13427.28379 12095.61798 7779.12434 8060.628654 7306.603317 7938.999842 1693.217609 2351.902772 11296.44327 7156.339081 7318.378426 7757.161151 7649.723063 7433.78692 7323.811207 31526.71658 29384.91443 32135.21285 30876.96218 30635.0617 30116.61101
LH-RH (4-10) 437.5095038 353.0384129 250.0415042 167.4454145 177.4563959 110.1283738 1712.630352 1474.809671 1246.408747 1686.501905 305.733669 1134.701393 51.05987497 78.37972766 84.97410853 229.3111674 17.52054253 14.26672298 180.8360918 24.02816698 364.7524135 64.32540367 74.33713049 34.29017698
2,1,3-Benzothiadiazole-4-carbaldehyde 18075.03283 24965.97882 18428.29998 15788.89583 19940.26616 19505.07308 22673.04953 27563.18696 7742.688236 36905.08663 39170.86145 5097.358185 5460.107136 48775.73192 13728.74944 23508.77138 25617.92994 24600.8696 37542.25824 40470.26936 30451.31475 41457.17399 42419.47234 17001.23861
Melicopicine 36674.86355 39840.61951 38815.82029 36361.40316 35805.64422 39564.90195 21793.34471 23797.11882 23573.50913 22708.86899 19434.95261 23284.30782 896.5978723 928.9024578 837.1778621 5101.544017 224.6382357 5981.923559 1238.774226 62.68991919 181.7035662 1003.36954 150.8477187 1405.629354
Fenvalerate 4184.439602 4458.438432 6075.341771 2820.731483 3217.8901 2745.913047 2571.208043 4396.585506 3843.553052 4557.572297 4695.025148 3310.097941 82.75547323 99.27361559 159.1359781 3.900341098 69.6278643 199.4866886 300.9440146 263.2188321 19.49418858 3.76886573 217.1063366 381.9922019
1-Palmitoyl-2-linoleoyl-sn-glycerol 64.2628976 57.42639485 250.555079 8991.808227 5655.84076 283.8845936 5093.051765 3868.31514 3170.711632 280.2979861 4156.251748 3128.899683 118897.8917 84770.28835 123700.0873 91115.87802 90741.7664 83511.63701 56613.3788 51007.05835 62101.02824 97074.64385 109613.9746 54346.42102
Cortol 121.3197059 112.7562631 656.9920808 1256.944275 80.79119438 1637.838232 343.0485321 458.4825713 408.3229504 568.9885297 393.5533446 351.8499109 6682.411499 5340.261245 4852.357169 6033.757682 4169.364275 5346.607842 12908.27091 14036.4612 11405.37646 12554.0348 13189.50615 12471.25959
Succinylacetone 20688.13373 21023.78244 21209.69937 20695.4588 19340.68075 20164.22037 34363.99923 33495.99795 29455.39698 30484.44486 34579.05461 31876.57342 8968.990971 10112.42353 6560.076979 3883.675814 8975.352223 10968.94961 20345.96 5207.484374 7233.093785 23690.34181 18594.1009 1639.017644
5-Amino-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile 168.6823342 165.8322681 130.2397646 76.53162054 146.4317415 28.62943997 53.86678216 67.9045058 65.987699 75.61514839 61.40356803 97.83891983 28.27780068 221.4610696 296.2853951 142.2238267 11.96814537 171.9789951 1326.9106 1627.749163 1441.45319 1303.679784 1229.897412 697.3176391
2,3-Diaminopropionic acid 638518.0799 601207.7284 592611.8611 611219.1706 638518.9242 594180.7122 541208.9739 544652.1265 694639.8287 551217.971 558023.2585 518131.3399 576710.2107 601900.3307 595731.5048 535536.329 577084.908 575664.4217 563989.344 540696.4115 549886.6508 525125.3842 533249.5855 542487.4583
Sulfisomidine 400992.3945 401222.3738 408993.1471 454096.7287 398476.3508 286802.1749 428447.3302 416164.7699 391698.8787 414201.5714 471455.8042 408222.9821 63318.91561 25294.3386 27241.28678 67484.15447 63118.42082 31602.06257 3503.811785 19562.89415 9802.088656 16247.40531 7731.576075 4385.685874
Sclareol 36295.95139 38483.92407 24694.68458 36595.32851 34349.67079 40333.27561 17720.02804 28919.3247 23735.50608 38138.03122 32739.16424 29726.88732 158359.0486 154146.5786 147091.6236 160778.3171 151223.3275 158782.9382 210347.113 187020.8637 198536.9661 198385.9988 193857.9444 201188.8864
Difenpiramide 25463.59845 25461.91572 25508.55376 25388.82661 26695.90761 24546.97518 28155.94004 26702.31764 26334.00031 25586.69708 28027.36703 26143.95918 28525.9142 25856.472 28295.53323 26171.7185 28455.90817 28063.1892 3182.228104 8147.522569 8575.087518 12632.74568 8565.525608 9133.813402
Mezlocillin 68630.98355 66672.54306 73520.10793 76233.54859 70126.86596 70510.7748 48016.33907 50003.76669 43920.96904 47191.64875 48436.70899 47656.60676 207.4438206 2898.277138 324.3815129 246.0089996 238.701034 4168.059866 14146.16023 49.2642084 167.3240631 319.2529142 1960.997687 2414.327129
Carbazochrome sodium sulfonate 236400.3196 196260.4172 236278.4663 242504.4523 233437.8085 193068.575 202327.8649 209759.1134 187381.9736 198774.8375 256153.757 230482.5287 932.618283 68.54729846 542.3473926 483.0676001 490.5047361 1901.584875 268.0467489 169.7517792 214.9115023 286.0458306 251.5245863 58.20088323
Irisxanthone 4.694391722 57.56474666 91.91529484 25.34987495 8.743299277 11.09056191 64.98818146 59.26825013 20.94888508 13.49629071 127.7388039 10.99155052 1643.779451 1509.784354 1401.587067 1380.898232 1569.40796 1610.431192 205.233564 444.1529139 215.0064397 389.1617232 242.7018539 419.7506259
Momilactone A 137.9468129 152.2494555 713.3332273 270.1008014 202.723914 223.0385962 217.2661378 996.2882713 186.1750097 150.3596023 341.8550528 52.24762931 26971.06249 29992.4266 27183.84395 27521.60121 28277.06934 28274.49429 20065.44349 19584.6672 21480.09396 19639.2972 20044.57611 20823.51241
Light Green SF Yellowish 72613.71076 74099.24399 61310.4126 78067.91564 56491.31589 71387.5074 34560.55461 29801.0558 29285.39424 29579.82126 30559.67329 27925.46325 326943.5307 339498.9848 328388.038 336569.3189 317787.446 341423.4333 177651.9117 169030.3834 172517.6201 170641.9774 188165.7358 173981.9897
Canthaxanthin 1033.835176 154.4607245 54.27734851 277.3279294 4.652428898 466.8962034 639.6624865 313.7764872 17.44669084 18.72613733 393.7092854 349.1275004 3059.80392 774.168184 3134.82989 3063.881076 4242.158699 4228.622224 3499.109399 12696.2037 5396.04678 12490.57201 11997.81841 4505.673393
Acetoin 283.8251484 221.6335627 157.9864686 71.81213747 268.0215305 123.0664746 916.322332 949.3856657 803.9578645 999.5056151 1054.602377 1050.215607 111.0529742 66.39342292 85.01815387 29.93894809 81.73758872 22.72344065 22.61584822 164.0217961 34.67759118 20.16577538 42.86243584 25.52375793
(1R,2S)-1,2-Dihydronaphthalene-1,2-diol 3142.057781 2964.548215 3419.893089 3855.183529 2943.187148 4170.624676 3270.315316 3027.742482 1956.629743 2926.538812 3548.171022 3336.558135 104.3432521 46.76494379 460.9287503 238.1018313 108.8193197 444.4387005 162.1196943 108.2366916 63.32796484 82.22903457 11.75631709 108.0915216
Raffinose 10525.11655 11727.1155 11263.64047 10676.55095 10487.01362 10970.32315 8289.636508 8356.30893 7638.282085 8560.258938 8603.948162 7992.855523 76.33751924 193.9423455 366.4527133 311.1722052 36.44527292 27.33392693 251.6686078 184.0728317 51.95913311 75.84557254 135.8079643 116.9693321
Cyclopentolate 3745.453241 4141.894133 5054.770383 5234.084271 4988.293134 5229.831355 2547.418496 6408.655511 2308.041651 20.91851679 5184.818255 4237.678139 46025.87178 57274.3295 48247.84312 58863.58404 43455.76814 51971.43361 148038.8717 155551.7419 147931.8249 165600.695 131000.1818 169239.2589
Dexibuprofen 287.2941143 1573.669979 1429.166057 1275.598945 1437.2258 1596.637962 1573.635251 299.8089781 1610.632334 499.7670421 867.1547717 1641.569597 7931.856014 8164.61204 9481.776404 8366.255133 8441.339971 8470.9107 42358.31843 38960.20292 43358.82769 40838.16519 40588.82922 40960.71889
Borreverine 241.3071874 16.62716646 19.82479389 42.63416012 105.0923043 52.22680828 25.36723987 42.42078813 20.14452562 92.51597537 25.36728887 52.53841619 1692.254807 2050.482332 1224.880376 2094.40591 1234.901014 2564.128315 1793.517287 1244.602117 1816.115893 1660.923234 1565.1032 1645.68332
Plumieride 14931.53439 19820.60427 13005.61532 17779.30921 14792.29384 18585.97227 73739.5212 71784.97886 67289.7038 65958.54488 68781.04212 66180.48662 28082.51814 26168.07301 25007.78925 28413.65102 4735.672376 23688.60155 1803.557803 1714.327923 3000.07888 10402.83415 3281.914239 10124.75513
beta-Santalene 587.987569 46.75724982 452.9435975 39.07265113 46.54169242 164.7324854 43.51030274 53.57659117 258.250049 443.4497599 52.60215896 99.9010766 28312.37372 29878.20329 28609.09236 28523.37689 29486.29066 27698.77879 25507.43774 25147.37881 26203.48013 23929.19567 25796.72069 24109.75733
8-Demethyl-8-(dimethylamino)riboflavin 28218.99461 28817.02719 31385.04715 29091.8401 29158.82439 29442.9822 16731.23915 25463.85294 19656.22472 26528.83582 26187.89202 27448.9898 158.8126541 1079.015447 1246.544695 1714.089323 165.6105832 2767.515765 105.1655609 49.47176718 725.7007086 1194.407929 106.8364776 505.1062071
Acipimox 42587.48432 41342.24364 43335.24754 46891.66748 43804.34944 42549.50025 42381.75736 40465.96791 39113.92711 40968.0644 43026.93496 38653.11378 72.40508118 414.529656 1474.995374 248.0449543 120.1445577 191.7848179 799.4722735 82.25115308 161.5188372 1201.726107 1254.771259 638.0686412
Tiapride 7457.410527 5235.883352 2672.618328 7336.674582 8069.893123 4965.498253 27222.50514 17574.64303 10163.63095 5950.614084 6210.691571 1533.141328 247836.7112 224919.8866 241534.576 240805.9877 220507.1079 239697.6403 248012.0185 238999.9021 263897.2851 230865.1659 240703.3374 249121.5154
Malonylgenistin 77.55733025 653.2643067 1573.24548 1411.556838 1077.411107 654.7953325 917.6847039 205.8782184 118.5692073 3557.029499 2573.060022 1808.256305 218.6486019 338.8095132 8258.327442 3220.909926 5952.152616 1853.046598 755.1902539 10249.32084 11556.96604 11294.70905 11149.67451 11744.76065
19-Hydroxyandrost-4-ene-3,17-dione 64432.6555 64478.43435 65122.76477 67147.35562 64272.65734 38.23207212 22.0559398 58.53636376 76.10388536 69940.48543 74128.99196 82.76358814 17179.6738 16365.42887 16081.83722 15989.08541 16101.83971 17133.43859 1201.451202 1291.52699 214.4598274 1183.039769 293.0859571 363.4692852
Histamine 74971.81023 79263.4876 75538.14666 80543.2181 79123.5626 83081.61477 63778.41225 64511.75161 57250.85533 66138.11093 67624.18646 65362.85677 1756.859483 3575.534684 4777.242247 5427.944588 2463.606457 2058.388801 1536.104221 118.4602659 201.971625 561.7405034 113.1644913 111.0469745
Norepinephrine 95494.46275 95561.84145 96634.9728 102002.2961 32593.31635 19248.2627 180634.7998 182840.6368 172419.3395 175953.2979 195436.7931 193582.9248 12855.61613 32433.06694 99438.62527 40270.25853 68350.1989 40058.04715 257053.5613 8999.097812 9158.374211 12039.33917 264618.0967 90345.39944
4-Hydroxyproline 7083.164968 7408.704592 7787.231597 7026.482475 6904.673934 7590.308307 3996.858954 3685.620687 2575.558041 3745.854343 1630.504134 1686.072244 3964.933122 4132.335388 4328.877159 3871.339356 4065.649483 4282.384924 9005.059238 9091.648372 8520.717583 8110.267286 8588.652176 8799.887164
Delphinidin 3-glucoside 2345060.219 2341852.172 2401211.369 2413696.974 2251243.912 2309545.322 2422025.619 2485511.496 2340106.631 2472166.42 2685003.442 2449632.285 158900.7719 155588.4342 150584.2615 154035.6423 153901.1557 164585.9193 37259.09118 34677.35675 37069.95627 38715.74198 40331.43722 41438.78358
Colestipol 8792.422566 8590.490615 8557.547048 8212.538158 7979.40316 8983.748009 8824.065623 7721.580447 7851.771329 8932.714313 8068.560571 8256.304235 8743.920121 8461.147146 9448.044559 8909.998345 8577.000204 7878.359201 8106.558468 7061.378109 7799.196385 7195.079346 7877.293613 7407.189917
9-Octadecenal 422731.5967 557631.8558 515754.9852 583041.9267 591536.5663 442505.8689 451259.8886 386271.6924 429717.3721 493804.3899 508759.5137 514584.1128 525879.6784 429336.3339 460287.1359 477332.6717 507280.2121 552535.2718 544451.8513 547558.1805 504670.3994 453256.1604 445577.8467 510588.8998
Hydrocortisone cypionate 871.2855797 1592.495111 1424.478597 1875.513633 681.9917905 1555.743405 4045.304971 4502.413751 4796.935827 4819.843653 5121.599767 4494.397964 333.3061075 496.0997395 614.0294509 127.5792291 469.3057484 243.9860357 98.40329537 130.6734612 71.55951068 38.00816264 194.5072884 134.4579793
Convallatoxin 2216.528303 28578.11178 160.0904996 28789.04004 95.44917336 70.29843812 9.090319326 136.3551351 23170.42802 52.8893344 26681.29246 21605.25723 330222.5781 273895.3301 374689.0097 326672.3134 348450.8326 364586.5598 177377.0249 206057.4908 220525.7173 190411.6655 212563.5596 180554.3143
Germine 2115.412478 2443.744302 1939.976303 2040.169669 2422.02657 1820.666171 2578.637591 2737.54379 3240.660572 2458.493452 3031.119789 2429.691016 13082.93637 17276.79527 11330.03386 12802.22576 12845.52052 16856.24694 11319.16905 12535.10548 13076.37964 9733.548088 10214.14353 10520.49888
Naringenin chalcone 73701.54365 280595.2876 72756.84611 75134.29539 69811.73918 69929.48573 104512.8729 107375.4153 100279.9281 105392.8422 109408.5153 105583.1682 1839684.23 1808580.064 1732127.576 1804624.582 1780645.675 1773939.754 405502.0674 376534.2481 387709.3477 404713.0237 390980.1986 400114.7993
Ethanethioic acid 24566.60685 27703.93197 32077.6675 20103.91608 33568.55123 33694.09886 36706.54065 39589.77878 47914.6997 28604.92038 49524.67967 58708.48898 56938.43594 52751.7451 47696.17328 54577.75868 49572.15216 57620.85538 25278.86038 55720.91963 30038.62097 55882.7507 28870.12743 52532.71967
Terfenadine 2114.719018 3292.466877 3855.947272 2671.025543 477.7350159 3405.013873 1839.008228 2671.697 1826.505023 2437.146793 1383.159218 3469.468988 7788.248522 15672.87586 7428.340757 16449.85312 7398.734118 7844.319332 24371.57917 21478.7701 24071.09756 24562.60043 21621.30488 23177.93059
Lys-Trp 229184.4221 222689.1849 230998.7671 238806.448 227238.127 229212.226 257171.9756 251447.4164 237682.4335 247706.9774 285582.8585 242998.6873 20243.89865 20832.37255 20555.74778 20640.46088 26634.89502 19163.07541 20544.11837 11087.34572 11891.68347 11198.62067 11097.2671 14344.79165
Caespitol 10006.52494 10291.99898 10534.56327 10591.42021 9947.932995 9869.110118 6027.152979 5963.482389 6185.435368 5979.167017 5479.436136 5839.124181 5294.75237 5492.216069 4916.497206 4541.357526 5304.21514 5144.004385 3280.186467 1568.515301 4039.72682 2319.306413 4525.841777 3885.184379
gamma-Linolenic Acid 30716.15748 30983.46795 30171.8956 30069.51532 28902.59021 29916.48783 23938.20521 23239.18769 22450.2746 22020.88761 24614.59051 23191.96723 124839.5145 135070.297 116630.2708 135664.7389 128429.8315 124985.7971 168215.986 164012.164 168095.6575 166118.8932 162185.3737 169717.2302
Linoelaidic acid 24172.02126 11427.74823 14240.13857 7514.058561 6941.216843 11927.29382 14903.64833 7375.194963 16252.4124 25462.48614 5055.376209 8870.158505 8150.657043 15811.10833 11695.84601 20738.28732 35526.75854 15242.45665 12070.31842 10279.05647 11486.58495 20888.43143 17005.2724 17302.83158
FAA(18:1) 92435.90593 70766.84404 71821.40939 48237.41697 40115.72492 86694.3006 63380.6541 76501.70415 71400.64458 46183.97522 22589.89239 35590.27829 69708.59221 101158.1606 78596.97017 70805.89721 51458.13655 61630.42843 53131.09931 39190.02019 66766.44347 86145.16493 58366.52323 68966.3669
16-Hydroxyhexadecanoic acid 13077.54696 35127.46938 17137.19211 38186.10434 13471.81152 14815.68424 5102.135105 9974.792763 3937.042314 42704.41009 11544.06363 2324.978942 29597.69487 33476.34567 27618.6661 33044.85939 55523.61713 31665.57894 50288.19643 20312.32576 25126.23452 22637.09274 22710.54882 22446.15389
Hexadecanedioic acid 2258.481003 2581.689437 2653.834541 2831.554922 2185.900777 2489.028009 3727.117488 4105.752315 3292.173154 3765.656644 3959.620604 3949.072826 467.3751507 322.1055197 737.4373869 531.5121276 530.4071559 899.7619055 542.3842686 735.6473984 547.4066486 270.9985988 742.4030456 489.1765422
1,11-Undecanedicarboxylic acid 197.429119 224.5807336 421.3628222 193.2107847 145.9342529 353.3165534 387.1786495 468.6539382 674.833474 673.7498234 738.9846335 223.3929616 24321.70446 24921.14021 23482.47321 25018.20935 25349.20713 24138.9931 19621.2306 18343.58045 18877.19446 17903.0703 19227.62887 19998.56479
Methionol 19747.30503 18700.62721 18561.25892 18034.23501 18545.09101 18145.84854 22712.56032 21863.80806 21462.56299 21183.52858 21539.55973 21173.3387 2973.95314 2965.32035 1139.421395 4085.06372 3251.93108 2168.522097 4967.378363 1513.484677 4843.709258 4501.674064 4618.851872 4654.144506
1,3-Propanediol 3192.578225 99220.96463 33257.2298 3310.404787 3357.897611 60656.43967 37845.62094 44052.76431 64529.04194 64775.00283 61465.07935 82080.7846 63998.91932 16121.25722 41818.34102 51404.38869 58391.2185 68746.00833 49377.38638 75906.22415 56287.81186 62345.38153 90917.81129 10248.92379
4-Aminopyridine 32013.78653 31388.41737 29310.62155 29957.97986 30887.31037 28266.67528 41485.56618 41119.1069 40066.82973 40291.04652 41104.88367 41459.3254 7634.871238 1775.38703 793.267848 7500.592363 321.1043991 7151.029993 10065.42935 1132.001879 12321.2714 1530.635483 1599.159148 785.6979319
Orcinol 28285.4779 28455.11818 27461.68284 27675.43531 27214.79555 27285.87942 32273.06335 11378.42791 27970.70273 28249.9867 30093.96595 29416.37195 26815.22715 25718.85084 25184.98393 25525.99715 25421.08505 24998.69595 13904.51668 12808.64142 13237.5057 13064.52269 12790.08651 13501.99697
Dihydrouracil 122013.848 120604.7167 117500.8541 119558.8425 117060.5971 120439.2126 200516.3991 201229.0567 193146.0048 198122.3874 220093.5592 204157.4734 78410.67987 78299.48054 71612.74767 78534.30317 74120.72553 73940.7249 23559.3826 22172.54633 25097.89744 22796.86085 22568.73711 23556.85523
Millettone 2263.66074 1812.895988 2116.749186 2293.118574 1859.411828 1423.185234 567.6584962 266.4322311 356.6364302 448.9659913 249.5160186 178.5588656 532.8235675 144.1060423 475.1257023 324.8571028 639.5079366 166.2292681 77.66989929 13.5614659 39.86215909 107.4635836 72.80626541 128.6272151
Vilanterol trifenatate 6585.200301 6486.137825 5362.716725 5729.070815 7267.232669 5485.179956 18938.54488 19907.28291 24182.92843 22442.08281 24435.86321 28700.30912 38.93684645 4733.845369 1474.580044 1688.841097 1409.434304 1712.306518 1099.302851 696.0729612 1966.271819 1972.60205 863.1138912 836.1617725
4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid 2324.55674 2407.41162 2432.589324 2407.422238 2329.900554 2350.843551 282.1703102 452.7068037 278.9721986 635.3746622 863.77225 367.2210858 25.87696829 9.469842787 42.65436768 45.38838725 83.5664708 31.76464445 56.52206492 17.7564185 23.03476552 32.34712884 82.40911955 11.21702342
3-Hydroxymethylglutaric acid 159155.0545 152177.1627 167290.3399 150706.5464 155781.2372 151808.743 997287.5321 1281949.494 887261.4258 1028213.279 989949.1392 1249372.861 368512.0054 408686.9682 363305.0486 489238.009 414648.6547 393160.5034 17452.89844 51135.60673 32213.53913 48160.01486 43192.19149 54543.24347
Theonylleucine 1936.0894 1950.488498 2134.913116 1970.17864 1627.751855 1981.065798 2116.833478 1826.395221 2507.981443 2154.541056 2958.927356 3147.230894 13364.59574 14888.38924 13376.42376 14704.80043 10776.77473 14004.30615 16577.50158 13523.60963 11883.0666 15010.92644 15699.11725 11660.73709
Dixanthogen 2096.855448 2567.29665 4519.9879 1471.446465 2983.266428 3266.565868 2522.298899 2235.438629 1035.948964 3267.279246 3531.112434 1005.001931 9758.851615 6954.736632 10803.79272 8604.497175 9114.278302 8568.461055 6928.108067 7636.527733 6456.75046 5469.968398 6537.922883 6404.038085
4-{2-[4-(Dimethylamino)phenyl]diazen-1-yl}benzene-1-sulfonic acid 70703.70028 71764.16545 73425.01952 72429.21195 69785.22254 74040.26249 79938.72152 75234.98554 75379.3619 81825.50253 82711.87715 82673.19803 99811.9616 105465.6295 101863.6724 101386.9177 94281.7623 95624.6851 82321.17835 81339.53735 79957.22212 83880.32586 79391.63042 80014.28395
Tyrosol 14890.30288 15204.25337 16391.81334 16924.00123 15512.39222 35143.80165 16075.74028 16919.20223 15702.56576 15382.2946 17734.10744 15705.37783 12967.86892 7896.809476 11000.99014 13166.22407 10133.90608 13186.53159 6134.228616 9490.954793 5541.353764 7382.456422 8879.360334 9090.092897
Resveratrol 132686.3574 140640.0268 146219.4226 145195.5187 136532.4374 139296.0113 72796.32238 105371.4574 170155.9218 184166.8554 72378.39175 64588.45271 236392.576 324501.3011 224112.615 298059.8586 357507.1621 298810.9597 676995.2465 634751.6194 671003.9721 669411.0766 652860.9524 699075.2771
Feruloylputrescine 464130.8363 479859.9769 484189.2527 503042.8275 473374.924 453141.4311 470420.4036 463122.3879 465144.9216 450068.444 501314.0911 448890.5193 136894.7399 125300.9619 127150.2494 129300.7324 118623.7531 127579.1813 60244.11364 51368.06507 57626.15463 55723.98478 54319.6504 58070.17542
Metanephrine 11.14311576 185.2859496 443.6012059 278.9936569 213.0287899 149.1954827 611.7835395 633.3708879 963.8891434 949.6519373 731.6641183 314.4879715 1739.650261 5165.434218 4790.598925 6273.104986 4307.945492 5179.448581 9824.232553 8989.549695 9531.579441 9458.507796 8441.509296 10144.10362
3,5-Dimethoxyphenol 607.4190458 821.5048173 995.860339 1013.184506 909.7782306 611.7345818 480.8381392 566.3443711 1044.869039 714.6926799 795.4084864 954.5973571 9908.184054 8411.056531 6241.914221 10999.16919 10826.92329 9387.239847 22652.96734 8629.581042 9826.427531 7319.54671 8834.725922 22562.87928
Phenylacetylglycine 19838.28333 14099.39179 19741.15858 21856.03166 10683.34587 20486.39772 17310.93716 15906.85121 12862.39358 10009.64087 12072.81578 14408.90806 58136.09226 53257.87777 58878.24046 56386.38583 51927.85471 57152.95057 66812.80563 79905.78279 71055.00929 80087.66993 76772.35179 81478.40204
Proguanil 4896.562628 8292.258613 9771.751411 8428.748482 8858.528399 8899.785321 10378.72996 6772.212802 3582.929767 5613.98176 9509.867811 9017.354116 1337.922805 315.727894 176.6363554 414.1066003 228.2368604 314.8160162 49.10176081 356.4212469 235.4060157 113.8469126 59.965127 144.2641827
Yangonin 4529.35173 4993.729924 1782.137747 1120.590295 1835.825858 1713.607768 2086.540905 2925.020306 1758.433588 978.0671071 2599.949066 852.5444547 1174.124558 172.8956135 95.37772629 223.2872107 461.647932 304.2198902 4098.015899 4117.383917 4431.712342 4086.158251 5180.867098 4333.919936
Nordihydroguaiaretic acid 3099.144381 6488.41975 8723.115106 6572.796628 5885.505362 3593.280158 43878.49363 47623.36909 35918.48958 46063.83119 34701.96772 25271.72671 2407.610083 955.5182212 1498.291436 478.2140802 1289.002388 2849.707318 336.6528227 95.61519178 222.3237088 477.3876031 69.24667933 702.5532284
Thymidine 7850.961787 7505.054569 7327.864276 8509.16074 6833.375311 6763.160744 11855.32133 12530.23519 10292.06791 11747.17248 12888.97877 10582.84749 9849.826245 9048.09282 6775.232657 8288.957506 8888.473364 8064.487116 4529.551294 2680.657516 6006.597831 4807.063727 5442.020456 4465.752778
4-Methylsalicylic acid 2139.99103 617.6083444 1644.368937 772.1568321 2346.30271 1110.500556 284.1417265 614.2123683 666.1050392 1868.92792 967.9165629 15080.41117 202229.4935 195386.7819 203916.5188 193495.2088 186405.0841 201238.4429 323903.2604 325886.1765 317694.8759 323052.7812 312767.6107 322453.7386
Aspirin 999.8154588 1137.17802 504.5621146 1008.13032 96.86133451 1024.539696 878.9669556 5430.396978 1128.917288 157.1255232 1078.971802 28428.50564 243426.4306 36452.91532 32823.18303 242333.481 223006.7425 36839.10644 93681.69977 87725.73151 98646.64855 93578.23451 92984.0482 95863.67543
6-Methyl mercaptopurine 41375.51701 44116.97175 42537.90985 42406.95226 42290.75544 43022.52132 31241.35576 30762.45662 29098.89948 28349.79862 32451.19338 31015.56824 48234.23381 48171.5567 45401.89515 48618.36834 45969.01171 46648.22557 13756.10826 13234.27226 13756.19752 13282.89506 13386.86491 13531.71813
Chloroquine phosphate 208506.6448 210341.2942 226993.2501 219169.3186 200375.3038 218174.2879 138309.0958 141957.7295 155303.5405 138195.8792 149971.7728 141573.5762 83975.57945 80826.15903 80126.83331 85507.35722 87539.50863 89590.04182 35224.94105 38597.69486 38157.27251 33253.2382 31683.80838 39598.66398
Mercaptopurine 14382.96153 14273.76563 13751.10635 11090.98396 12845.53498 14179.93348 12112.21477 10990.1017 5557.279891 10231.86685 10418.10445 10102.24808 2359.966021 771.4236269 1327.751762 1531.812356 1507.41168 792.1845678 361.8310225 115.5688885 192.6989633 363.3350988 151.3342489 305.4463049
Cocaine 6353.99224 6848.294118 5963.31604 7689.453432 5473.709243 5806.959396 6405.855149 5930.727464 5485.643619 6492.541926 6204.736973 5259.049807 858.4653673 474.9548394 107.6603124 274.3822923 348.7191908 490.7032606 167.9524363 273.8846808 90.61782198 86.73894643 254.9197988 2157.290833
Estradiol 2748.577115 2784.078136 2409.460818 2441.623219 2723.306246 2526.983225 2078.577455 2595.845532 3258.35787 2412.498875 2734.290054 2317.29526 2170.948386 1515.660019 3122.305037 1193.876569 2529.083216 3539.163499 2563.089935 2479.668623 1517.09346 1703.2659 1614.066225 958.2191842
Estriol 1421.057953 1647.922895 1288.015304 322.1279552 1587.453753 285.2517935 364.6445808 55.65947872 1116.608767 2090.313016 1875.697735 948.3645502 17434.97866 16267.58022 16152.64764 14861.14571 15767.32707 19778.66688 27113.96277 11642.88649 19768.99912 7393.833595 15435.09543 22341.34487
Hydrocortisone 238.8779588 172.9520216 52.13361235 761.4412304 114.0868471 49.65126014 401.0721615 28.57244093 97.8543757 14.86785068 112.8190847 237.2243537 13871.37263 14221.54178 13706.61302 13759.53099 13829.04309 13615.67004 6742.389942 6583.377781 7546.013498 6890.376641 6182.445583 6674.983171
Dexamethasone 39.0382049 85.79194313 64.95031729 40.96742635 24.2496921 140.3082436 80.18725254 20.25405027 23.89908582 23.14760444 8.634402914 98.8364923 1066.441362 1511.088411 988.7615613 1617.075442 873.4344122 1182.552613 10069.3473 9412.701152 10005.69953 9569.062157 9191.156312 9461.094587
Formaldehyde 31487.96772 33817.44587 34578.49085 32958.06103 20867.5361 33205.05916 38966.89215 34079.85134 34803.05119 34553.21838 34950.21096 39901.90664 34361.54956 36193.54589 35143.85135 21718.60238 22086.48407 27423.72359 36323.46818 5253.515586 19046.24507 19611.1968 37272.27785 22244.30344
Lusitanicoside 32482.66876 33208.65974 33549.27772 33802.80409 31348.21044 33070.68406 28701.32549 29604.11998 27407.78807 29580.54357 31809.63756 32317.15761 29313.08393 27586.50946 29317.43629 29579.02117 28461.01252 30537.26407 36787.24151 41050.12535 37317.70958 45522.70479 37756.88447 44130.12628
Coreopsin 273941.4815 286299.3993 281237.1019 297657.952 276401.7552 289496.9832 2572412.804 2618917.236 2489788.067 2519048.687 2857709.799 2716875.589 11896498.23 10568064.86 11685701.41 11057953.5 10772821.1 10429850.11 339264.1355 319596.6997 346396.6132 351316.8338 328922.3768 351370.8482
Dhurrin 6531.92398 6964.146323 7213.09142 6882.022207 5964.62653 5716.44563 12255.86798 10827.16937 9241.775045 13271.42802 14309.68917 11322.09317 556.4401268 574.9191564 554.8251214 320.3492337 527.9442352 273.2291102 263.7870517 299.1432321 510.7084799 516.4081915 539.0198348 278.3751305
Arecaidine 1213.522715 1471.655454 1209.697456 1965.480793 1746.407445 1064.213995 1028.604244 1836.927575 1742.246067 1726.418128 1642.756143 2351.878553 110464.0846 115438.1761 112706.9805 118107.1091 99492.99161 103495.5626 96910.83281 96017.3538 101309.0361 95363.18943 87665.47608 110243.0436
Djenkolic acid 45332.17705 42741.66362 40604.83411 40889.6002 41923.67358 42647.42101 34260.42749 34403.61096 34693.39536 34448.96501 30341.21617 40545.43259 2863.246538 2034.656243 1478.630596 15.02083502 4217.02092 3249.392827 2009.432217 1985.910527 1064.238062 24.58767768 1417.097033 1627.055472
4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)- 4863.847223 4044.604326 5417.008277 6898.97809 3656.826887 4729.141954 3025.941783 3175.245982 4013.369544 6936.391363 4163.958743 2885.039699 11645.21027 10294.06781 10557.28437 10826.90758 8001.853295 10615.34483 10720.25113 10509.91409 10090.04114 10426.41604 11221.71298 11238.15114
Arbutin 9887.236734 11994.8925 11051.76741 11653.63956 7590.671533 11141.05069 17127.13019 18342.78883 17933.74021 17352.90721 15456.27119 16581.04611 9243.504601 9554.516071 8742.600552 11068.71945 9500.200128 10984.01332 1297.383918 1609.5216 2105.655129 3570.810588 1896.994022 1597.059159
Ergothioneine 9795.354127 10103.65168 9244.029877 10569.2614 9753.28678 10856.00815 1610.210381 1934.140272 1509.954339 1771.997358 1527.888766 275.4582425 22.17520325 131.7797486 352.6252569 504.228153 517.5312951 567.351974 333.0578056 133.3978215 48.04629542 293.3540251 58.90330959 62.36835586
2(5H)-Furanone 366998.6596 356056.5629 387715.7132 419820.1468 383818.7052 386469.664 165774.6242 156496.4962 166723.2857 163292.2748 144491.5693 147280.1818 103499.2002 124327.0066 92284.43735 124731.0607 128393.4291 124969.1038 24755.86883 21965.93315 20901.40987 23077.45114 21757.03787 24040.17991
2-(4-(tert-butyl)phenyl)-1H-benzo[d]imidazole 732284.1269 732484.2329 740116.3974 763134.8266 790071.0985 741473.9926 809690.3681 812987.6554 792189.1522 796255.9839 847942.3864 815386.046 675595.6767 666134.1114 668309.3139 701538.8077 5728.625257 652575.4898 859.2868607 491310.0556 1130.652048 504403.5711 535.1717699 508459.4448
Pantetheine 15.58236878 42.58227312 14.93854045 45.08017548 10.63427761 38.62058797 25.73817641 62.29596725 17.4064924 62.49318991 57.73383553 67.64987569 21.74170813 32.74869587 4.149588636 34.28892381 37.10613096 19.0881184 67.07093135 105.542116 175.0281248 99.54701268 126.6399893 177.6111149
2,3-Dihydrobenzofuran 76755.06752 57646.98198 42551.13954 64457.05521 56884.98018 63321.19748 19980.80588 19518.83524 26764.85916 23035.12508 21881.91079 21166.45281 25942104.99 27335431.94 23345920.28 25760831.4 25294309.47 22505981.37 8252240.851 8218317.095 8876715.508 9802607.951 8062796.85 8790693.742
Fenofibrate 352.823194 697.8747991 530.9717624 956.3953458 607.8870715 401.8564338 599.46755 285.4673748 571.7398018 656.3794071 205.1927718 130.0609069 5035.019477 7522.820219 5194.649952 5833.986939 6865.796369 5268.833041 7147.233618 6107.511352 6794.46365 8995.832478 6434.164208 6828.344103
Coumarinic acid 2156.68739 1022.201518 3635.431243 1432.274517 280.2858317 2450.7752 537.5641606 688.5210482 350.2438556 141.7550069 466.6921778 1518.801534 3961.768229 1356.784469 3409.475965 2676.313426 815.0914602 2584.112382 13966.62592 12062.22931 13721.35528 13639.87968 10855.95857 11879.41585
Deoxypeganine 5625.815318 5425.095863 5528.03106 5893.018727 5373.534794 5322.116759 3724.080853 3154.299263 1859.193997 1688.546145 2710.155869 1164.205621 155.2018349 601.5034962 187.9518866 638.3163953 259.745922 394.4991609 88.09321416 102.5683616 25.21358576 23.36859293 213.2185235 138.5897955
N(2),N(5)-dibenzoyl-L-ornithine 857.0832427 1097.558025 2292.232246 1665.22469 1117.631753 1764.044775 2589.120196 2513.563588 2160.774912 2649.740771 2789.731001 2208.020675 914.0076166 1735.689023 171.0456151 506.4280114 748.6476534 342.6191273 233.2341829 503.410118 203.4158128 321.8095819 188.1196363 474.2305656
Nodakenin 37617.77365 40406.54192 37413.40872 38661.76586 38525.17942 38720.72737 54545.76962 54361.57717 51947.50761 50927.58355 54737.81349 52114.62181 1421.331674 1783.04788 2180.159311 1497.434001 227.4788301 1265.305928 3502.319662 908.803908 3683.495361 2204.032696 561.9596066 1258.726673
Thiamine phosphoric acid ester 84441.86307 88416.73348 91018.74014 95403.66687 83634.10143 88557.13011 90083.26954 89455.0646 88038.40491 85594.79218 87336.53287 89692.00265 787.4307321 6958.693498 250.6538587 5006.258436 4756.496242 6237.00571 2079.371075 237.1393568 67.00116118 156.1860603 2959.935133 2491.957118
Neotigogenin acetate 21827.47532 23033.04736 25485.72298 24942.82831 24563.14573 24433.40139 19305.66747 19561.55308 20041.69873 19206.16493 21624.92478 21090.72408 433209.339 419948.7497 415081.7268 421492.194 420488.3729 412178.2985 598757.7161 554543.7538 588808.3574 564248.5218 554504.3948 570254.8365
Smilagenin acetate 10092.77815 2502.368077 2695.058033 4067.633295 2308.666042 2461.533664 2740.286777 4838.762775 10895.17568 7577.188881 4954.447738 3578.69223 2804.700373 3510.144632 3658.651093 6315.695788 18674.75056 4722.216682 7265.705601 2759.772816 5231.084399 3158.413441 4023.154965 3406.721058
Acridine orange 2135.45323 2527.537325 1941.708798 3429.38705 1664.474926 2655.656767 2507.759996 2492.982669 1842.931499 1477.628009 3254.023449 2134.671338 12347.62761 10420.29129 11404.29266 12556.18855 11941.00759 11693.4617 7994.534524 4152.306469 6661.754169 7815.79782 6505.460349 7361.647241
Ammodendrine 5059.385613 5358.550625 5043.002931 5188.113222 4978.53245 4938.555015 5426.356999 5886.639809 5054.99711 5394.868043 5410.709601 5177.810539 5461.609396 5679.297688 5197.405062 5469.770516 5103.155669 4948.100447 5004.254755 5122.390003 5496.067222 5006.324129 5129.644224 5505.983573
Irigenol 52.8356696 179.1689268 149.2838205 36.69967781 202.8881356 66.91157169 120.1627224 190.4329394 92.22014392 154.2895225 63.99927248 505.1106024 5632.337401 6369.971981 4455.106932 6946.485014 6782.224346 5220.643709 30754.36474 27670.18444 29827.10524 31033.90323 31386.24732 32332.81609
Methyl-2-pyrrolidone-5-carboxylate 610.9921977 1844.037111 390.7538565 973.3112118 462.3612314 877.295037 236.018311 743.8620546 247.1881873 629.8823421 449.0126651 293.9300396 25087.89911 25279.30778 23359.86139 22664.38201 22702.02737 23380.94133 47704.99294 44556.82527 47819.51571 44731.60606 46493.54127 47252.46768
Pinolenic Acid ethyl ester 58510.99817 60585.83325 58346.78396 57803.67828 55554.21967 56803.95205 48197.01423 49067.08566 47779.41561 50750.40752 52058.66226 3987.081251 1487682.621 1493674.608 1394771.761 1515929.054 214676.9089 1424189.839 3113328.702 2981688.018 3076155.645 2960385.73 3054233.08 3089348.937
Kynurenic acid 307.2134607 74.78791205 89.71091933 83.1593287 223.5066081 842.4676929 45.28459483 83.36524102 162.100384 69.81424179 53.94716815 39.45269676 34230.72472 35009.9378 32992.68577 32874.94411 30099.18777 32565.71246 66074.59018 63175.53198 67246.36659 57701.65201 59550.98883 68538.82446
Biochanin A 43212.83833 43308.08387 44553.80257 46356.1813 43320.61537 43926.37204 40900.07531 41085.05674 40992.13512 46056.66885 44865.47721 41206.1773 821.458341 1667.435675 1283.231316 2627.67588 1718.611101 1492.912617 1684.407389 2987.425316 1549.498343 2480.536673 2808.804107 796.6321529
Chrysoeriol 77671.23452 79993.28574 89411.15376 80764.80502 86528.53948 86018.90061 74474.81268 73643.15117 74332.65435 68378.14516 68515.59864 68950.65744 17046.98865 17968.38617 4991.009108 16453.50455 16378.48812 17077.64253 5076.488013 1857.188929 4645.158747 4338.245046 6108.104701 5327.418014
Luteolin 2426.838734 4770.560809 5151.056043 3672.616757 4491.083242 8001.756491 3689.463498 3403.757054 2780.284649 6884.331167 4724.118389 5383.442795 203.6929145 375.2019252 219.7980818 469.1097971 292.2984695 297.8579709 37.4448745 710.1498845 14.04184706 291.540097 36.86861318 202.7190106
Isogentisin 433342.6825 458133.1258 421781.2702 638811.987 430274.3584 437773.4674 382943.5015 377206.7842 362916.6602 374195.5837 386286.2952 365585.3858 55280.81595 57195.63027 53106.14788 51728.10104 53152.74793 53801.56733 26022.13677 54097.54651 25041.62458 24468.12908 25938.74781 25256.6142
Kaempferide 609628.3154 598783.4995 656712.088 614637.3229 566111.2268 945740.815 2935497.145 3199405.982 2943799.585 3580959.636 3241945.263 3503338.622 6004235.248 5940004.865 6008421.892 6098925.159 5680584.17 5697922.711 2429733.538 2542111.359 2637961.827 3234555.467 2480709.981 2593294.344
Leukoefdin 3094.268413 1541.294 2475.993793 2957.84251 2611.064276 2021.520675 864.7007126 1583.75341 1112.041687 808.0873788 1513.404597 1364.240279 12526.44987 12876.03586 13157.93094 13725.24068 12498.89764 12442.99255 15816.57393 13687.59508 15949.16421 11155.87191 12073.26425 14397.28562
Eugenitol 52719.75873 55376.44435 57369.44362 60008.16054 55097.73359 53706.48527 57978.33665 57479.58771 60194.34772 55387.90469 60199.67366 59261.53474 4226.686133 2222.504854 1161.222705 1511.765363 1382.079883 4423.295454 590.39647 1099.909668 2790.458557 560.0006088 205.4861868 1368.240791
Gentisic acid 30742.08396 31437.46805 27396.66643 29207.92113 29604.69663 21548.1981 32276.49437 33372.86401 27489.31285 29316.75637 29691.07997 30172.98207 27525.4042 26639.84563 39933.91511 28407.02638 25509.10356 24709.95109 35819.69836 32223.30082 34002.18127 34631.21149 32660.37899 35588.52528
2',5'-Dihydroxyacetophenone 13464.86759 16913.54079 16249.52121 18380.73298 6808.221519 4821.203681 6843.764538 9689.961182 10995.65338 16486.84361 6776.144769 13550.02939 786.9226672 3041.548972 1957.342263 2251.264917 4082.973639 1507.540425 1425.655988 783.1630671 1457.02125 1659.85714 633.853762 1119.714549
1-(4-methoxyphenyl)-N-[4-(propan-2-yl)benzyl]-1H-benzimidazol-5-amine 4290.445763 2517.120539 4590.703841 5495.286565 4646.857183 4689.891906 5444.988129 5347.111396 5533.315139 5350.377744 6248.817334 5618.411706 3834.390812 3724.472255 1088.131485 5212.957295 3849.240476 3474.027896 1216.419918 648.2322666 3018.142348 702.8199476 741.3102789 953.7831153
Gossypetin 101482.0827 112266.634 87464.83204 115295.279 104444.4959 103182.7199 143054.2438 1752966.309 1507579.437 1749549.405 1777811.845 1707484.935 900306.5524 1039932.968 1002856.594 1117570.752 1081124.541 1073750.205 107044.0172 75033.71596 108064.9753 91013.23175 100070.2098 95928.92504
Icariin 199.1077546 180.2808518 142.3106149 521.8603333 287.0139345 262.9241064 189.2153727 315.8919146 393.6761884 130.1870859 253.3558039 279.6799567 7505.825026 5230.864697 3691.323328 4340.020842 9038.156132 8282.610724 7064.334136 4217.440425 6064.364846 5454.330111 6244.163316 6616.995264
3-Methylcatechol 167.9183254 163.1132393 20.97285383 148.3271645 119.6368968 72.74620821 157.9206356 171.5829161 136.210264 204.5027288 144.4341303 242.950182 1545.073843 1525.817563 1551.23824 1763.524425 1771.709204 1543.049391 371.9881654 640.3176996 369.6536867 324.941106 1006.772422 258.3374707
Jasmone 302016.8654 304095.0399 311639.9774 292155.7391 324235.1102 301649.5386 254616.991 223934.9709 250794.3327 246982.4223 240684.7651 238894.9184 273373.5563 276997.3011 273264.7543 279123.8232 241903.2691 258553.1283 234398.9581 255576.8625 239894.9737 263706.0152 251025.9902 243119.9284
Indole-3-carboxaldehyde 24812.20409 22582.66276 27912.93107 24242.66634 26108.99092 25792.92353 22385.03305 22180.4366 24323.34878 21406.0724 21549.85459 21099.72079 24504.37982 26127.41268 23923.46235 22996.71699 23691.10832 22978.85157 20016.90351 21102.31163 21342.61897 20325.91689 22897.90589 21523.79666
Lenticin 223688.9813 231186.9474 237231.9762 246547.0758 225823.5662 230789.313 232682.7931 228961.5615 228436.434 221441.8845 235834.6001 219126.323 85950.00073 83042.86514 80142.45473 86361.20653 81057.6426 79959.38674 32509.96591 29326.62628 32367.66486 32012.47878 31700.4503 36823.07088
Salicyluric acid 73729.13936 71589.78943 71769.10798 77685.89881 74283.16459 74748.40549 48086.71816 51188.55991 43030.77093 46663.46522 51152.42672 47242.1072 6391.894154 5520.945669 6083.047509 26442.16501 1671.345784 5998.932858 2590.768469 1187.101826 2263.499212 2125.498213 34409.26327 3520.967497
Citropten 2948.246803 3141.604395 3366.090668 2848.01336 3279.74706 3576.605481 3243.346419 3127.713738 4538.458956 3578.260851 3987.826903 4247.848928 1233.299657 1317.343412 1184.324997 230.6566996 339.8411469 1260.626475 9.162374073 248.530798 387.8068901 100.0922686 282.8529463 295.4171322
Sitagliptin 22199.01485 21231.02022 19229.60073 19480.25454 17335.51896 22375.40536 124.3902383 269.7072837 2143.381582 2165.064884 18.44865395 2701.835929 48.53090665 1503.710362 5293.890744 2247.760139 2376.191782 1606.459047 26.43377134 155.9692652 20.37612985 299.783912 256.3908215 12.70058879
4-(4-Acetylpiperazinosulfonyl)bromobenzene 2933.991272 2877.919594 2646.390359 2742.951019 3061.6984 2905.145945 6528.24617 7688.173245 7000.787828 7574.676556 6728.616585 7442.431504 207.9589224 506.0941321 66.55210525 90.35037345 70.98900679 663.6968344 179.326402 97.57627745 149.6717794 6.587981081 104.2640968 172.3077887
Daidzein 1190.741461 1774.869388 3411.026282 2642.196456 1974.171474 5608.160849 3355.277454 1699.099277 2185.695704 2304.289725 1402.680992 3485.484486 12767.31516 25555.28934 12095.59512 5492.551948 12628.81277 10616.0546 25831.33318 41277.86458 26145.73581 27013.83465 24891.55997 24109.24987
Isoformononetin 296.2511967 473.7354018 357.0178936 383.2869123 267.7243393 446.8021503 213.524348 291.1376243 278.1444595 249.0830577 295.982641 259.0019942 3415.626306 1453.697059 1678.246164 2569.702961 2486.294517 3253.688622 2304.016078 2436.998091 2550.69311 1798.925514 1339.483214 997.3431602
Daphnin 2411.465503 2231.791392 2640.038304 2079.261444 131.4812519 2584.430983 2132.587912 2645.530635 2157.605922 2824.754018 164.2057462 2715.229131 24099.36353 23037.27325 22440.08739 24120.55735 22481.29831 19970.56577 70547.23051 68419.30509 79096.92067 70152.1605 74582.80871 84291.85859
Isofraxidin 784.1768818 805.2067178 742.4159214 536.3523476 475.4173257 384.4659307 1299.61169 1103.097322 398.4879407 679.2171152 159.3493885 206.3123697 17922.81279 17689.05409 16912.36203 17646.88114 17094.22168 16903.30989 2948.048278 3561.380288 3534.41865 3527.518497 3024.019646 3190.102987
Quebrachamine 16175.37101 16119.21382 14672.03866 15997.1888 14945.92356 15164.72978 9712.993659 10390.68717 9000.140399 9875.239564 10173.28582 9789.914012 16186.68583 17398.84686 14604.23979 15724.79732 14711.93286 15617.99854 10428.35474 9349.48075 10711.00026 9517.345806 10336.72668 10331.35346
Formononetin 33830.56138 36274.94935 79514.22953 34788.48323 78975.91912 81686.72634 29278.40934 44865.02948 51185.70217 32609.84218 54197.02457 32821.55617 174.6740359 235.4051144 72.48331656 5645.899691 126.6150518 12.67469339 42.24900343 268.1503714 176.6531925 29.31016246 98.36097607 9.241974878
Thamnolic acid 2666.301282 3141.844776 3614.890697 3181.032474 3682.544519 2027.724159 931.3747698 1462.538732 1317.572904 1322.197551 1384.12446 1894.894468 6942.352959 10456.47977 6782.246717 5835.980227 7649.827796 8975.891582 6694.699374 7219.141421 6662.162858 7761.323355 8890.085037 8796.26186
methyl (1S,15R,17S,18S)-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate 265699.746 279294.6873 289546.9736 272982.2437 263280.4441 270564.9186 200448.955 210231.5201 192398.9394 193805.3442 220014.7867 211723.1377 252671.2138 268845.5871 259450.5612 271572.5578 265542.483 247011.377 187037.8928 165060.8971 183413.2669 171416.1544 169337.6438 179036.5866
Purmorphamine 66.32080902 94.1646626 54.24153619 56.47506027 21.45351561 133.0909946 74.47027036 105.7320687 60.93830343 11.08446787 64.04892859 21.45363459 2034.085557 2264.077665 2203.770227 2098.565456 1947.02207 2343.939204 2313.674791 2006.408954 1740.624414 2516.292716 2310.728642 1580.701287
Luvangetin 349.3833311 96.06274269 44.61494806 53.25673869 427.2601899 88.82821758 3368.685779 26.42744996 2806.866974 89.23070138 2605.622531 28.33675381 63792.96229 63736.03045 61054.7268 67358.54563 60326.5309 60893.23636 22848.93002 20971.07109 22371.85337 21605.60809 22193.43988 24871.30551
2-Dodecenal 123407.3765 95161.03886 67246.58462 47505.11555 45572.14801 95153.99196 74520.51733 134145.7823 115354.0232 34969.57012 12986.29298 23376.88206 49206.63598 82103.19052 53974.9435 43213.88471 25253.0859 28942.87394 27838.79106 16646.74189 38239.44161 41820.71831 36580.6804 28406.9795
N-3-oxo-tetradec-7(Z)-enoyl-L-Homoserine lactone 5606.637853 5687.680094 6080.848447 5790.790499 5191.928206 5789.238042 5167.040486 5742.496393 6106.669888 4995.83203 4703.693506 5137.233218 7080.355501 6514.661842 6121.651243 5597.337309 5943.903602 5716.508812 5598.602711 6245.163794 5650.910746 5597.871814 5398.898524 5883.113064
Ochratoxin B 374044.9221 355961.7703 353858.0944 402334.8663 433523.3932 341495.7287 235892.6103 379191.4895 257613.1304 242173.1344 254195.9738 256212.4403 57180.47435 36901.82304 64209.45055 42938.43414 58637.54961 637.4770063 647.5509249 422.2499126 200.3345001 760.1303313 247.2400183 56391.07242
Isoimperatorin 49863.69585 55252.78932 47783.51832 49281.10861 49288.08541 48345.65867 43360.82587 41292.82002 39101.35533 41931.34235 46747.98108 40913.77655 20708.09938 19848.20541 5710.119098 20827.91086 19933.46067 5920.017489 1216.874324 830.4837606 3334.43245 4012.700026 5047.252313 856.1404415
Afzelin 82538.13213 84040.83392 82526.29285 82374.29 79050.54351 85968.94722 60455.46625 59086.56346 53834.20215 75919.31812 56318.51978 54567.74773 28133.94301 29231.69307 34183.43484 33941.21529 30036.86051 29516.69334 9324.350861 11471.31477 13442.55938 10538.46109 11990.79114 11416.23855
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one 3713.04131 3529.324441 4655.136738 3500.708063 4559.515862 3602.483311 4368.206407 3358.482922 3283.560319 3540.604876 4434.406362 3924.933005 24471.34906 5814.685038 4692.984168 2754.299695 6403.601113 5492.375867 3428.399393 2833.522094 4155.883274 9637.277003 4329.889575 4212.764146
Hyperoside 94366.00909 118914.9411 65039.77503 101031.981 107067.1016 96647.17384 104448.9265 41170.87589 77780.11553 48617.49087 80602.76473 40808.74299 1917974.371 2034949.75 1901149.302 1945742.88 1837195.097 1858961.734 2631610.619 2474698.601 2493630.433 2478388.02 2384766.341 2646190.259
Isopimpinellin 82611.06607 79867.1054 83063.97587 82398.19459 78507.27173 73091.13433 88754.62799 97767.28 99289.40665 91419.11234 95875.40321 90430.20125 13503.14882 14321.28346 13162.50716 13416.05464 13801.17376 12917.69989 6983.111005 3948.756961 3602.364176 3805.230273 4643.997389 2380.690615
Byakangelicin 21436.9916 22830.81954 24060.64445 24962.13398 22747.06146 22856.02972 22476.43152 23148.94065 21241.15192 22009.5583 23651.31206 21992.26992 2483.283332 3503.352692 2584.555675 3954.88233 36.05876665 2754.427563 1622.539519 1115.862838 2747.133718 1784.713121 61.85042935 1725.288429
Mundulone 8188.968593 8556.630638 6382.777082 9550.654016 8282.547597 9082.211942 4694.928189 3224.889389 4676.850864 5171.290392 5225.305926 4935.058529 9221.170719 8882.90486 9006.852309 9600.984339 9657.639579 10279.20287 1076.689686 1940.34605 1526.473548 1879.774732 1930.826068 301.1059873
Plumbagin 1773971.908 1435222.026 1429939.793 1471789.869 1399579.579 1401640.372 1143617.446 1605083.412 1116099.671 1491889.637 1263984.14 1503588.486 1300579.557 1264580.368 1157878.735 1702761.122 1735900.192 1671403.81 294328.7228 262727.8442 286330.5439 289638.9299 259495.6498 290196.8419
Indicine 1999.016258 1204.871516 2168.972036 2319.783762 1180.065266 1608.197691 2097.618975 2117.619398 2410.931224 2030.785517 1871.302914 1985.354342 3007.474065 3147.731723 3580.824487 3223.70515 2551.573726 2941.800749 3108.855078 2702.407427 2773.291209 3331.822515 2966.906253 2832.561813
Seneciphylline 6335.707371 6689.567535 7256.657544 2942.039421 4891.212882 5113.294537 10578.31241 16462.80102 11186.80645 2959.901365 13265.52727 9432.334268 11385.99843 7768.777511 7104.758072 15216.69236 10655.93519 14641.29683 5859.250269 3607.313357 2365.882665 2105.83093 5698.122919 707.6246916
2',4',6'-Trihydroxyacetophenone 3698.272014 3700.061299 3590.496747 6211.785298 3624.108594 3361.744545 3506.329526 3475.860609 4197.849259 3077.456133 4694.718796 3591.958606 3335.076686 3046.254615 3134.815061 3343.711724 3207.013279 3254.915328 4335.722305 2718.481276 3118.446308 3124.606668 1821.226092 3288.525925
Retrorsine 16785.5844 19491.12467 17775.13546 16345.66585 18424.00171 17273.02084 15191.08461 14122.98585 14467.7428 14704.89424 16337.81065 16460.57452 1006.456139 940.9788725 150.7451255 170.4219975 233.3190705 926.6800803 1813.420291 1923.84613 1683.698334 1046.644181 1036.177105 1331.153373
Pinocembrin 25324.65395 29613.24304 20669.16637 20621.80096 21010.34185 21132.46214 10465.92068 18582.03015 16096.89804 17944.26143 14981.30441 17297.47646 9451.478332 5496.023296 50535.87545 66967.22864 20168.28589 15093.59435 1001.863809 1429.270518 2016.771267 1336.623215 1286.990806 1787.789327
Linarin 552412.7547 524839.8742 465151.8532 531525.9474 481493.3058 481017.5677 457774.3845 470768.2002 429524.865 453974.0218 508135.9864 457254.9795 19255.89883 19137.85087 17906.32751 20096.44404 17625.44746 18296.87514 19884.65802 16788.33541 19227.12992 16863.51893 18036.52236 19222.27674
Aromadendrin 363376.1587 362698.0897 342689.8931 405083.1239 396480.546 340013.1839 296816.8756 322314.06 252511.4695 268911.9391 255594.2511 263477.3723 191525.4419 3368.720846 190446.5948 99611.42647 199270.6171 3938.431911 12896.6362 34009.58228 39558.79288 13228.69375 42777.00123 249152.6224
Isorhamnetin 19159.51819 20640.52592 22264.83435 21290.15489 18718.00643 21411.05011 23027.98684 22856.90953 16014.39384 21808.31696 25599.92672 20316.09567 18053.8455 17458.4632 16586.17736 18359.31656 17334.51171 13823.85338 9617.859088 8867.215707 7502.442651 10249.7137 8641.618281 8594.088252
Morin 468.7309682 525.2614043 737.595647 767.777119 46.42797981 658.1033328 484.8577117 504.1351593 40.5305586 632.6624322 23.15701193 366.8275523 3136.738562 3297.706421 4084.317375 3185.36003 3200.910405 2940.739507 20325.19924 17131.92409 18995.56322 18666.11546 16799.57051 19947.49859
Datiscetin 53936.42228 55417.66564 56062.26966 55669.35627 50707.08571 52468.79845 39748.38558 37060.01057 34060.70546 36622.70009 36670.03374 36937.57327 62041.444 67617.6066 60621.91889 79933.54143 64241.86996 77059.0722 125323.7728 112423.4735 141013.891 122880.6276 115622.6061 123647.1034
Oroxylin A 468524.8388 521906.5525 181943.2388 208394.2069 184355.4967 189231.5673 143098.7468 140713.3637 125479.2491 135625.0793 154587.6772 127848.9216 22590.33614 1189.489191 1118.815766 1389.049946 2259.1205 1054.087271 659.7077186 3049.004082 429.9487154 767.1986828 318.0811641 166.1397113
Astragalin 727715.4974 768010.7636 804228.9202 836565.8386 775032.0996 790874.3446 588632.0397 587941.6269 566017.2786 567361.3493 634724.8205 586705.7024 5724529.515 5843044.426 5580876.477 5680578.406 5989345.903 5614574.551 6515202.916 5731013.982 5701108.362 6008561.688 6005958.53 6038219.077
6-{[(Cyclohexylamino)carbonyl]amino}hexanoic acid 95.03653078 46.77074456 7.870450085 113.5913796 11.47563633 49.94537898 134.0895983 54.43517648 8.024935607 109.3151879 23.09847751 86.81624959 982.9643347 1507.808505 1337.046673 1244.820099 1342.643149 1215.851193 592.1259039 652.7140421 947.6034128 1067.87122 678.5873891 927.698462
N-cis-Hexadec-9Z-enoyl-L-homoserine lactone 33932.25076 35495.6724 34392.90532 35275.21437 35457.32612 34946.80269 42901.77067 38553.2415 35372.28332 37825.99578 38412.66078 41077.67002 35653.16448 36597.17877 37986.15449 32851.15786 32390.78755 33610.20177 49015.62832 50328.50747 68668.90199 65167.58086 65491.77784 52248.54377
Casticin 32987.79906 33454.27847 33381.61379 33678.01378 31681.04235 32087.43267 5327.77509 5237.80064 4739.806393 4917.868297 5271.883355 5005.681243 6945.929888 7499.797986 5609.22965 6829.086707 8100.963799 6838.180883 688.8003226 242.8238764 84.8462833 586.78826 294.1652902 758.0326337
Eflavin 20.88175016 6.252549885 65.77638532 14.35784348 24.45806566 50.29188474 71.36550784 30.9036351 7.755386188 53.19982746 28.1656204 18.61181223 784.5403638 934.7028724 733.0030154 734.3752552 920.9710307 784.8374851 58.97719861 48.57607371 23.50216835 29.50202988 101.7105478 55.5976851
Daphnoline 35563.63632 46853.90172 40550.52972 43958.50524 36675.29301 36466.94564 9358.512904 9026.222082 9545.352735 9846.039285 10517.31887 8889.711974 112.4090169 137.6288618 3332.798727 47.3698153 4972.060056 3014.331881 98.46390424 2409.510851 2817.30158 3076.708275 2345.104768 2432.124775
Isoeugenitol 8570.444647 7897.900714 4915.738058 11505.3282 4492.887056 2434.839018 19308.32267 18100.36007 18315.67777 17071.01269 1213.942571 19107.91647 67383.45463 69287.02062 68637.74891 71583.47135 67694.16599 68720.32223 18821.59409 18138.84018 17076.04217 17925.65462 17956.47711 17987.62418
4'-Methoxy-alpha-pyrrolidinopropiophenone 33322.59512 52877.34179 46149.05203 39409.51141 35058.6131 36684.77789 40814.70362 35974.94004 27156.87445 40160.70136 38494.13703 38021.9843 130202.9862 95177.53165 105219.0891 163431.3038 101863.5354 96673.52962 233502.7788 221544.8962 272511.9883 251457.9165 250750.847 297845.9441
Eleutherin 2107.944868 5011.783792 4643.81997 5103.367071 4838.475786 5046.330836 4848.82927 3612.013989 5054.231416 5420.494446 4170.158361 5169.275614 328.0551976 253.1488583 195.6610746 188.9566553 69.51023513 42.53844665 182.2526956 87.77425377 92.78308906 175.0090136 157.3606219 92.06903719
Adenosine diphosphate ribose 1387.011873 7952.754257 8930.018391 9136.77264 8468.120693 9337.113437 13499.33799 15575.48922 18365.80524 17755.88919 19152.42388 18109.5017 4222.910188 1503.024314 4316.650948 6555.889888 1528.515023 6079.860108 601.3576908 378.8506258 168.9551064 187.2607373 524.4446857 685.5961219
S-Phenyl-N-acetylcysteine 18115.02673 16955.73807 17566.3646 20174.30913 17344.13515 17712.98654 17109.21782 17200.28748 16311.18777 16899.88469 18954.38524 17085.59775 11462.0136 11818.53892 11149.55163 11488.34489 10095.04167 6288.529711 2051.354697 1152.307643 5472.431222 2542.24617 213.1138231 1954.922659
Dehydrocostus lactone 9524.100393 11797.48791 12728.42446 13443.25833 11680.33083 11283.42834 7945.023994 8732.84075 9403.415163 11514.10783 12572.25399 11029.637 13750.63357 2230.367148 11561.52309 9822.725256 16487.41776 11304.98606 6226.072786 4059.24422 7224.27745 4988.211187 4491.638863 7191.982308
Samidin 63004.63102 59751.25422 63567.48264 65853.22752 56743.47019 55231.84201 45587.18215 45067.21447 39358.6005 39541.57185 46073.29797 40992.12136 1262.987092 1603.162399 609.2362514 268.2603755 314.286193 651.1795399 1357.373264 1898.486477 2173.859962 483.4129025 830.2372033 1759.517659
Visnadine 17974.77707 18516.12595 15133.43495 11518.17611 15456.57577 15833.11769 20566.24723 16273.32975 13230.97108 16431.44747 18166.58407 13950.5215 1053.059148 4086.958042 38.45567275 1260.398499 1070.829671 1018.917135 43.59395861 610.1587054 20.11561801 794.035595 930.7103873 8.578697271
Pelargonidin 3-glucoside 738.3244973 657.3309121 968.3886593 123.4478657 989.7724681 430.0293277 2716.800185 2662.157096 2582.437289 208.912969 2225.246105 2661.426907 188.6824304 38.25933173 780.0522702 124.6874224 438.578858 345.3664632 194.5894209 256.604089 114.3530839 138.0368355 258.1993611 550.634574
Tenamfetamine 50450.74204 48062.21223 46698.2727 51078.87844 46472.55875 46237.37106 51598.56394 15053.55241 45546.81153 29401.34516 43717.17119 50538.39398 5352.327928 3713.565364 5116.415845 6980.924624 6385.551987 7864.404654 1284.564491 1128.187686 1269.513658 890.0993874 326.4752209 275.0377976
Isotretinoin 96070.29578 47528.10461 74900.57417 46397.46241 41909.39526 89417.55898 49831.92669 51293.59959 93706.07611 77597.19751 30659.72862 65279.0025 61176.92873 83740.1749 79582.5081 59829.99823 119814.7538 97123.28527 124269.1712 47928.66596 81917.34723 109146.1274 64567.85232 87630.37665
5'-Deoxyadenosine 1270.142005 2574.5199 1535.006841 3021.103203 2489.301869 4259.34896 9890.283887 9065.01891 558.6813236 14153.34513 11716.99149 529.8323457 220130.831 211869.9514 208436.6066 222159.9822 209874.0546 206819.9674 97886.94107 88266.51588 98651.6076 95965.48872 93976.28551 102202.4959
Glycocholic acid 266.2556093 544.3360287 535.3701349 531.8915531 510.5995651 509.4346831 345.2454047 230.8527064 428.096803 241.2971041 180.8776209 321.8488178 775.6470285 1828.996984 1433.20165 801.1304212 822.1667483 2192.012467 12256.81127 11917.50413 11762.98019 11348.85674 11505.24785 10396.93911
Brazilin 89175.95471 90523.96413 90817.22746 90872.62935 87792.25401 89056.61452 97482.19182 96957.31582 93218.92189 95852.27601 93040.9122 94017.11495 717.5549842 3017.492073 3507.72457 118.7742932 226.9979414 4409.924117 255.217407 108.6906022 558.7779355 416.4246085 1003.579904 562.3247174
2-Methyl-3-hydroxybutyric acid 78618.70885 113159.095 112221.4232 96475.03112 115261.897 106173.1226 71581.06059 118715.6148 135184.2158 114540.5375 124677.7306 114828.7151 67346.04835 56738.31461 58778.89822 44761.932 54924.59574 55039.01809 10913.10789 13740.08897 6720.860556 25496.64567 15788.54739 4755.177422
N-(3-methoxyphenyl)-4-chlorocinnamanilide 229.0307062 2672.168944 2006.453337 2368.698276 171.0460966 232.8374027 3785.976656 105.3368308 2990.545534 3513.6083 34.03022852 2314.119602 57084.88863 51808.3887 35304.4357 52856.06976 60204.97964 46552.03121 51806.6959 53955.36346 58044.08429 59429.88584 50684.94678 54900.77813
Cryptocyanine 39749.12124 41844.97616 40039.15674 39116.05099 40442.36651 42768.38301 28354.03675 27816.22008 22914.77278 26466.53084 27280.39794 22845.8497 148.0081813 158.1981644 131.023597 23.61660999 230.9896388 170.3309844 88.31978385 451.4242621 129.0816794 166.2871061 86.21700448 75.70298178
O-benzyl-L-serine 27197.55197 31923.43425 27635.81572 30397.84688 28516.68412 27879.63637 27055.94255 25690.93687 24141.1955 26797.24014 28138.73203 26149.81741 29153.73284 29240.9775 29317.14786 29664.30259 28848.12606 28212.35485 15056.71484 14587.90052 14555.12689 13865.71788 12688.48384 15701.15462
Proline betaine 2513.005841 2249.654714 2332.600449 2626.836756 2292.153929 2381.853927 2325.993069 2794.693674 2145.381902 2651.677484 2964.643387 1902.897533 15960.76332 15382.21943 14830.57555 16072.73028 14560.73035 14421.04709 9579.422689 8110.870384 10212.44096 8344.863442 14149.12648 8763.823672
Enoxolone 4985.710578 3286.533969 3919.473354 3873.521511 3502.251426 2722.666404 4943.820652 6887.929263 4413.187625 4828.715473 5275.374018 5240.095297 359.2496533 1040.372591 664.047431 560.4105664 613.2228231 401.8687914 809.7651109 469.2750673 1040.458409 1216.804635 532.892113 914.4573678
Methylguanidine 8538.598943 8001.291369 10782.85279 8232.682741 7256.310198 7560.047985 5944.178231 4623.259303 5159.949876 4429.730394 3827.382673 5018.647046 3249.158112 5695.286068 3868.329742 979.8024816 5028.045963 7588.219469 6651.35538 2290.567842 5837.098523 2040.750232 5555.855263 7754.208959
Zerumbone 37235.19018 69679.61526 74319.41434 75130.67442 72320.93225 75336.22135 76661.28356 62170.63532 26243.67058 51004.73066 107232.3799 104560.623 27746.98517 59860.53417 29306.73653 32209.06239 24190.98216 47399.11346 57688.93825 41520.91674 40468.21767 31825.43796 25749.32071 63153.34666
2,4-Dihydroxy-3,6-dimethylbenzoic acid 1829.075897 1755.611562 1754.140394 1254.40867 1284.321797 1420.98562 1123.768984 1080.217269 1062.150581 603.2135828 489.2734606 713.0345614 6950.403836 6660.516079 6818.950933 7582.250145 6696.396031 6591.069135 5628.057844 5937.73684 5944.364797 6315.920168 6251.655869 6219.809601
Gly-Pro-Leu 12455.33327 13222.91057 13250.17786 11555.8133 13612.06094 13739.44925 22606.23516 11096.45771 8650.774588 8990.201691 12922.52943 16784.50804 18253.82707 20582.37628 15812.60557 24779.60619 15289.79463 16302.55985 8025.459277 8623.375474 11033.83205 9918.145829 9967.193842 8186.985985
Isoalantolactone 242.2558577 344.666994 54.03702193 211.2548306 52.50179227 65.26743508 72.27388461 143.9709676 43.95957628 93.29417301 47.91419508 182.845485 5327.68231 5575.370986 5781.932686 6392.136807 6329.890027 5541.765706 5317.171172 5066.187473 5980.504508 5523.373989 5645.230141 5924.458733
Pisatin 681.1223246 845.798182 2095.986331 325.3869787 879.2272552 1277.49104 3118.761207 345.7657709 202.2432659 1025.135559 1104.906209 1260.479716 16925.35482 17939.19578 17257.79724 16518.51145 16220.39623 17126.26412 38188.27484 35233.17799 40653.49188 36334.51869 34628.27706 33804.171
Methitural 11173.34506 8144.78178 7268.896648 7558.32668 5091.677509 4815.33473 7661.368252 9757.950637 8971.13571 10017.88504 8368.594838 14014.83379 5330.002919 1695.03156 3750.519789 4700.347117 2860.888397 4951.71821 1250.22104 2927.949593 1280.73845 1391.183017 90.09361447 528.6253526
Normorphine 59379.48787 39479.26621 40920.54455 41392.3247 42132.42582 41974.40319 33288.57791 39091.46944 41685.38825 45875.80709 38247.28623 47897.49465 9361.418513 10815.851 8311.161188 2400.710021 6192.121312 5233.798385 4288.02064 4503.843908 4364.372577 4821.720561 3958.730207 4019.048137
Neriifolin 250.2932329 208.9570188 73.04970701 23.78369948 525.2042284 1047.799037 57.76096303 1208.976082 963.2155684 1056.516078 215.1871369 2913.80845 28905.11153 24135.92738 25623.06753 30007.51404 25737.17028 23140.17514 16158.30862 15704.19175 15623.12078 16144.93147 15148.1283 17640.00777
Bufalin 64.1082804 290.6239616 181.1807219 23.61891665 312.2191615 59.45965182 740.259249 215.2666594 119.7818703 100.7749488 63.65883184 83.45412641 9192.424202 7480.697005 4342.094318 8291.069483 8059.509459 9264.082766 15926.47328 13191.04274 18452.23773 12906.47695 15776.81228 8918.01741
N-Benzoylaspartic acid 32170.60698 35668.71272 45646.25323 32999.0147 33483.67682 28769.32877 365847.1923 342255.3845 328747.5077 308628.3338 336729.1824 303942.9727 83171.97186 108829.1535 87707.66458 103678.9443 102197.35 103787.314 4283.145273 4409.81322 11962.29209 633.304124 1974.192658 243.9436894
Prifinium bromide 222.7497373 697.3394773 301.5213477 747.8409175 182.0563667 1139.575384 4717.684545 9961.08739 7910.59287 8347.440313 3449.396224 8661.066962 10472.6777 9243.808679 12246.38786 8434.123088 15079.36994 12252.56295 3662.709722 300.7041974 3217.221101 5491.620677 1332.415111 236.9703143
alpha-Linolenic acid 31084.48749 29969.73906 31334.27729 31555.2784 30185.63022 29701.88089 37928.24537 37399.56895 36667.14018 35024.0796 40455.8381 36624.78385 244851.1865 253536.0224 230303.9218 239571.8983 245400.2182 234537.907 352726.6352 343378.2142 366564.3455 355573.5259 346279.1829 361465.5075
Farnesoic acid 16.66348612 120.8102131 45.93717534 49.65279605 42.33426283 203.903276 169.9007209 105.8383863 152.6760829 145.9263067 19.14390013 194.7503704 1980.582251 2358.513998 2039.459801 1890.640951 2090.759848 2199.674509 981.0129555 1427.7827 810.6637098 1048.402328 1469.057725 1578.752732
Ophiobolin A 22.44957277 532.8595835 112.6361588 1718.760292 1726.640429 31.73912155 1456.713754 911.344303 31.14725536 1402.502205 121.7971184 19.8013768 40844.62072 43861.49763 41902.99268 42625.5597 43528.06221 42998.03778 38719.37141 36796.05185 39492.66781 38016.84215 35350.33854 38059.21576
(S)-2-Propylpiperidine 3982.868312 4205.448275 4559.889769 7817.704139 8247.743901 4548.515085 6967.348776 4416.532267 9864.129246 7539.824291 4195.760984 4602.385582 6804.299314 2850.437419 4483.319048 3406.61237 8867.406251 3167.045922 7161.772735 5196.007907 3271.108359 8241.47857 4964.284759 8099.47692
Fenfluramine 12058.40544 12997.47689 14495.58917 7423.199949 10084.68288 16428.03296 19271.73829 20504.16457 19368.35882 6731.474816 23594.52847 12223.27149 32624.36639 41910.69126 18112.42093 39456.32815 46041.51489 39695.30046 26144.85075 24505.81112 16656.62675 25642.44217 25858.21689 26145.06968
4'-O-Methylnorbelladine 2203.309389 5292.677802 6626.852866 6642.637908 7160.900921 4152.130227 11099.90766 23933.98285 10774.05108 22755.50904 13612.20278 1810.47397 18028.78934 17166.23911 13988.45119 15486.17702 17253.45739 15371.39349 8490.947574 8019.952091 1084.977794 2015.46404 8840.192007 7721.401169
2-Amino-muconic acid 13665.67933 14025.52301 14070.13831 14270.90812 14120.94328 14160.21394 4849.498016 4594.954098 4133.749439 2287.228405 2308.838811 3392.743078 2515.836039 3563.725622 1884.941794 3131.576875 2184.001567 3177.696589 4068.012239 1778.220103 1915.157911 4155.765354 3813.459213 4061.050132
N6-Succinyl Adenosine 105128.9962 111137.1491 112870.2646 113726.5744 110548.2078 110622.8435 96211.80423 93364.58074 88378.00075 93781.30154 103859.5868 93129.32157 88932.32398 85574.37591 86224.15099 89739.03384 88134.85494 83114.95474 89046.07961 81187.05352 91537.67627 84627.47744 83668.49555 83457.41959
D-glyceraldehyde 26513.20403 25180.67275 26468.20152 25968.78639 25260.4136 25067.48684 18932.3393 19491.06567 20207.29634 19091.05376 20819.6832 20143.75063 23313.63295 23054.01 22246.90873 23337.44882 23494.0277 17534.49849 14241.88605 12973.48359 13117.73951 12136.13519 14123.88253 12137.76409
Arg-Met 872.0478457 1391.963143 1023.58434 953.397055 781.1089987 1090.566582 62.26070352 51.46388873 119.838074 192.4657255 44.63838284 117.4742249 24.35254206 77.88414677 137.5853653 145.8261316 51.66649576 55.12804646 49.3704553 27.71113943 42.60508802 47.13639825 48.02727342 34.10710392
Met-Lys 4194.008495 3790.606619 3994.108485 4342.946546 4774.145707 3671.176833 2794.963514 2845.405698 2206.350012 2471.670687 2850.230922 2769.615156 1704219.424 1775139.799 1577424.014 1906288.06 1697134.282 1657432.42 268399.8557 276540.1346 286461.2966 285956.2115 264416.327 294417.6022
4-Methylcatechol 319.5825 102.4025274 106.1495778 78.4968058 622.5628092 94.78469826 73.09975869 254.6346019 270.0573085 200.2397464 252.3678042 76.10635179 10116.35865 9998.492511 10624.81935 9419.768909 13926.22789 13588.09473 14662.23133 15472.24296 14818.55478 15077.42321 23393.88371 14713.87508
2-Isopropylmaleic acid 33050.39502 86464.56093 32641.62836 34027.37363 32435.25005 78788.96033 34768.67982 35308.65345 69248.34462 34271.47464 37801.08171 34274.84418 64631.332 62157.88846 64570.15144 63923.53866 63101.63783 62744.73677 25802.09696 24392.69318 25753.61715 24957.78246 25615.12582 26303.62235
N-{4-[acetyl(methyl)amino]phenyl}-2-chloroacetamide 30768.1596 22164.49534 22810.01827 21121.4212 20194.65117 23723.52893 19092.81403 14327.21993 19971.86146 18210.71932 27465.48716 18498.57491 1754.710666 5151.408823 1902.909369 4114.770947 4356.220711 35.5911837 7886.969246 8470.617453 3607.606852 7707.397696 10382.11328 6353.660886
Genistein 14365.67953 15524.40937 15585.86785 16397.69312 15270.75017 15385.47765 8684.590409 8204.154966 8404.589773 9751.643518 8612.622261 7972.592272 15809.37447 19164.77786 15604.28611 16465.2726 17560.44841 16484.11135 10633.69664 10700.0882 10669.77906 10606.85054 11178.58341 11984.64475
N-Methyldioctylamine 63965.57234 75925.23113 91612.1872 92472.54689 103579.0226 83659.05416 100884.4903 99555.3513 76998.7637 99031.46754 140784.9974 120897.8248 124791.3723 113891.087 112033.7498 79253.72339 51779.34364 87514.83462 75945.35622 63727.71449 92979.28899 86649.82378 83571.31344 79096.15206
1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester 30530.19038 28396.01176 30758.07141 28809.32089 29837.80784 28273.0347 29565.28854 28403.30753 28995.96423 27832.86952 29240.61296 28390.47497 6254.360727 8956.547362 12608.97211 8455.547841 4827.772248 10519.8815 14728.81268 15031.61916 15847.51083 16091.7391 13550.283 15483.87447
Difurfuryl disulfide 17642.89918 17649.31958 21453.19069 21279.42056 21156.04732 22025.78773 22761.50758 24059.31966 30314.37245 26879.60626 32157.06391 32182.27932 3899.016859 3166.157882 3016.91669 2920.760734 2839.425531 2789.527052 247.9967995 261.1980722 694.0106787 356.1792271 755.5149102 576.8127415
5-Hydroxymethyluracil 98161.89574 91067.284 97256.64387 96369.6222 92530.53377 94458.87273 58929.10791 61781.27075 57684.97105 66226.54979 42385.08368 71026.20945 56229.83194 57383.88765 56770.13963 47836.38689 45330.89321 44287.1465 86711.95389 87401.81447 92590.40926 88570.70443 84192.96794 82947.53216
Metronidazole 45811.09779 42875.99307 43043.11714 46227.9518 27809.99008 41278.34797 34691.19411 29114.33305 33099.86876 33608.30257 34067.88102 30491.55865 9971.876008 6541.143848 9839.405737 10598.45163 8824.828112 9674.441394 4201.573328 5107.20215 4454.848339 4963.538156 5027.620733 5157.00805
Glu-Met 77478.99261 71991.13424 76403.72785 78129.1827 71270.79025 76116.5107 83471.67519 90867.64605 81501.91209 89264.7965 93167.33074 88493.76812 29600.02038 29953.59851 32760.69802 16853.99499 28476.40048 20251.03165 14287.59646 15225.39113 14688.22887 15090.9514 14815.56609 15880.00193
Harmine 32567.46992 32304.24799 32483.91594 32887.87484 32411.78941 31320.08801 43672.64905 40607.45411 38432.82163 41002.99482 43834.77166 41772.77912 16483.49627 16145.16725 15934.43855 14883.3116 13744.57061 15134.20209 6676.012999 7171.940122 7340.848875 7151.539808 7281.530845 6768.612379
Beclomethasone 1836.81541 2426.694254 3101.814268 2637.976029 2997.416968 51.78626127 4228.201446 2763.700365 5482.284321 2248.201654 2371.393531 4298.372547 3776.991201 4894.196347 2170.412889 3080.556571 3417.04835 2250.457319 29188.97683 23419.90869 25497.38467 25591.39304 25137.78207 26511.43218
Dihydrogenistin 515085.7087 522251.3485 544791.2568 523685.4461 524759.7596 500803.0448 474663.751 518966.431 520782.582 525042.2527 495696.627 463129.6156 14606.75255 15116.78367 6661.649045 3269.155134 8818.84231 6447.709218 6085.072671 10045.9498 1897.383183 10630.77656 9949.927617 10859.97301
Niflumic acid 276291.323 277118.6577 281896.8944 286764.0779 283478.6662 259650.0457 327832.2271 340970.6204 313264.4559 325084.3694 357825.2898 331277.2608 38001.82814 38639.81715 35598.22464 40444.97829 37941.24202 38007.38557 18971.30349 19714.99262 17666.256 13483.24614 13782.6486 17551.70484
2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 149.2267727 106.4348698 402.5246515 304.4297914 132.05004 330.0868955 403.8863762 1129.408636 33.04268236 932.5791742 559.7794406 97.22205332 11459.29167 9949.495106 10994.30979 11088.25142 9987.202053 10349.54424 35748.79934 35256.38566 37484.8366 36079.87659 35141.34882 37584.41017
4-Aminobutyraldehyde 914.6051862 401.7099374 818.3263838 2006.05308 318.1222986 166.5117498 997.2081469 1123.17308 995.3404834 573.566725 1885.176584 1492.231291 1982.40082 473.4137192 2604.275694 2649.674118 994.1388846 1327.030272 261.4731691 56.46963175 365.1279529 467.5029931 1169.874561 192.0925953
Diazepam 35943.33007 35850.66653 36585.41177 39538.61446 34635.97049 36030.75155 22967.91335 22410.78957 20216.94476 22103.40641 23272.65979 21345.43501 61434.1274 59487.66318 31778.22206 61868.07409 57792.44335 61737.10608 28385.05898 22996.67833 22540.21114 24772.44608 23601.39628 14116.49191
Benzenesulfonimidic acid 43374.30617 45296.61858 42456.03697 44870.94142 42159.17115 44044.0133 46753.9606 46095.4398 43203.57644 45387.08285 49647.52812 44415.41229 302532.8919 291802.0074 284052.1986 294302.2512 291880.4702 271564.7703 120575.4713 119498.6657 127450.1942 124025.7101 119400.6864 125700.8548
2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid 54783.35702 59541.58592 55371.19639 53505.75684 55534.3311 57594.97156 46640.80596 46282.8373 60054.86326 43296.57692 47939.46301 45335.0234 52549.85916 54646.57564 55067.752 51616.94894 54166.52797 49235.39908 46245.97776 47913.27085 48954.32729 43604.69323 49891.23923 48887.55815
Maslinic acid 4294.682206 2524.251715 3889.95202 1867.520969 2052.872805 3013.525665 2068.43989 1981.572959 1861.481583 1969.697871 1630.127415 2285.19436 7042.684049 7836.013001 7966.686954 6209.245625 8399.82009 7476.869247 2116.370388 4067.730126 5614.832343 3707.279116 3879.647479 2280.805653
Genkwanin 35121.67713 39687.74753 43800.51123 42203.1789 35550.49545 41881.77332 11459.47069 10686.56203 12378.6629 11706.25109 18064.07076 7657.019643 9493.974622 11470.84006 8795.593046 4256.660738 11892.71144 9661.127276 88785.55881 82353.1061 84867.06465 86704.30797 97613.18107 86984.35812
Tetrodotoxin 1907.094729 1964.08938 90.08194056 2283.459589 2044.4551 1860.916578 21.53116938 1824.73676 33.19835304 9.21339462 33.34859185 62.2406909 42627.85304 37522.82789 37464.51378 32619.03269 33326.43572 1924.052055 45132.35283 45842.60719 42417.73069 42695.53565 42617.32208 9351.387718
cis-Caffeic acid 3316.193492 2351.25766 1330.60014 3086.204372 3438.286858 3932.009017 6394.621761 6086.453447 1671.837671 6613.267664 7385.597964 6563.720005 149332.8669 157221.4256 198428.657 165205.9759 196242.1982 194271.4261 334168.8942 329264.2801 354385.0531 259255.2495 313680.7695 347122.9687
(2-Chloro-benzyl)-pyridin-3-ylmethyl-amine 25764.12002 23854.90707 24436.14507 24719.99394 20454.88709 20869.57068 18289.10488 22651.4305 19846.20744 19959.42843 16245.29786 13947.99767 1243.481895 1763.454376 1126.926558 2697.483875 1100.673082 1016.838003 713.9670713 625.2184161 431.9435667 840.9991647 1042.414272 990.4145826
Glucobrassicin 4234.762483 4265.251188 3580.66463 3884.13177 4431.429952 5195.864171 3261.247911 3998.543924 4272.344348 4192.340436 4699.038625 4479.862306 85.21046126 178.1720236 150.8571545 80.91149708 131.8344734 320.6115543 77.75097543 1552.33128 329.965351 78.13025563 56.63803851 26.5492059
Vitamin e succinate 1363.410481 1427.927737 2306.531136 2245.733314 2077.042353 1947.217515 1642.70173 1275.002951 848.30856 1621.651459 1444.92537 731.7686654 316.6019283 299.3754603 371.1690891 418.7403134 541.8860572 359.5566587 55.66219151 117.4220404 128.0354395 193.3457099 94.83452981 176.0626948
Nandrolone 1970.943641 1974.72837 1936.73637 1707.244539 571.0635441 1649.312515 2794.518364 2731.344294 2285.967042 2716.23781 3134.052502 2396.749737 61579.81173 64006.66354 57052.33042 64412.43763 64516.04752 63598.22032 60057.90044 53563.91473 60974.67911 56983.74987 55527.7961 59388.30936
N-[1-(1H-benzimidazol-2-yl)-3-methyl-1H-pyrazol-5-yl]acetamide 2645.677215 2767.522551 2737.509329 2576.20353 2699.762894 2655.753807 2561.430113 2600.040644 509.8874145 2621.060034 2967.289613 2390.387256 3333.167229 2729.854175 3488.508269 2902.034029 2572.468712 3288.061614 1064.34202 1010.499868 897.1237022 538.8639076 2071.260028 687.6481684
Zopiclone 39533.09621 36706.369 38958.69502 37731.90624 37133.51301 35682.14932 39630.83151 45972.01629 39253.50253 36740.09751 35198.58243 37129.8691 36226.98059 31110.88502 29511.93982 34919.12766 33903.62353 35234.26575 34610.76793 34682.27676 38234.98984 37042.54532 34012.34214 37616.40307
Guanosine 5'-diphosphate sodium salt 61115.42595 73065.7025 54344.00331 70104.73811 60474.01999 70827.30194 31615.58254 36772.477 49748.63454 40295.94693 51892.18901 45441.73728 37236.23656 31292.0045 27907.02235 46502.74137 28256.22026 35701.73297 24424.45518 27638.5836 23705.66539 24809.30822 20702.44325 26313.99021
Diacetyl 1871.941859 1211.341981 4996.354293 4563.731354 1658.397931 4900.679753 1509.91524 927.0955668 438.1091747 574.1468382 699.5615325 530.1787662 33544.0383 42334.22719 38226.45838 37619.6413 33075.19925 42720.04977 42122.50093 42256.68188 45785.48993 42264.38918 44058.51635 52210.06696
2-Propanoylthiazole 25652.69625 67171.06443 67417.66124 31402.49951 28587.72855 67109.31277 24437.04871 25199.18552 24298.58613 24285.68162 27615.64609 23782.57971 22321.1266 21755.36758 92384.92535 21854.52494 19833.11461 97339.85126 12165.72525 12301.31297 12667.35437 12326.78978 12298.80211 4251.358272
Ethyl 7-aminopyrazolo[1,5-a]pyrimidine-6-carboxylate 487.5120507 183.9578546 390.7751905 309.3960842 248.1646893 380.3774033 488.8011439 937.3723047 828.3372906 841.3245764 1779.197492 859.8038677 423.2585312 331.3580629 10.92626895 280.0798456 269.7494582 178.1741112 930.23713 214.9441079 111.0000186 130.1159732 426.0297206 431.6019976
(3S)-3,6-Diaminohexanoate 33.97318811 30.68566567 39.13749858 21.16493782 34.75653686 58.83212171 29.00404897 23.65471977 20.6998398 81.94786312 25.68814211 48.42362903 181.7873093 287.6610191 206.6544456 178.1571713 219.1715193 250.4984614 3733.875791 3231.485892 3625.649506 3447.421268 3360.50723 3664.929991
Cathepsin G Inhibitor I 5716.232634 4671.629175 5136.229611 5025.014115 5089.184315 4510.275863 7341.540721 6988.109445 3803.125095 7832.788577 7094.014388 5946.123323 27.19321048 913.0967094 445.2462799 367.2708386 244.9021012 219.1836658 375.4557873 484.644406 343.7321497 267.4106284 522.1091682 532.5452756
Prostaglandin h2 3279.841459 3162.781957 3185.692709 3591.808304 4308.35479 4403.005495 5180.640936 974.4761706 4330.204072 2124.019884 3031.170091 4363.932251 11806.41763 15447.22665 11554.32296 11760.96715 12876.58583 13572.12975 11056.84257 15998.00376 10028.92636 16396.41385 17497.53171 16383.37948
2-pyrimidine methanol 3438.051959 3193.130363 3559.371339 3407.354195 3578.411755 4048.764197 3609.420832 4010.06502 2928.791393 4058.89527 3488.944248 2125.375746 35994.12511 36745.8218 35533.14771 35322.63248 34701.25756 34096.22095 6998.618235 6494.195965 6506.132105 5642.816674 7345.4819 6498.260673
6,7-Dimethoxy-4-methylcoumarin 6150.796553 3980.270101 6641.372915 5617.532601 7313.676399 6665.213836 4827.867159 4048.712592 4657.45312 4125.734105 5043.602338 7086.619855 280.1131189 129.3531408 354.5752378 415.8898029 200.7591815 40.97717525 643.591682 374.8717515 288.432127 308.4841995 432.2102754 769.6433933
1-Hydroxy-1,3-dioxo-1,3-dihydro-1l5-benzo[d][1,2]iodoxole-4-carboxylic acid 6330.148779 8898.280686 6514.558402 2195.498131 7251.52118 5766.316546 10397.82702 9594.558716 11156.87753 11500.00815 10912.08019 12176.71941 10811.95377 9027.194287 8713.486951 9010.834799 11354.24021 8318.810311 42467.78657 42706.1544 42099.22867 40991.49456 42596.45327 39724.70192
2-Benzofurancarboxaldehyde 391424.6244 400683.5571 396224.5577 405970.6947 389282.2117 398614.7073 255671.6715 251207.2925 248395.2502 247937.5698 252708.2589 245475.1149 3181.741576 2507.12031 3562.092986 4264.347684 1833.574456 662.4760928 24013.30811 20819.90657 25227.62895 21453.99638 5976.340972 38741.48228
Ile-Ile 15571.21553 16342.83627 17277.04408 18489.62015 15964.1071 16666.19201 24319.69226 25567.85107 23864.32144 24222.42085 26047.17291 23498.79576 17363.61659 15725.64771 14047.8817 15837.40662 15272.1333 14527.08502 10645.8588 9769.377669 9321.897322 9676.79311 9146.990534 10306.55938
Cuneatin methyl ether 12288.26413 13338.57287 12655.22249 13861.91493 14977.344 12527.56696 10836.8782 12012.24481 9958.029944 10695.84666 12895.64604 11765.94171 509.9850748 335.8741461 17.95287195 591.2040673 673.8075708 441.4669142 22.79739604 29.35172436 214.0424204 36.6181664 60.7929294 105.0107742
3,4-Dihydroxyfluorene 901.5272317 1204.011408 2243.935134 715.9416683 1279.767923 2289.287722 973.0791567 1141.779752 256.5113767 799.3709364 1815.966323 4184.096932 50315.77055 49591.20674 63351.63045 48011.72897 45383.34713 46432.90536 55277.49152 66470.76332 54581.93928 56318.63719 53711.95776 55223.11624
1,2-Dihydroxyfluorene 3139.552201 7524.484396 6749.276518 7310.505873 8014.846091 7216.689485 40144.37282 65743.59562 64335.91077 42331.09247 44455.29497 41456.72517 219307.9991 147454.0976 132461.2978 221719.073 133096.1271 135367.6948 97072.34714 94353.39147 95735.39456 97215.07661 118364.105 105548.6808
3-(6-Amino-9h-purin-9-yl)propanoic acid 7176.771211 13989.92903 5192.906236 6827.404768 6440.391821 6229.915457 5471.662806 1365.801081 5472.019179 6649.953043 5310.060188 5478.932317 44851.68561 49431.18439 44542.4574 47826.08702 51807.3837 47844.47463 12587.51251 39419.40612 12594.17784 11703.36015 11746.79065 43517.97533
Taleranol 2658.792898 3991.347636 3270.028754 4972.225517 3659.331597 4168.505256 4696.101285 5154.3821 3668.695834 3815.653557 3805.876218 3455.077394 7337.614852 8537.467524 7820.8045 3933.8832 8363.433896 8615.529098 9698.952097 10112.84582 8258.552042 8780.855026 7220.173785 7327.466732
Diltiazem 559.7938813 318.4492171 443.9479055 46.77907457 308.3786848 180.8272759 11.7281409 436.0581586 503.0152673 201.9139725 27.18813297 386.9686125 2535.531255 2331.827774 1461.282371 1835.342727 1498.292258 1413.524086 875.3217176 908.6731129 1147.243574 972.1267379 1577.850268 799.2673776
Deacetyldiltiazem 97525.26056 98492.7465 97045.48429 101441.1111 95798.67547 94794.7035 97192.87245 98517.13156 91232.73288 92815.14823 101277.4557 95494.32935 51178.3545 13032.39963 46775.69967 51301.337 51583.4898 48695.11465 2573.886695 3347.180622 7272.042014 6170.441888 635.5357722 2401.682202
Ile-Met 2041.079298 2819.25754 1887.875486 1562.095897 2322.170916 1773.398478 2374.737327 2395.802664 194.9408444 2777.154241 1829.748466 1861.036883 17754.06038 16601.60278 17409.69861 18501.2846 16026.86832 16839.70354 20818.59255 17723.19426 19740.15033 19017.44387 18455.10861 18502.7723
Bis-ferulamidobutane 9899.884289 18064.80726 23005.01144 67411.85651 64534.77225 20141.64907 156505.277 163278.3657 153449.3036 137884.1268 45141.79029 176224.2304 59679.04652 58843.25491 59035.4024 58363.26041 57371.56427 57645.548 45929.78075 43399.87102 44940.67419 44556.71376 2219.180213 44913.2655
9(Z),11(E),13(E)-Octadecatrienoic Acid ethyl ester 351.0399838 380.6880823 78.10108409 351.1283867 568.238246 11.84116644 1188.793478 63.23692702 697.8394458 67.18430191 762.0790006 30.23288279 35087.40657 30611.83645 36248.98408 34974.85091 31485.02302 32108.92257 20745.85054 19783.4564 21013.95763 20016.40062 19319.75679 19711.74871
Pinocembrin chalcone 6435.178054 4774.052821 9205.602586 1121.53399 8261.336 7356.93939 82472.82416 19796.69515 56314.90101 48243.0059 122303.7406 150999.3296 548796.1048 434302.1973 529695.0554 443031.7839 345556.8621 424110.6644 153563.6749 3091.918894 155402.1576 151052.7439 154205.6849 158612.282
Lys-Pro-Arg 27481.29345 27915.98135 29583.3665 31097.09402 28144.6049 29509.04603 29429.13654 32100.98523 26103.97263 32688.7147 49365.76099 32180.40313 284.0514095 786.4305688 1214.592005 1267.062291 969.3049228 883.939089 1519.529487 942.4854635 682.2764051 1262.211038 456.9317858 953.0905825
Anethole 20516.58857 19297.38793 19530.45559 20054.06806 19076.06163 19621.3999 33619.91016 35947.89459 34364.73715 31074.57438 36299.33046 36041.00586 670.4043789 13.26099477 142.1159737 902.7844757 24.31194492 470.6108443 506.9113006 48.94881932 494.3302741 906.4910541 33.60757697 212.9406184
Glutamylproline 147.2507022 48.89175846 58.99828322 84.8549439 49.66944889 53.47018026 92.86923781 104.422044 51.4967835 112.710919 11.0307685 55.38447097 76.47638983 328.9576649 72.84881461 350.107431 292.6331717 464.2742575 1765.628509 1640.982443 1791.388217 1994.652724 1619.882559 1672.20056
Globoisotriaose 1313.677059 681.2578972 762.4518112 1184.28052 1093.366467 658.496766 9705.182101 14438.42969 12102.78586 12384.55171 16996.88879 13202.8359 33262.26096 32796.43048 32903.52435 32528.90439 31976.18014 32128.88564 25598.00294 24189.14721 25047.4697 24833.79303 24850.83847 25033.47982
Irisflorentin 159516.6753 191703.5391 160100.9891 165300.2057 190211.7332 161222.6589 177004.4558 208777.9639 190598.3563 200816.4226 246669.2597 211812.8057 1510.663655 2196.642287 1243.362908 10595.99009 4136.744019 3468.64247 6416.148246 257.5381768 123.438691 402.858838 1132.073899 276.3938045
16,16-dimethyl-PGE1 19239.72095 19902.00754 18429.77816 18231.00209 18589.97282 17977.4472 17639.55172 17731.03828 22246.31601 18548.77085 17314.22259 17326.82971 79269.17768 83085.64826 74667.64077 79114.28913 81566.79283 79620.97304 22289.19828 4038.202508 7416.810384 3883.613888 7339.275931 10218.90265
His-Asp 172736.206 176572.4238 181024.0281 180395.6613 168797.0606 178502.0358 154443.515 154781.37 150245.0975 155288.4265 159170.9883 156689.5045 126004.6435 146140.3592 120780.7802 99365.45722 121917.9714 123977.2471 50883.00911 49681.29091 48770.46198 52117.4996 51497.84633 57424.28688
Koaburaside 27526.45335 26897.30234 24569.28494 26882.40311 23966.63851 22090.46408 39385.25739 25443.40855 33564.93127 24627.33545 28768.65612 3036.468494 10145.27174 10581.00228 10977.54096 11936.05902 9792.382561 14307.7805 5659.446413 5926.47183 5713.336846 5579.404977 5418.972898 5539.287339
4-Bromo-5-nitrothiophene-2-carbaldehyde 1494.479044 852.4301741 4966.087033 358.1390951 2612.087862 2251.428133 14251.62187 11643.54915 7701.688304 11672.11773 14437.06833 17370.18153 6082.047174 11339.9337 15253.0258 12619.65095 6743.135263 5159.605975 28291.16601 21622.55633 35027.10444 35644.11932 24976.50516 20754.26383
Isoscutellarein 787760.5849 2877.075675 7829.433535 769349.7443 2026.443936 4522.823308 31895.31333 2152.690593 54992.93301 2515.998689 2448.219641 1419.444137 7300050.284 7511440.829 6937710.662 7455832.02 7200142.075 7098432.594 9896411.384 9662534.314 10196032.92 10076956.76 9662898.145 10053330.28
Diethyl pyridine-2,4-dicarboxylate 402701.9997 408536.5875 377467.3687 414582.7975 363649.3087 1335653.5 340730.6422 340180.9859 323437.4351 803139.8548 353721.8032 326689.884 85139.52888 212.5026338 66436.63746 603.330277 422.8923231 83372.57577 50147.69068 248.3815751 775.021825 427.5496086 474.2194108 1574.53377
3',4'-Dimethoxyflavone 568450.8501 558809.025 552429.8741 565276.526 558251.3637 531286.128 1071776.15 1093422.281 1035772.344 976040.9116 1144304.426 1171840.011 39202.6648 198.0263034 43378.25861 50565.18935 1991.915053 49.53140503 17551.98079 17992.91072 19631.91554 434.58002 448.7510746 3048.516041
2,4-Dibromo-1-(4-bromophenoxy)benzene 98.15192931 104.7537707 144.100128 167.0035701 239.272081 91.80665555 119.0978306 207.9157582 132.5081835 175.0546216 160.7697803 206.1573965 618.2544926 574.6924319 672.9336575 1007.926979 1105.214875 1348.170299 1997.697263 1240.287502 1406.054581 1853.583423 1864.245022 1674.190971
Dehydrofalcarinone 49510.01564 57002.94893 47217.28804 46927.22935 43593.48731 40766.77333 65980.56753 64354.34659 75226.23455 61755.51053 72796.72588 67676.99304 36587.108 41665.3442 40270.46123 42208.12267 36061.26753 39048.99431 35603.98496 36092.57305 37384.08006 43298.21857 34085.96163 39939.75489
Tabtoxin 19.31155198 85.6325658 329.4324132 404.2213447 336.179793 285.9277283 373.0660384 83.21715627 134.1583204 326.3940563 223.6110149 71.98228318 460.3184914 249.2636116 1065.538167 3027.358381 852.896902 772.2339327 1182.889542 3635.130937 1174.475261 3734.726426 2989.36338 3981.178994
Glycitein 46314.02775 44192.86781 38018.60114 47606.92992 44039.3057 42752.99965 39405.68783 41242.38355 64964.88767 37242.06589 44290.60662 36695.06812 1022.210613 1251.145399 1101.142703 3534.903002 1327.455014 1840.486189 1080.19223 401.6992678 1837.076209 1423.577507 1232.319431 639.3642411
Suprofen 193019.4812 198702.0005 271361.3589 199598.3853 195395.818 195980.6974 227459.0523 214963.477 201246.7547 272292.302 238493.7738 213833.6767 287303.8047 308952.406 279689.9702 336833.2545 281333.032 297158.2979 175863.5674 199315.3434 179421.5032 190400.2713 167794.9181 190305.4908
Indolepropanol phosphate 296175.5217 282777.0792 283603.2936 299046.9088 320665.5845 288427.912 342368.751 329243.9902 231991.1528 258304.1909 273599.9276 425759.1751 1006053.029 737957.9814 1177585.752 1139028.742 1002411.76 1079781.347 103534.8128 56184.2007 19471.22853 109550.8746 99820.02652 120663.9356
4-Trimethylammoniobutanoic acid 24232.26392 18243.17872 17137.80282 13009.83626 23380.54489 8681.148024 32768.49744 26815.00906 13453.61647 29528.4802 35750.19074 25836.07411 37311.64973 30208.00317 36478.95828 26823.49134 43146.23025 43893.32984 36549.18313 33262.74651 25823.3891 26575.64479 16453.52028 12994.87333
Sulisobenzone 7836.003767 7736.483024 9887.371939 8318.728816 9437.852948 8830.941353 63434.86705 73398.82252 56843.44254 106134.4144 103134.9257 98939.79703 35911.31232 54267.60721 42686.81503 65493.06997 56722.42003 49544.28883 2672.833615 3669.102467 3219.097343 5124.783163 3080.89637 588.4274067
D-Pyroglutamic acid 9457.656403 8209.726 10803.66171 6837.717369 8856.590961 11461.28365 11285.2832 11881.00846 10401.73082 10646.24402 10900.46939 12389.50714 501.6705569 397.8577465 436.3215211 588.0441464 440.0556174 340.6375681 855.5398619 1112.508086 1162.21759 1084.969221 1792.235617 1120.745784
Dihydrofolic acid 827.6834609 741.7266348 878.6819999 971.5166581 836.733281 800.5584995 14.4312809 23.52003896 170.5829741 35.11921194 219.6551064 78.23295522 119.7284635 120.8407775 97.96348529 91.53764107 114.5848851 105.7612282 12.89938214 5.097964557 15.16516646 30.60787989 5.458406784 5.329680443
2-Hydroxy-3-Methylbutanoic Acid 125.2352308 214.9302504 1439.259976 787.7530487 1028.205779 679.8404069 1041.027983 1499.329206 871.0530352 1260.676474 970.256721 754.1203698 23285.97739 23945.7683 22731.62319 24419.55137 22615.54623 22555.54991 18909.4722 17039.84523 18199.46183 17832.68449 17563.97462 21821.81408
trans-Aconitic acid 33659.18104 33234.80357 40930.15736 33933.79649 38328.48941 34524.55005 23987.81144 18641.5383 18863.79417 17092.93698 19208.93102 18207.2533 31292.55953 32132.75171 30674.59543 32900.76502 27782.57937 35520.6212 17942.48105 19387.3865 18773.92783 19593.13518 17793.35151 21215.37713
4-(4-Methoxyphenyl)-3-thiosemicarbazide 10066.54367 10600.1435 11207.55216 10474.67821 10303.40897 10193.03592 11637.6551 10712.54052 11367.33198 10732.66149 10799.65001 10522.70178 60.2473621 476.7679976 459.1100215 113.1470436 55.58403035 66.85948416 150.7104794 31.22571062 202.2309781 90.59703257 596.8998162 171.3034912
Gly-Pro-Asn 3373.318056 6238.823359 4984.519585 4021.114283 5866.807898 3183.583042 4523.892919 3882.590602 3122.450462 6964.202289 4862.579388 3087.213923 2595.900976 2349.550352 1910.979504 2860.191415 2613.463445 1992.931198 2063.94624 1976.063399 1980.685533 2093.389727 1907.870644 1574.444603
Retinoyl beta-glucuronide 184.3429891 127.8732175 148.2738185 259.0358665 152.1611799 203.8212049 19.31289702 207.682773 205.9582679 147.4973196 125.9929983 20.71768276 2801.534276 3725.686714 2689.254768 3856.64556 2913.618041 1798.404797 3790.980408 3745.563914 5386.908323 5853.904357 3408.411385 3227.055569
Etizolam 1229.661017 1776.302534 2429.181095 775.7888463 1261.526911 1083.645141 696.4500244 257.3149188 1943.519982 1110.890261 540.6468126 481.504431 29419.10231 11915.43843 27218.92339 18963.77365 42334.28993 21091.24659 24847.7759 18592.44456 19007.61948 23802.12334 18781.47096 25343.94413
1-O-trans-Cinnamoyl-beta-D-glucopyranose 50887.93638 52549.52496 49137.85115 50163.99999 44696.88542 51367.40458 41801.93316 45768.18541 49796.3766 45164.87192 47801.93991 42592.08564 21000.4627 22156.59791 20985.53542 22612.01245 22904.33881 23395.85004 3105.76969 2684.286442 11632.85067 12854.94264 2584.940371 10623.94868
Penciclovir 21182.44629 23086.2068 22417.80428 23157.55681 22160.5586 22256.9646 37959.02653 20591.3594 37492.07243 20916.59558 20851.23132 20355.09806 859.5588711 289.2905655 136.4427894 298.8772309 190.233309 290.1426416 179.0470765 330.617795 12685.08826 262.1322954 252.8600432 257.1213071
Methyl (R)-(-)-3-hydroxybutyrate 56396.25825 6724.084794 18936.93208 40711.76688 5436.9106 33986.64773 26337.47073 100473.671 64403.00361 7708.182996 49035.99818 81543.70783 192800.2654 164688.5755 192639.5106 129159.5894 178728.4311 98746.70701 157174.2123 72648.81982 154713.0404 87989.69023 169032.1443 13227.44232
3,4-Dihydroxy-5-methoxybenzoic acid 265946.5135 188751.5139 41247.8122 360944.9478 133409.1478 66674.83005 363691.8544 354631.6766 142994.7842 352116.1162 324787.8065 255514.8544 102758.9768 99186.32416 216468.1053 84319.76143 92623.48272 101719.0115 101829.711 2681.776393 14263.5161 33777.01579 187801.0954 2450.742899
2,3-Dihydroxy-4-methoxybenzoic acid 1831.736272 2329.911715 2337.576636 1878.519535 3860.245136 2995.798898 2401.22739 2741.896103 3990.362198 3852.522434 4181.128996 3849.00463 23258.07487 24999.4862 24627.41889 25472.03174 24722.36712 25361.86648 6508.240332 6843.844452 6675.705224 6989.382945 6798.103272 7783.463026
Streptonigrin 23594.38755 27544.89429 29297.9105 30365.60448 26140.47649 28184.20378 22687.58447 8966.100798 8845.303994 8672.922664 19129.15906 6538.440157 7830.474616 7087.135335 11210.7957 6124.112791 7259.140539 8902.474464 4846.221099 3172.898811 3571.703848 2738.000012 2536.328377 3503.437785
Glu-glu 8327.909429 15917.15407 15510.64145 16434.19376 15994.80668 14390.99874 7657.132335 7390.354737 7992.735944 6104.915217 6316.411232 5946.58735 19.28054866 676.0887998 346.4082856 27.90338927 260.5859938 277.2247869 237.0739317 123.4645931 25.29227738 564.1897841 7.043982063 9.04978054
2-Phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol 21836.00473 22186.38213 25234.73689 23162.13951 24327.83046 24051.83107 25283.06976 35510.47717 26109.48547 24477.35519 24628.96363 24800.96841 637.4585811 98.06433031 1747.389242 47.41611958 1533.430247 441.5086532 1446.844821 291.7190185 340.1064621 1525.287001 1086.890563 654.0055874
Phe-Val 6924.867395 8357.044761 7555.075139 8230.108778 7049.485851 6759.300756 5810.489901 4797.320715 3417.373085 3329.979062 4198.6091 4040.709551 1863.887779 2676.401863 982.6402573 974.2222259 2079.871691 2845.504706 3162.111142 6053.241078 5822.607482 5535.157072 1422.199561 4687.051259
(5Z,8Z,11Z,14Z)-N-(3-Furanylmethyl)-5,8,11,14-eicosatetraenamide 40951.61015 42941.69993 44388.79149 44492.06218 42932.61332 41012.07021 168553.873 163118.2567 158611.397 26849.86136 175805.7193 205047.9002 6224.233278 5529.132401 5104.517494 88.01003503 4962.73203 5079.039008 1909.499431 182.2049623 271.1185484 28.76913502 192.4861434 202.7387752
gamma-Cadinene 6409.019465 5919.952352 5760.106813 6183.400036 5089.941571 5431.677443 8905.207981 8659.509228 10538.37038 8558.450096 9750.125729 8500.62517 11777.9143 9652.960877 11209.39925 9536.67246 8917.366745 9153.901021 12400.1269 13787.34823 30865.58313 13139.62889 13162.96748 12738.51178
Trioxsalen 159.5890181 105.8769613 198.9544331 265.4152847 170.2818427 149.0575984 342.0127971 354.5338929 284.9901213 321.6946494 353.2325048 292.1240704 18.82842613 56.4368642 19.53771018 13.60541335 10.7521871 58.40376588 47.00651046 128.3531174 84.29297119 64.38402017 51.43955357 32.24051576
Albiflorin 5633.418479 6910.349861 6050.864465 6721.12914 6445.828399 6998.413222 13532.45905 15020.83687 16305.296 14846.16681 17587.18087 13707.33761 3843.907806 3838.118977 3010.621779 3778.447755 2655.635862 3251.243144 3678.941349 2512.124834 3433.065446 3815.59719 3603.829385 2923.789582
Methyl 4-methoxycinnamate 23795.44693 24523.99806 25866.74109 25834.80765 23925.78258 25449.37358 17732.00098 18586.79681 17663.75684 16452.43214 18244.57932 17278.83015 35771.70191 29448.73775 34842.76101 34142.50758 28457.03444 32035.25454 40784.47313 36555.95196 41540.78364 37985.80899 36192.64848 38244.92444
7-Chloro-6-[4-(diethylamino)phenyl]quinoline-5,8-dione 32148.42516 32695.77881 28986.61727 33541.98818 29145.19331 27439.2793 29939.95533 31753.88937 34711.43361 33853.18487 33230.61379 31215.68625 23062.65546 21315.56636 21507.03654 7852.822094 22915.57884 21945.56468 11597.156 5874.907306 9168.575995 11327.08238 9784.399368 7787.179408
Bumetrizole 75935.70546 76456.19408 81367.73641 82429.08879 77261.61235 78674.35049 83498.88463 83088.44462 77937.98589 81978.173 90692.03271 82268.15586 19436.4795 17096.74999 12657.1019 17658.84118 18476.86936 16544.85724 2991.878382 1341.548211 3726.780821 7721.31692 2569.04263 5825.121689
Isovitexin 11945.8469 12924.10108 15564.31203 12921.19997 12187.99444 12740.68184 8197.390543 9628.274808 7738.924069 7800.238535 9133.526411 8363.265018 84.76070229 37.0107499 23.73094141 58.72879149 18.40961226 35.95618236 410.2481772 24.73785284 43.86653814 396.9223373 6.328277665 41.32582319
Nalidixic acid 263977.5744 263560.5454 267226.0368 278830.4546 256431.136 262995.0971 170807.2525 90710.97911 187615.7156 244829.983 291242.8401 72184.73232 344989.0847 347715.4162 108794.477 346131.1649 320927.6306 320300.5556 123805.8166 116926.5411 131216.7011 120415.1238 116022.4435 129148.0648
N,N',N''-triacetylchitotriose 2138.330669 1767.966238 2293.112042 2863.590225 2747.333379 2729.889749 2209.494405 2641.072916 2445.011105 1780.103066 2126.103988 1877.472699 46746.78742 44930.25711 44209.61005 44338.66811 37581.79633 40529.03739 9256.919145 8113.94875 10137.38629 9644.114995 8497.332507 9425.121215
3-O-Glucosyllimocitrin 688199.044 739388.7123 754417.1126 780146.8459 845766.3742 748151.7494 900516.4797 827437.7284 789263.5419 885600.1516 903095.3558 1026545.315 40601.53931 57142.51909 62689.61764 118804.4004 123571.2011 8171.344048 33127.2486 22877.0527 34002.07212 32534.92558 10188.93931 30917.50523
Quercetin 3-galactoside 7-rhamnoside 2535.759609 1209.304618 3173.526715 3294.075125 2673.37816 1950.951669 852.4519215 1473.054029 1509.701679 1362.07489 768.6397371 2116.963244 11203.42954 55624.13753 2868.69133 1264.295896 58350.56318 58076.62881 74840.8256 2648.390536 55170.77178 68148.41827 74301.27145 47795.13748
Quercetin 3-sophorotrioside 10349.24755 10621.99424 9446.932039 8935.737175 8653.198383 9873.443117 2776.569859 3498.120968 3189.386799 1889.463867 1047.739737 4657.2037 1077.043809 452.3264151 928.1122072 769.588514 930.0859611 453.9908411 1263.661049 204.3073999 351.6780928 1847.89857 637.9358243 1163.490754
Neodiosmin 14852.77106 13281.82856 13177.26522 15794.37679 14260.84715 14540.58449 12634.41237 14062.07056 13274.79632 14045.40383 15970.01333 14384.76804 16446.66854 19292.41617 18388.28973 12187.68722 16654.36609 16776.58937 8236.923725 7239.365817 8038.913547 7350.664302 9144.460852 7532.572698
Ferric gluconate 5270.375437 5684.678165 5667.235979 5654.732474 5759.780049 5643.221581 4786.306771 5757.785191 4939.655693 6257.176356 6943.859678 7478.750158 412.0429497 253.499286 228.1645152 240.1531826 239.2388036 276.7134789 36.40358379 243.1418087 206.414754 232.7359293 108.6184226 509.1635818
Thiothece-474 41063.52548 43669.89637 40314.13015 48884.39911 39861.76732 35141.88764 36274.87773 36936.85526 34250.58413 36647.91683 44803.38869 39354.06208 40001.20662 37720.26642 31220.12112 38289.01161 33414.48512 36622.61255 45522.43671 41274.76879 49806.68999 41162.38224 42132.35958 44628.74507
Amphibine B 5.013525241 26.05488015 41.84180614 3.161607493 28.60115182 22.81916175 24.81234769 1.564506031 28.26762913 1.706746756 2.133431715 15.33247941 0.96002018 2.216391569 28.31753894 36.13644352 35.05313942 0.462244185 5.49359265 0.853377159 1.671191361 17.37346967 33.7164622 13.1095694
Eucannabinolide 12396.43157 8158.658693 6890.031881 9452.678664 10029.32639 10432.20253 9902.054109 17032.38 12742.30175 11567.73625 9966.62701 13545.81495 4987.462709 10983.05647 9628.540778 8699.479746 8892.090422 4976.563396 27033.88263 25155.20581 27087.23117 27074.38772 27834.2259 25828.06156
Methyl caffeate 58101.53952 54620.04325 52446.49034 62141.88632 53486.88082 56307.35725 63744.38853 59224.1764 62883.16461 62018.46231 67270.78543 64987.55687 58548.28689 59247.67304 57945.32195 61502.34004 113047.2132 149916.0175 67190.03811 64611.20642 67925.61952 66642.88525 40412.10196 67355.65718
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one 32190.89936 54060.3279 23582.70968 41116.48882 14976.40957 32818.00412 59463.84563 67276.73483 56783.8744 96464.83055 65992.81756 75936.78351 75539.73832 74935.99118 79197.24833 80187.01052 72474.47058 71582.95013 48272.06549 60245.78291 35325.48199 35236.40959 28747.72551 34515.02085
6-Chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione 45950.26299 52562.1331 48563.84799 50575.81435 48535.47165 47392.56392 82546.25463 52649.79761 49208.87492 51158.62708 54173.73286 53838.53334 15599.32064 32837.49223 33641.41801 36122.45155 20160.98835 16095.42386 25695.83474 7891.396043 9098.245689 11401.47489 9903.294662 11517.65176
(+)-Penbutolol 2914203.926 2890500.347 2949178.469 2958929.987 3045085.782 2893493.337 2841561.604 2721003.584 2791763.955 2818770.465 2815990.35 2714038.114 2654936.412 2635826.926 2622953.404 2502894.941 2406031.524 2415330.178 3599923.261 3512433.021 3413809.436 3431255.279 3410815.845 3496015.761
3-Buten-2-one, 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)- 71972.41753 42667.65123 31572.12302 38021.39597 25519.40194 32793.89636 23257.25871 41109.06659 52479.77608 47045.16162 19404.69646 24987.55945 26191.90507 27010.63579 31775.31837 38306.95093 85584.78095 25609.91461 59570.97142 28195.80986 65780.31339 40539.43436 34464.43404 37132.1697
Aureusidin 30437.25274 37190.76453 39336.63964 35966.07099 30471.19503 37403.82078 20354.5918 21231.44498 26901.25309 23028.87027 22777.26377 19684.98553 1939.509896 1577.816206 95.78945669 1516.408288 2129.668303 82.16238119 1009.133758 459.8583279 296.8682666 1027.860397 264.8041347 224.4437568
bacopaside II 9252.016824 7991.461484 9543.195147 10227.35422 11238.98277 9983.73596 11058.17121 10980.77644 8895.867648 8567.201347 10215.79516 10680.91621 599.1950741 439.3358553 903.8297205 653.2368462 1117.758913 481.6632764 437.3587415 462.2513062 680.6979066 148.8239161 169.6207702 307.6057529
11,12-Dimethoxydihydrokawain 7974.647905 9106.877289 8929.38098 8400.938386 7630.158729 7761.344314 9394.264151 8650.387654 7607.051531 8687.317015 8299.771325 8554.872631 15736.54719 13147.78426 12715.07807 14569.43076 13373.61987 14033.20349 11114.3994 13131.99628 11664.97794 11807.17106 9839.150127 10974.9004
Brevianamide A 465.4602808 441.7553719 588.2053601 796.51203 466.3985274 169.9302113 447.2385618 421.4073082 304.9159618 507.2457895 355.3294665 133.5092797 28118.31975 28666.43201 29487.4556 29003.27583 29341.39874 26694.38447 41344.17506 43260.91405 42178.24359 39187.56131 42135.94834 38461.36586
Leu-Gln 4619.569342 7696.488009 6001.412974 6756.463523 6941.682276 7000.75731 11379.24081 11339.01713 9957.404132 6867.338449 12064.28924 11143.61771 8493.136181 692.6299605 8838.141329 9005.230294 9748.915849 9338.290164 15725.91075 7241.886839 14713.45802 14864.32076 1768.556001 15485.58102
4-Nitrobenzylthioinosine 74.63510434 969.888441 202.2755975 265.0416224 1711.773887 157.576833 2521.6945 253.7052126 249.0126495 107410.2329 281.7683696 62.42008766 78091.25133 33297.65152 80371.66307 83858.55234 79839.87551 79786.91339 144028.1101 132668.1526 144255.1022 138642.499 142301.8409 141231.7272
Columbianetin 7765260.251 7883347.617 8051452.305 7944824.653 8126274.462 8095799.241 8707161.042 8536506.529 8524741.831 8155775.63 8567856.76 8482593.262 165598.0146 145270.6597 138138.5911 134131.2286 126661.4794 131384.1152 234221.7196 243745.0366 258293.204 261292.5767 260859.5947 271979.1978
Isovelleral 8171.394123 11193.67285 9428.11544 11719.86871 10717.62923 6734.508041 11793.19315 10711.09732 10414.41372 10129.75592 4761.216479 10040.97402 23408.06439 22074.92388 22472.4019 21093.81353 21150.51325 19589.37102 23764.40461 22728.78657 27299.59294 22278.05293 23610.54212 23422.22277
N-(5-propyl-1,3,4-thiadiazol-2-yl)isonicotinamide 5844.324992 2651.448113 8534.53026 4130.758309 5575.035981 2131.190797 4224.229683 5092.554557 5275.543649 6588.21056 6661.403388 6725.711847 1653.629433 396.2437948 196.6270631 990.648255 1144.56614 1334.496516 395.3100874 807.0466759 242.5414032 101.2508656 109.145896 388.1882423
1-[(4-Bromophenyl)sulfonyl]piperidine-3-carboxylic acid 603.7662572 305.0507736 661.7167639 494.9510662 399.5491185 354.2763756 272.7047948 243.304684 230.6002326 395.4168674 681.6269334 536.9625897 2299.664702 1461.312838 1373.817552 1133.807857 946.9036954 1061.321311 3271.828542 1346.826 845.7790114 1066.133707 1414.154817 711.3594607
Zaprinast 1561.180677 374.7859296 724.3655321 462.4802695 122.0537737 1571.514079 2442.649716 918.4195112 1507.275802 1429.240286 3161.614671 1799.331293 43393.78408 38149.38291 46683.44273 43208.63743 46310.2791 37874.50275 12478.52036 12636.55953 14339.43179 14957.69753 16913.81342 14978.77549
Milneb 17049.88791 16335.48817 17413.36361 15585.14537 17094.40706 15105.48422 13141.1149 13978.36017 13283.5064 13495.01472 13299.63727 15600.60893 1937.497397 1741.34831 838.0376796 718.0894317 1562.542535 1072.978175 3499.964504 3807.97362 2314.419598 3548.400481 4411.096369 3694.017673
Antipain 116.8377283 277.7172223 390.1012713 381.0801217 310.566517 429.5723451 269.5350264 133.5643197 206.4845247 260.0314391 98.30924322 306.4775313 3039.970738 4527.500345 3505.555541 4402.103428 4904.777633 4190.196164 1468.495188 1285.233277 1340.108044 1920.706972 1389.076452 835.5687981
Methyl 1-methylpyrrole-2-carboxylate 32170.99545 31509.15057 33876.17985 38570.62779 31356.9646 34943.20383 31375.47015 29950.2065 29764.72977 27023.64652 30059.35503 28857.31551 3140.993639 750.0456643 810.8612565 5144.757926 1949.773497 1995.592549 224.1649121 965.8979205 783.2885907 923.1811599 772.1154787 356.5357188
prostaglandin E2 1-glyceryl ester 35106.79518 34416.24686 87982.52735 33413.41663 34154.04369 36254.38813 33160.95023 83936.72712 41516.79739 32896.00526 31988.92782 32900.77721 22817.0806 34537.99515 33317.69243 33484.08159 33735.92757 32964.38865 78648.26815 9132.274093 32801.79918 74625.43935 76847.45981 79664.09419
1-(4-fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine 2123.084321 6146.591205 5510.109373 5949.689041 5195.775818 4484.352407 775.7221638 717.3407983 334.0602562 418.5112552 540.819468 1798.352905 45400.1891 47042.50175 43988.41192 45226.43759 45617.52817 46295.30326 26787.32276 24749.91118 22887.51866 25832.15919 26947.73636 30602.19536
Fonsecin 23426.0082 25184.47692 24198.19247 25114.77366 24245.51953 24852.1762 8207.621389 8673.110375 8373.80237 10235.66072 8695.322913 8492.853425 8890.236371 7644.120267 8130.882607 8798.146396 6760.225796 6210.652646 4695.50705 4078.556276 4501.947029 4473.484006 5198.830741 4328.217124
Isoleucylproline 74110.79506 79100.94961 82031.64919 84993.3229 41168.57972 94600.98588 27392.83652 48108.55677 45432.50973 48148.64755 52719.31926 56675.43637 57651.03374 71855.03014 55692.64192 71884.07129 60301.35925 52362.16058 57819.1324 48451.10473 44926.04228 49819.86284 50491.68675 42851.71576
Metoprolol 16216.44696 13040.7784 12604.31587 9399.266188 10056.30245 11667.06484 10449.8603 9447.987037 12784.58286 11834.09479 10539.07302 12677.04178 7125.604542 6068.677759 9415.713647 6403.091578 9306.593508 11841.27401 21047.61576 16826.67936 20590.78427 15986.91704 15062.10291 14647.07274
Validamycin A 96801.0829 102536.2129 98826.97654 110767.5183 99834.64431 95658.56504 10216.7462 11083.75094 10258.73014 10346.45327 13017.55688 9937.759202 150.2016829 7536.035141 7422.178014 79.20658041 128.276042 65.87645261 22.79597216 78.53102766 1755.692118 2320.632834 2402.317573 53.60934074
Capsidiol 192955.4018 192918.0348 183280.9328 208304.3487 186947.2777 188786.4487 88315.30346 89095.2016 84806.20481 84970.13506 91560.1855 88278.89481 190275.1488 185053.8933 165952.3549 171394.5518 157328.9182 168854.7281 111697.3647 105186.399 118152.8245 111421.6272 112876.0055 118790.1842
6-Amino-N-[3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridinecarboxamide 183.5261698 69.47109323 114.0368595 187.4428648 159.315401 165.6913108 10.19485783 9.68028088 12.56935214 5.894495906 3.121574747 28.65277634 1.809850097 16.99557717 10.27410812 7.820638434 23.36831102 6.384301203 4.865018175 2.714776787 5.612937365 4.068057577 7.794903025 5.446119444
N-cyclohexylphenothiazine-10-carboxamide 9919.573187 10766.22985 12104.30219 12151.50319 12769.96647 15836.68927 5017.382747 6603.204593 10076.19324 8732.253655 14440.92551 10984.9241 1252.810772 1025.066335 2211.905494 1527.27764 1135.320897 3568.453503 2254.411315 2316.161648 481.9307047 2788.978244 1439.440329 2551.83393
Clenbuterol 51900.42654 45504.19784 10774.76546 50556.86587 17771.41283 19795.4661 46383.75992 114852.8841 17140.72431 56660.43233 36031.81394 50130.0349 7023.989961 1010.717518 1045.915732 7179.68444 7159.473821 7832.836567 5201.972882 7623.953751 6980.413807 6483.931476 5228.311217 6831.116037
alpha-Hydroxyalprazolam 2403.671319 843.6684316 292.5057696 1559.934837 1516.38177 2021.901476 1238.168941 549.3312147 971.740943 505.0840239 1814.856419 2029.826198 33262.26096 32796.43048 32903.52435 32528.90439 31976.18014 32128.88564 25598.00294 24189.14721 25047.4697 24833.79303 24850.83847 25033.47982
4-Bromo-2-methylnaphthalen-1-amine 1691.718073 1477.797719 2170.202961 2152.884465 1634.225697 2277.090726 1970.441483 2755.37839 3208.323717 3283.867459 2290.421883 2537.114785 2966.393808 3823.741898 3269.797784 2910.54146 3252.698997 2091.383654 3380.405267 3109.465316 3008.312275 2944.583314 2145.492439 2651.83519
Bentiromide 1158.95183 1631.007277 1407.011824 2700.259917 1381.828479 1017.493058 628.626243 745.6931216 611.7390576 1236.620996 682.169236 936.8048523 72.46187192 335.0601163 103.4966886 278.8855269 184.0079419 314.9178725 79.39020098 187.8307476 32.91115035 276.0675872 177.9608826 13.80317198
7-Hydroxyamoxapine 51238.29864 13629.80389 41405.51424 13457.91659 65869.384 44918.27223 10897.18895 31150.77375 23309.90111 27249.25493 30720.94136 32237.68783 62457.37767 63430.75158 55398.86294 59036.23526 66511.26165 64621.98952 46043.0597 46505.33813 43662.99948 44420.4562 45689.31877 48767.14193
Procyanidin C1 831470.8685 869286.2924 855198.3827 878797.0944 850991.7634 841307.7158 939448.5122 968666.9049 892779.8153 944778.7361 960304.984 948511.2363 147232.8661 154928.8994 137857.3263 152575.49 147281.9408 148244.3978 50044.66102 44613.08628 49950.48346 46696.68491 46633.94779 48477.68808
Icilin 13.20507154 576.9122994 964.7412949 1006.837428 847.5577204 915.3708752 777.7592119 342.9034183 928.1721008 855.6757112 43.4710389 894.8407709 2003.606307 1929.3923 2502.831866 1755.163121 1608.42586 1227.342042 2262.238303 1702.392078 2589.867108 1710.701825 1961.432574 2099.497715
Zebularine 3674.142981 1640.158744 2005.164222 3015.488805 4924.983518 2233.203725 10044.12369 6125.758199 3577.781915 8261.629333 5195.673817 48.39850914 38890.60175 37338.43046 36758.80322 40518.26423 37822.63063 36572.64236 13606.83878 12031.9047 13318.77778 13594.24793 13467.01769 13278.34556
Labetalol 64719.26856 63767.0654 66414.04061 67775.26736 64621.08757 59354.48794 104723.6036 103709.3994 96987.07255 97706.33095 106288.4287 102044.7934 231314.2851 266498.2759 231334.2871 223879.1604 223822.0535 226744.8558 11668.24636 13984.72127 18687.02812 11466.04048 5043.148246 1080.029892
Dehydrophytosphingosine (not validated, isomer of 1677) 244961.5789 252444.7949 236955.6158 255015.3891 232800.0766 232595.3027 393373.7685 375688.6581 366593.9065 386660.8961 424172.7297 403828.1334 480203.8276 494569.8329 465548.946 504154.7592 461432.1754 432125.9515 242290.2621 210574.3532 224897.065 219087.5829 222116.3819 229829.9325
Puerarin 393150.624 386351.636 387372.3439 382824.9263 394359.212 404658.4862 379316.2922 383194.7686 372706.6536 355247.5736 390410.2772 374190.1327 205356.6043 196697.6215 173670.1197 184781.3691 188227.5422 209876.6155 130147.6646 125990.9051 124996.9622 123722.0448 122471.7914 125348.7651
Lurasidone hydrochloride 9147.579925 10725.69065 10901.41707 8971.894659 4788.54966 9303.556917 21392.95134 12614.36892 8252.122826 12421.26633 20801.33997 12462.52755 14293.373 14971.30247 11592.7129 16538.98401 14204.08434 15971.54401 4524.180584 4992.421172 4667.746793 3860.467426 4259.059805 3749.184978
Iprodione 78.64226263 62.23818011 90.59267851 117.3882068 91.46507989 68.15818237 333.702138 276.1946766 370.2971334 201.5439015 585.4240663 541.6888223 666.3196882 233.0144406 623.1049626 99.5743929 663.2798284 187.0578639 5.876258912 9.074187594 2.82061332 12.21027013 42.63759151 18.59373026
6-Hydroxymethyl-7,8-dihydropterin 7791.171676 8018.66039 7463.505634 7824.350219 6889.646809 7578.083675 4238.638838 983.3243248 3823.464849 4932.753579 4071.83105 4990.023169 22416.9128 19929.3784 22901.16096 20816.33981 21962.76289 18392.11554 32400.65696 30453.80839 33018.09427 30343.78534 31276.14993 32213.58321
1-Hexadecanol 75.31696596 34.69600871 153.3637333 100.5796141 31.03146094 34.22818589 17.30905251 14.65811597 39.76412969 363.1188757 15.12601073 512.5084438 4978.627408 6425.684369 5123.846681 5750.357579 5612.156061 5523.854949 3367.864288 6517.637141 6758.892898 5355.586851 6991.7092 5471.593642
Buspirone 6618.907081 6997.11744 6618.397711 7630.123626 6367.311666 7240.855783 2743.862245 2666.251224 3881.997389 2583.545158 3498.465941 2463.924573 1858.264247 1466.861165 1949.258641 1339.060948 2052.850456 1943.662264 113.0913337 421.1820892 366.2901681 163.3077232 326.5102147 353.9327999
2-Amino-2-deoxy-D-gluconic acid 114509.4772 119446.0276 124583.5365 126118.3722 116809.0955 114432.8635 66141.41056 68250.30379 62085.89438 67918.66127 77229.8171 67117.68981 14098.60627 14758.4642 13894.67961 15715.66836 13671.24635 13533.19657 5290.658458 534.6025602 1020.862293 3605.150233 17.68800821 336.9289591
p-Coumaroyltyramine 10004.86511 11146.28363 12840.22173 10148.74148 11084.26373 8984.145621 520.1925832 1839.93064 1125.341594 1516.516445 622.6018551 1136.215526 4077.116887 3381.018614 4070.814327 2746.484594 3288.395845 2109.03021 6547.158087 6956.03862 7214.90499 8246.279567 6274.730971 5282.239717
Butamifos 476949.7349 516411.8828 476716.2191 546656.8045 560678.1083 489013.949 259499.6658 258679.2418 253077.5882 257866.7554 326669.0141 273802.2984 141132.126 108158.1073 126186.3563 128039.7376 128009.4636 117600.8792 77003.47079 80728.91965 50.63689046 72256.01643 84049.08102 92787.80874
Dephospho-CoA 1215.803647 880.6451286 1395.403053 1225.448626 1258.744654 1290.476878 1236.811962 1278.185241 1231.701238 597.8855502 1339.562672 999.9442112 307.5801832 6.206075302 73.51809841 65.95530688 145.3901226 244.8098239 67.9487331 67.52945624 31.82611946 30.23481712 86.91112386 10.50176874
Jatrorrhizine 86777.66387 77729.7151 91737.61262 86472.74073 70702.54405 83305.8117 80149.09987 81551.86888 74485.33646 82381.50211 86749.46534 75157.79653 5011.909715 4027.711277 3346.442166 6834.177009 4366.956903 2156.438357 1293.812027 1481.699083 1190.657322 137.2874971 1686.462703 683.6682638
Propiomazine 4612.221057 7614.811236 7649.67881 10399.16194 6868.935746 7381.613633 4520.129063 950.8553294 3224.08899 3299.57032 4927.467372 2792.981956 621.9032307 28.87379896 279.8624396 726.0025366 27.20430413 387.0774362 52.93786552 26.39387501 45.40134915 296.9641226 20.70949791 286.1729304
Phe-Glu 23135.70452 24334.26373 27679.71386 30788.88454 23870.5282 25003.94707 25232.66366 22674.62265 21683.19492 25579.04313 25283.92399 22556.18324 25372.21746 24699.42849 22066.98251 14069.48755 22619.67563 23244.28352 14911.04966 13724.69794 14219.66211 13778.42805 13885.27995 17423.63605
Trp-glu 10777.86794 12988.70849 14141.5943 12425.86296 12450.19452 13663.21016 13687.63542 11227.9121 11547.00903 12384.87327 11995.18173 14099.59624 17291.36126 17112.7559 14840.64373 16847.4714 15855.86668 15741.71602 13998.97734 11885.14143 15612.18541 12614.92258 13185.20999 16010.483
3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole;iodide 1263.228303 1014.061448 1995.441089 1645.411575 1860.283295 1994.772462 1334.897231 725.7865053 1135.301222 939.0537194 1670.735363 2067.11888 9198.657795 5267.137473 5983.106677 5454.672438 5598.490897 4966.027605 4783.505659 4335.06539 4599.563279 4536.321417 4804.190571 4696.81795
3'-Deoxyguanosine 25988.91334 28090.06707 24741.19732 27834.81621 25155.08537 28236.5538 25389.27319 20756.61452 24515.1943 24529.97149 28620.12688 25039.3718 5575.321925 4422.198475 5299.943696 5064.541531 3922.520984 6867.786925 9624.614103 2569.495817 4195.790333 4146.775596 1306.137446 2707.227914
Leu-Ile 4647.71755 5256.030217 5240.588917 5992.362395 4996.421474 5441.296753 8413.049398 8579.599871 8238.213342 7825.415645 8208.13832 8686.894466 5332.986901 7650.716729 8437.384814 5190.077375 7312.254202 9508.850179 6411.757767 2910.220691 5129.770499 4442.798127 4423.540065 5569.507503
Leu-Met 2028.731463 1150.041097 2186.501781 1967.531902 2041.888623 2009.901272 2495.928527 1462.457803 760.058952 310.6508225 1858.361537 2293.755946 44044.03916 4880.293032 30815.29786 36335.517 28033.39406 30343.84461 7320.669093 7626.279446 7404.221512 7573.994796 8877.635378 8325.82997
2',4'-Dihydroxy-6'-methoxyacetophenone 48487.8659 50503.12333 47251.63876 47668.99354 44071.52045 46281.99936 46988.47817 45875.52999 44587.02143 47878.7537 47851.47252 45307.51866 7995.214748 7443.015447 5112.683553 2295.731879 10304.76774 7202.908525 3178.078709 5611.02314 5181.768659 5000.691101 4915.123743 4159.451451
Caffeyl alcohol 42618.61022 45725.5973 45982.26307 47204.43985 44639.9183 46840.12996 34590.37241 34400.7041 31717.83714 33471.19598 36786.16702 33519.54588 3496.900091 545.3807789 128.7195014 34.19074626 1602.616957 20.48930512 383.3890454 285.3651305 338.8462321 276.5443734 424.4934208 497.301291
His-Tyr 900.0758517 1135.345308 429.8215819 640.4553421 560.7517831 1300.992508 10085.57936 12201.9964 9088.684087 14978.47994 14094.83682 16539.37766 182252.0745 148674.665 170558.8058 153560.2092 134101.4133 147057.8528 16305.8548 17229.17241 17572.75398 17650.08406 18368.16542 18656.52845
2-(6-(4-Aminophenoxy)-3-oxo-3H-xanthen-9-yl)benzoic acid 83249.39207 52807.15088 43893.85981 44590.0325 82682.05507 54881.33998 131052.9059 203719.7566 119867.8053 202306.2903 145111.2565 157846.8523 45.29037187 2932.008932 33.34267442 3009.458812 60.20221061 141.2430565 36.30643305 28.71173374 53.92488725 38.34407392 1937.751408 61.43660962
3'-Sialyllactose 1340.312686 2897.003794 413.0632349 2628.531522 177.4576498 445.7672168 423.2388152 191.1843559 596.6630936 388.200429 451.83251 701.1391072 2.316687576 86.45965056 39.07499852 42.7424524 25.79259531 80.01716726 12.31708816 55.51664556 26.73856265 20.50289348 23.95843044 42.26439002
15-Keto-PGF2alpha 5318.920037 5280.131639 6029.316365 6044.582717 7145.096824 4540.535554 6448.870841 7016.108403 9487.051901 6132.763454 5382.707962 8789.675294 23620.20558 24289.84947 21866.12877 24115.36984 22698.58252 26785.18278 13917.62319 18065.80384 13501.69652 11616.79357 18168.94355 16846.05087
Maytansine 12250.20479 8544.572572 9966.723136 14668.53277 9861.15177 14553.67111 10357.6613 10262.84816 9782.593652 7473.485157 13460.40834 9754.360189 4224.125145 1214.153239 5067.478397 4742.588916 1856.374519 2015.455727 8544.021883 5143.422728 4110.039373 5482.260071 3743.488419 8190.57224
Cephaloglycin 157379.7389 161990.7266 148197.528 181207.5136 143412.7525 164608.0861 213200.6613 239919.2633 195847.8967 226008.4733 243201.8801 243394.9994 20588.45124 13946.43133 16589.54926 21445.89681 18058.36055 9046.798894 52292.86415 51700.74774 68149.88975 35864.0775 59038.67312 57433.95991
Hydroxy Varenicline N-Trifluoroacetate 32143.47048 37944.41416 38652.02354 38143.8134 41276.77796 46223.53249 31501.30978 32694.68637 38946.8392 38796.41993 38062.41716 38911.77537 1073.087098 45.70913614 2084.735857 269.1556853 190.3667058 78.16946595 884.3132508 1181.198587 281.3612502 1251.405597 1518.565675 45.49608155
Cynaropicrin 1.640656151 4.365300924 7.455130027 3.236801137 1.354496649 0.877560023 0.203493406 1.392651078 4.728146996 0.801254639 4.755461322 2.178027284 0.597762022 2.174812969 0.585043806 1.309991653 4.352833723 1.577073425 3.92722398 1.519843996 4.573483865 3.955402686 6.493888489 5.63148052
15-methyl-15S-Prostaglandin E1 1569.527423 315.3193335 206.9049952 440.7415473 503.6662368 189.9855137 417.9540699 2149.998995 358.395042 259.2160771 274.9250491 133.2758695 32993.85327 36651.23925 30134.98079 36335.82381 32638.05873 33371.51902 16183.89938 15360.06262 16041.29301 15334.93679 14079.55897 16238.76278
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 215.2433693 47.06815613 134.0766067 1033.344854 67.42495181 940.7789081 15.46049516 35.04373189 112.6041054 87.86786519 85.89198552 17.46676969 18580.61135 33010.24314 30866.21375 17615.01995 32942.03806 31220.75808 2352.58331 27911.54867 23772.5275 20868.87591 22040.65952 6536.163995
4-(4-Bromophenyl)butanoic acid 2566.253601 2592.056259 2730.672928 2621.244121 2889.247485 2508.069551 1915.543544 2308.830614 2000.163406 1741.030904 2010.99944 2311.305393 2499.218271 2752.727667 2470.087849 2845.168277 2234.609594 2483.414993 2776.478344 3092.899871 2583.067474 2784.067337 2847.716922 2511.779734
Menthoglycol 117.5287731 389.3818393 1270.244314 665.6058231 1006.472804 23.0449671 432.795677 394.3168733 359.0720571 270.7457132 19.31391451 576.3447746 2836.448935 2805.715814 2840.94096 2639.862995 2763.377286 3079.933052 8756.663156 8791.166597 9359.759677 9271.189746 9100.82955 9252.249613
garcimangosone D 112902.7612 110380.336 109092.0568 107934.8266 105184.369 124438.2926 67064.99349 74825.32523 75228.15302 80168.61034 89582.99203 80605.66406 22844.95516 20188.36925 22047.51917 24888.36133 23388.70196 36731.94263 6174.762779 15406.1999 17964.88452 17072.3088 3099.745779 20533.39652
Centaurein 6528.919888 6796.205103 6421.880877 7427.775896 7363.740261 7630.819771 2286.235686 1850.963743 2051.450041 2897.850798 2614.798369 1921.299327 24.25473966 497.5172095 13.09755873 25.147507 12.0875227 12.24500458 13.93475363 40.75433829 61.27262319 49.3237982 114.4898045 13.66262266
2,4,6-Trihydroxybenzophenone 25622.39261 28167.13004 22962.02373 22453.53576 14200.53339 20066.57935 11802.93456 6730.217795 10934.94068 8858.533519 17767.11453 6770.42342 10486.17714 13286.32602 11882.02214 11052.93553 12880.8137 11860.5843 2634.624872 2243.088019 3597.141356 3979.743704 4581.166306 4415.196946
11-deoxy-PGE2 60881.10484 63397.87375 59260.71952 28746.72344 55970.15204 64053.76051 58966.77897 41124.08266 74713.50764 57306.12822 68159.75836 55782.08308 64623.76232 53538.24901 30090.32081 77656.24783 65570.77551 73735.55798 61763.31783 82817.08423 81724.00581 61633.91562 84528.09123 54491.28593
2-Tetradecylcyclobutanone 13244.81959 14297.09204 12217.5313 11941.20849 11823.25869 13812.37806 13115.11661 12949.76225 12327.02453 14252.43486 13728.6666 12644.66693 14301.3366 13447.08241 7497.170175 15374.48947 14201.66692 13828.21002 14606.69619 14561.72292 11956.23023 8933.30434 12314.63868 13700.28929
3-Amino-5-(3-thiophenyl)-2-thiophenecarboxamide 1388115.883 1386862.874 1275983.548 1340025.144 1338446.109 1287842.741 1117855.614 1224465.187 1289738.515 1228905.574 1107416.151 1179380.996 255345.6212 287020.2034 241615.817 258237.2548 253341.9848 241815.9802 189926.9422 187653.2806 215327.6642 186830.766 206789.4783 203545.0974
2-(Octylthio)ethanol 185.4599614 1668.747049 1398.632976 2564.039633 77.34923679 1039.01264 79.55910672 70.8953717 155.6702929 96.88505938 1568.058564 223.7371276 23570.68981 21906.26906 22706.48454 23069.02937 21873.61315 22381.32137 47062.37647 43117.65234 46676.14827 46908.07533 45160.65283 46823.83365
Azelaoyl PAF 157.6808582 525.4956128 914.9769141 5893.377249 123.7989441 150.0241725 11.40258378 440.7905995 470.9251496 637.0820281 663.4732889 400.7201982 90195.80223 79284.55365 68285.71982 81279.23171 73064.23033 95736.77351 127036.3604 118222.799 116997.5898 120510.9837 128567.5618 148693.7062
2-Amino-4-hydroxy-6-pyrophosphoryl-methylpteridine 7136.318619 7030.861641 7210.881433 7714.277656 7508.83198 7991.150771 5746.473537 6459.346767 7039.93681 6974.752878 8177.529906 6817.571556 5738.457732 4860.75952 5272.108125 4273.703144 4204.685521 4192.220319 4362.762322 3798.065803 2707.252259 3574.663978 3817.415112 3774.914954
3',5'-Cyclic IMP 34571.37256 37159.47931 33394.80704 40712.3035 33991.27071 33689.91237 33287.0242 33028.20762 34421.68453 33819.65303 33911.83725 32715.61948 798.4348093 81.21034441 1817.44814 55.52823137 147.7289151 99.25703643 1302.528827 51.59542253 150.7363583 141.3662577 74.73187308 1914.982714
3-Aminobenzamide 19689.01137 19839.8095 22107.4569 20026.33703 21402.5976 25404.361 5736.607167 7141.039659 4956.900603 6902.2443 5321.17196 2780.086113 24472.23264 28255.29808 24948.07313 20533.9822 23012.8436 23517.42189 16283.94472 17068.70428 13909.37786 16301.27948 12527.24601 15734.43237
LPC(18:1/0:0) 262780.8524 266611.3247 274792.2222 279214.0176 261297.0309 259780.9608 241832.0174 244327.1011 226317.7296 218890.8325 270168.9706 244601.3824 423041.2925 440825.0154 397732.6373 428527.2626 433625.1745 434180.0601 504357.2778 439972.9107 492733.5984 473826.184 463802.4611 503460.5696
9-Hydroxycalabaxanthone 352729.0458 329568.4383 321072.1248 339812.8686 322882.1373 329710.5366 226214.4459 211309.7962 194980.2526 88335.46012 198143.4942 159251.5015 14310.38829 13339.72882 238.4667297 193.5397036 33.28168239 194.5379843 143.8828502 21.51389299 156.1337261 10260.1402 52.493429 90.77372856
(+)-Epicatechin 176997.5412 175356.5538 172461.8498 200711.7592 183606.3666 176406.4188 209098.9535 231692.0366 207631.7064 212035.083 221090.2757 206719.9388 25018.96555 508.0684335 23457.47933 1020.106255 24935.86861 23967.08242 5624.451353 6443.129028 1115.280681 1851.511265 5727.916575 5069.532649
Pinosylvin methyl ether 411080.6138 402688.7777 409092.9022 484745.9828 390230.5946 391683.4513 1003286.136 951110.9893 871359.4837 826510.1791 895480.2826 886474.5669 66675.95341 64825.45298 284.0770772 69372.44314 67170.20463 65229.88609 93.915351 76.38747572 195.765552 154.0781774 260.9500542 24408.46487
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one 56462.67232 58596.274 55564.36755 60562.44711 53332.8078 56434.45026 66805.69172 68692.45486 64301.33681 77062.69649 69301.70289 71430.21522 13397.88919 17494.59205 12463.1932 12612.79869 10320.60941 11169.73186 2959.026919 3230.170057 2945.689384 2865.711013 3293.124625 216.9000049
N-Isopropylammelide 26749.89029 27685.75094 27045.83416 28628.787 28145.34041 26455.18635 26746.83158 26608.8187 25127.66113 25025.78738 25719.61166 24903.35214 2108.911886 1896.730505 3681.508816 2758.44935 2489.969444 1694.957708 1047.344748 724.4476832 87.66280832 1112.774829 54.73824716 1091.236985
Glycocyamine 11571.91739 8647.383915 7590.448643 11377.8098 1581.510407 4004.702547 6264.891805 6544.189914 5037.8428 6466.302994 7336.180432 7042.312068 4506.308639 5756.659677 3415.190152 3834.112093 3850.557468 6268.859087 17632.78262 18550.27004 16412.4671 19435.4238 16922.51055 20102.60016
N(5)-Hydroxy-L-ornithine 8.850241643 91.6472466 70.49473088 111.7040991 89.26212394 73.17092246 27.81514181 153.8465358 43.24012543 49.30937898 52.9755577 10.89622322 2690.300565 3573.121234 2685.398279 3828.002709 3160.738782 3461.999714 4349.942926 4247.776175 4020.725076 4217.597237 5045.829244 4152.052218
5-Nonadecyl-1,3-benzenediol 108606.2933 106162.6825 107951.6581 109825.7485 107867.0477 106485.2926 112512.0693 110375.2117 112319.2234 112024.9121 113963.0151 113353.0606 106124.7059 107217.0143 106299.7191 105355.7008 100954.4916 100753.412 94346.42204 96610.4659 100089.1759 97800.68025 99877.69546 97135.31414
Unii-Z4DC24H0JY 3950.302179 4780.851228 3342.988229 4708.923622 3677.209007 3964.645474 3439.792094 5241.386317 3469.722179 3385.97149 3678.627154 1873.120789 4937.831618 3058.396989 4651.923713 2230.664978 3570.706516 4361.89289 700.077018 408.4728788 621.9231492 1094.012223 422.392855 1031.685984
Fosravuconazole 4944.145188 985.4842521 3959.626929 2250.617248 1375.714469 3484.807201 47986.29706 8834.690934 20476.69318 11691.55815 4614.494228 6251.509797 90990.99275 96493.25983 90972.2726 79374.18576 81165.53614 63253.39578 30464.01051 30307.55603 30569.46905 30163.24174 13942.77781 31979.5733
Epoprostenol 24556.65814 22799.48135 23889.1826 23973.05886 23236.9379 22716.7619 23579.09526 22906.42581 29146.06322 22425.54139 22707.29544 22993.96873 23215.58923 23554.75284 23697.77859 23643.24636 23827.21391 23538.06627 24445.81394 23092.51916 27472.26774 21975.04114 23684.90085 20980.14499
Cercosporin 534690.7589 490838.2764 558722.07 605568.3905 577093.0639 547813.0211 455209.6886 537627.8983 461647.0428 452844.7823 548537.9284 470352.0213 1581831.805 1500163.709 1371478.598 1513586.808 1423221.741 1436940.634 523576.5475 462495.3601 528630.8991 660235.3146 495433.3463 528706.0807
N,N'-diacetylchitobiose 41.93729776 24.41454435 58.35694778 81.5905051 146.80685 84.68636384 117.9151632 41.30616231 28.44197134 32.23438844 121.0517759 72.46109409 9167.872529 9670.50897 8489.634395 9532.901388 9510.35537 9187.526332 1231.75046 2014.789849 1626.219317 2157.616812 1640.00855 1784.312248
(E)-beta-Damascone 1752.350962 109.1875828 131.0466035 1027.482301 249.7422524 77.30536478 721.0305764 461.6518231 92.24664489 117.3848831 83.28433129 148.6439067 23834.50022 25916.61459 23273.90764 25315.63874 23902.68147 20643.95249 39873.39682 38762.84618 43639.67652 37414.32563 37759.34124 39430.07497
Sulbentine 15686.10643 20049.9837 14400.65805 21386.95019 18796.91575 13611.76631 35410.80108 33152.95868 32002.11886 37713.04973 48568.86965 50708.83176 71082.37326 60138.88249 67866.26807 70877.78791 55260.14735 59861.50056 28787.86261 10084.38064 25476.65024 12614.21433 23761.9444 27117.6362
N-[3-(1H-imidazol-4-yl)propyl]-N'-methylthiourea 35.1654968 51.52707156 95.63257495 60.16365839 144.4138248 71.29673906 111.2244719 163.2513284 17.87133432 65.81351671 69.60963847 71.92972495 39.0508998 61.18843401 1.709442707 19.60297538 14.16404074 11.455524 32.03549538 24.22650476 73.58401903 31.60250113 58.3541655 9.847555965
2-dehydro-3-deoxy-L-arabinonic acid 43227.02229 50792.86872 55169.04232 85524.2024 70424.88776 81039.81727 78310.98131 83753.91764 182844.4069 184089.6554 90294.85876 72826.09482 63303.9218 61688.0307 112721.264 59380.69465 60320.15672 63096.72395 127304.7281 76447.16557 132383.5982 26957.06376 110747.3612 3720.139817
Hydroxycotinine 23763.33657 23132.70533 23142.87724 40877.67298 22908.74815 21174.02985 18814.29744 18323.56016 30298.96928 30457.1192 22440.98893 18374.87224 19141.87255 19050.01962 19020.72097 26714.14761 27954.30913 26726.29238 1109.004742 4827.636643 4359.971592 4884.551931 6260.830415 2969.910076
D-Ornithine 754.373967 290.9162042 798.3041535 1614.050461 510.3341031 836.7774271 158.2655074 349.8846408 62.12918037 281.216559 613.6660787 567.3411017 8611.344536 9864.287059 26047.80247 12257.78392 16971.49532 9025.340707 37939.32576 27381.02504 37642.80319 32132.70099 26986.65187 37227.95147
Nystatin 1220.997266 246.2994838 1223.457502 1190.483718 15.04127226 65.61764803 1153.259472 744.2254903 943.5878781 1058.311673 91.37638859 51.14062175 33232.97921 35491.06084 32395.85082 35607.87456 34523.57827 31794.52208 29463.56367 28168.63617 30315.42959 28978.79092 29136.03875 31161.23698
5-Methoxyindoleacetate 684835.8128 684223.315 716005.2154 727662.2874 717353.444 723548.8932 703328.8207 674143.8475 675054.5709 684201.3776 715252.9519 698393.4854 471000.5872 476556.78 487148.0144 463340.9811 441387.9281 437930.9767 424558.4093 428582.6634 431763.8531 446537.9981 441378.8853 444397.0578
(1H-Indol-4-yl)methanamine 105.6374597 129.9013257 23.17252343 297.2987225 122.7050996 236.6011038 167.9183391 327.8878361 24.54113204 390.2250064 44.1465037 153.9207704 9027.358634 8458.722742 8214.581256 9913.735715 8193.018662 8983.34043 7987.433638 7737.392828 7459.516716 6755.228819 7158.22152 8016.179057
Sulfolithocholic acid 4636.15977 4950.529855 4209.080984 4865.516567 4140.464317 4104.399346 4650.636924 16794.93202 13544.10106 4813.767603 4917.763814 4834.951 16493.25495 2936.386888 2325.657294 4556.641773 3610.213363 3839.781847 6087.372716 5805.013164 6267.740181 6044.381451 5341.31376 5956.205328
Orbencarb 62939.90686 58787.62523 81248.5225 58559.61387 81522.44229 54500.37945 33266.96065 36916.60806 32814.68005 27982.5748 30070.20553 26491.39149 5170.665273 1245.612831 6011.909905 2778.549334 4706.057752 7408.956212 411.8989252 1179.684237 292.347366 126.9599439 1725.706392 1507.212602
Calcium 2-(3-phenoxyphenyl)propionate 43296.79127 47648.03495 51739.76073 49781.54557 47847.50333 43546.58832 54561.53239 50705.70905 48708.65651 70649.6709 82673.74112 51022.54041 1134.06967 326.3935825 536.6104167 575.8057458 250.1127735 115.3013729 6124.655522 4543.981978 38.6682553 5596.619839 250.3619588 667.5539595
ethyl [4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate 3581.770172 3359.912403 3311.975783 3317.812919 3709.574882 3305.286138 2257.997631 1717.531249 1749.22247 1377.002493 584.4343445 1809.607345 289.8667962 182.1252024 161.5816857 351.3066137 276.0208403 224.8880207 258.0131031 167.700469 477.2111469 413.7121684 247.8140078 395.0364649
Alangiside 14542.20519 15116.75906 15712.83558 13327.67262 13583.69522 13854.54258 29357.49463 29387.01932 29583.59577 27336.54459 27296.77996 26841.33248 6712.474332 6767.259011 4459.871173 5016.137166 7364.571707 6340.114816 11408.43616 13998.42692 14087.05048 12737.06406 23233.8452 13966.6683
Cefamandole 21536.99846 23888.34873 19832.48103 20822.87998 19795.27918 19828.30199 7398.85688 4192.301052 6031.57866 3898.645815 5984.94786 4249.958457 34952.16933 36217.75984 32319.87256 32776.95038 33095.52331 31078.72354 1268.879507 4891.804155 2312.088764 4442.579881 4576.9452 4426.364015
Betamipron 81631.27406 92042.57174 128914.5945 129922.7486 123709.3711 82545.18354 3048.036832 7841.896228 40934.4208 30475.73823 2581.758498 7865.030564 6516.644076 6425.379943 6446.361458 6372.96702 6264.678916 6294.596526 5015.085248 4739.066388 4907.226398 4865.363496 4868.702988 4904.485543
D-Proline 2594.926034 3528.881265 3693.784212 5010.709386 3663.055206 3470.211094 1432.8457 4211.20655 2953.36827 4629.957284 1771.721578 3806.923731 197.8973968 214.4276704 933.4656792 89.55327081 257.4796406 597.3207886 301.4782143 102.6946489 70.1680675 262.66873 114.8690735 178.6911419
N-(1-Deoxy-1-fructosyl)tyrosine 6731.047309 4088.900435 4045.709779 2726.683594 5033.011104 6230.864751 4255.759506 2777.906469 3081.199027 3873.445453 2585.827209 3260.258272 640.7460317 802.9670504 44.94757676 43.75842807 629.2046192 637.2297254 344.3607247 158.5045789 275.3920976 79.54961325 35.80232353 373.7177753
Acebutolol hydrochloride 787.3950615 1607.325903 946.347436 1332.461735 570.7245828 87.36828135 513.0026523 631.0985058 748.8393058 704.0282437 411.2941771 57.84411707 29700.82616 22356.66612 16402.56122 22471.4314 21684.62964 15526.45552 27313.38187 30393.29239 27845.14844 26254.38986 27661.21785 28231.09343
(5S)-5-Carboxystrictosidine 6545.737909 6298.48406 7263.139804 6985.327705 7923.057617 6393.378771 6673.890264 6127.693842 5598.365191 4358.094501 5109.037184 6003.38922 182.8192103 120.1729128 489.0795639 118.7564179 59.88415165 51.2069195 261.2648992 200.3615394 408.3334184 399.344151 134.9905374 109.8223737
5-(4-nitrophenyl)-2-phenyl-4H-pyrazol-3-one 25691.60898 24490.07273 21362.35394 25912.81984 21231.24688 22146.00742 22259.82555 23605.71053 23370.9354 24678.20261 23447.85889 23255.35467 1033.922308 1300.820781 56.94146644 797.4887491 1210.90811 32.85159993 509.4590671 22.11968528 54.09473947 50.9189627 900.9084773 407.6282934
Dicloxacillin sodium 336.4633164 177.021411 254.2687272 203.2176465 294.2020674 181.0971316 1589.243605 1526.894299 2518.581399 3309.793882 2885.516233 3237.979552 2035.661685 1051.249338 1189.567686 1782.629475 3177.515642 1281.305435 33.06449664 55.30140251 183.6735616 25.38044622 8.73179252 10.4781941
Telbivudine 11021.29128 1341.895855 1351.97853 1754.056665 1673.150569 931.1335418 25624.33292 27257.13725 22416.02864 25597.70996 27513.63939 21151.32194 206701.7836 185610.9906 206019.8722 205544.712 192366.3327 201737.8176 590.5032544 2975.180568 3678.934965 3080.02856 8830.555611 2603.044032
Glu-Tyr 35709.33327 34388.82783 32609.8447 37370.13011 32364.82353 34634.74204 71515.24288 65359.53107 61677.97569 67119.47974 71820.53087 60279.86134 43530.29453 42370.15929 37594.76952 41163.97217 35189.91512 39553.2869 13638.68148 12386.78978 13355.76424 15132.14645 12028.8366 14898.03501
Juvenile hormone II 3664.764622 3863.840618 3713.472697 898.7681392 3288.008695 7778.034258 8508.125164 4672.567144 13615.69005 8042.049359 14790.98625 12230.92763 14897.49117 6415.724495 5930.904032 9533.076213 4160.552197 8727.153184 16833.75895 5258.960187 5037.170561 6692.271524 10188.65932 3679.366137
2'-Hydroxy-4,4',6'-trimethoxychalcone 9014.840528 8335.314937 8814.507206 8673.964483 8827.774686 8510.209752 9745.235763 8660.487883 10826.32333 9522.098258 8251.68475 9803.884677 7794.98726 7640.889311 7283.338568 6915.722548 6851.623104 6926.849024 6990.372152 7030.908692 7080.396217 7673.703066 8786.94962 8705.449281
Acetamide, 2-chloro-N-(m-chlorophenethyl)- 1633.302943 1563.26037 2091.824514 1715.352347 1948.984889 1725.996864 2032.24611 1453.979306 1910.051362 1429.31932 2611.954595 2135.429012 179.6237264 228.3022623 170.6050458 115.9116754 145.0811782 359.6316915 62.17772548 14.20101545 93.2666695 118.5980078 102.0942032 102.0943624
Fipexide 21878.48937 14273.44606 34134.25462 13816.77231 35720.97619 30175.1774 16678.02155 6456.776979 7150.424222 20115.16821 14274.84433 17072.63899 247365.78 244258.6736 236571.1853 244078.1 233883.3202 230455.8542 109311.5942 102315.9391 107208.3132 105317.2566 104524.445 113583.9097
Celastrol 1516.001536 1976.032481 2275.402277 2787.741775 2191.12172 2141.600964 1426.496124 943.3685099 1634.442399 1462.449409 1704.868719 1454.097462 59.33026543 85.2445348 62.28537334 41.74408132 55.92042869 28.18768713 66.4908897 85.14178328 39.66729358 22.05000317 124.5863867 72.173777
Butylphthalide 699.9379388 450.5980057 496.7518267 736.114507 627.7066458 668.842215 641.9577529 554.5944312 365.0243868 3075.162044 3371.856429 200.2670023 71843.01472 75729.8582 68702.20319 71767.33567 72946.25302 70332.55877 72050.18297 66058.354 71929.52105 69432.25878 70359.1531 72113.16744
{4-Amino-2-[(3-chlorophenyl)amino]-1,3-thiazol-5-yl}(4-fluorophenyl)methanone 2580.933795 2555.34694 2765.228643 3121.322268 2717.019422 3426.47908 2646.756305 2157.655276 2905.209339 2963.851386 3074.910981 3097.757954 120.4887952 11.95794997 314.6531997 258.9145887 466.3668918 167.16696 104.333554 108.1878778 250.7984157 397.9296775 232.3912379 110.5802852
gold(1+);(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate;triethylphosphane 2320.10841 2873.573062 3029.282682 4446.852996 3240.324447 4980.558579 27724.10905 27187.54121 25086.94839 25332.72271 29416.31621 26757.23456 232.9530585 839.4664876 313.6457513 238.6449611 145.5435546 46.33284369 252.172278 324.8135595 340.6519093 215.3968045 47.9094735 263.1798691
2,4-Diphenyl-3-azabicyclo[3.3.1]nonan-9-one 6388.688659 6565.821974 6009.097181 7748.837724 5947.705548 6888.301179 4187.211372 4653.320157 3607.098666 3688.532334 5011.834693 4143.250969 11345.89092 9066.691652 10945.02832 11657.87811 10669.89394 10946.30634 8807.516597 5037.952277 8948.825475 6413.770872 8211.557061 7523.423729
Tebuthiuron 47283.21213 51624.82905 49329.71513 50326.09057 48408.46037 48600.14995 30436.68595 28433.63344 26207.95179 27350.20487 30567.30629 27826.70147 1377.362483 2463.526672 1850.555038 2208.030116 1555.785319 1830.298427 1842.664189 2923.23235 4023.392579 756.0364168 987.658128 2515.69226
Silicristin 48310.76245 49424.70946 52606.81078 48559.71169 49447.61748 50221.331 24026.75115 21861.85004 23311.80092 22768.4916 19982.33624 19245.39668 43004.87108 51768.89258 40987.69315 48788.57345 55595.27696 48131.12259 56542.37794 52433.96367 54978.94879 61265.64065 55093.43839 53659.99801
Isoguanine 52378.98336 54505.36884 54364.89956 53840.34617 53835.28367 55184.9309 44488.94817 41840.36688 37290.13282 39917.13803 45112.09488 38699.12034 3630.81373 8440.758906 10298.3432 2094.821197 6180.835763 6687.674848 2365.155983 2375.116047 1068.7731 3369.952497 3633.20712 2240.072396
Voacamine 169049.5217 178382.2549 180157.5691 190774.1757 177652.7837 175799.9964 108940.7038 108929.3091 102645.6233 94497.51168 107394.529 108325.364 171579.0387 170067.3773 170568.0828 184743.0998 167310.4833 179441.7952 130381.0671 127989.5784 130018.5934 125848.305 125551.0225 126802.2076
Quinquenoside F1 16.62346038 270.8125602 200.7333285 75.52135285 28.95698796 119.7035354 612.560984 1031.40719 200.8279368 334.7162 126.5997786 192.9041594 17363.80102 17518.67597 16193.78565 17338.41485 17391.49605 17044.77723 3668.672134 3189.412634 3443.697657 3302.02221 3149.666155 3179.262556
6beta-Hydroxymethandrostenolone 544.4944399 1957.668398 16.08996455 8.861154597 68.55778516 71.35497814 54.12713695 162.8474168 77.88438224 57.83141727 2850.981282 3703.347119 13417.65736 67990.86833 19064.31666 19122.50648 17744.9277 16283.92388 32761.47872 143063.439 141841.7481 147276.0376 30444.50113 29447.14876
(1-(5-Fluoropentyl)-3-(naphthalen-1-oyl)-6-nitroindole) 55004.45138 55720.74269 54589.81163 58404.67256 62013.21294 58623.49155 65487.94211 64537.811 66711.63576 59833.6659 67871.44097 65193.03386 919.451369 2056.083878 1175.237631 4334.353951 678.3873984 3558.378839 124.9755588 1140.484641 461.0808818 1326.667134 365.2475585 408.984818
Defluoro Hydroxy AM-694 3438.494859 3125.226446 3946.239326 3774.578502 3126.527117 3811.794891 1783.736738 2272.139709 1874.70752 2803.601193 1897.228495 3231.856584 2796.337923 1487.825368 1506.70205 349.6601151 1694.876525 701.8280253 1620.898011 2430.810974 1298.291976 995.9924826 1769.081548 712.7394723
Tauropine 156589.1294 159732.2701 151908.5745 159498.726 164599.4099 159616.3715 205714.0479 201186.6876 193822.3941 194536.3684 217892.2905 201156.4128 77635.71123 77404.41864 78194.02821 71983.00754 68697.52948 73793.45906 30603.30026 31907.13806 31670.85691 33905.93262 33144.59312 32748.64258
Hippomane factor M1 219.8637547 61.54562503 206.2304628 207.9319204 131.2719591 174.3405871 72.29245253 70.90637894 10.2551318 133.6015754 77.90995226 431.433584 7861.535829 7026.945077 7494.376204 7812.495151 6332.085733 6740.372315 1976.010447 1957.721939 1830.10031 1372.407174 2055.045022 1930.604731
3,6-Dichloro-4-(4-phenylpiperazin-1-yl)pyridazine 2048.261762 945.2312191 1588.652392 2099.181336 1840.921574 1503.296645 1314.804308 1314.178515 715.3981068 1444.217475 1981.418381 431.0702022 167.941838 305.1678402 637.0880083 36.01067591 650.1514582 100.0296623 165.1290826 249.575958 133.5910076 164.2935256 182.7778418 69.49029398
Gartanin 386420.7902 535624.6904 397825.6224 551212.9659 377729.928 379747.9998 370869.1195 367576.349 344259.4125 361168.1653 387186.7413 365814.2855 190575.0698 175792.9779 180280.3083 173012.2261 166575.8123 170828.0421 128896.97 80216.62813 100755.8899 80014.72398 81520.2829 88843.42451
8-Desoxygartanin 21159.13462 16126.76074 16263.33788 19635.48572 15862.19001 15446.04726 7680.711306 7967.915003 7138.909173 7313.393447 8948.899847 8254.510324 5954.597093 5380.08872 5741.400976 10352.63064 9672.129891 6181.188603 190.6068887 514.0290134 321.9387898 14.00680875 561.151516 192.8452191
CID 431671 4923.073184 5880.047387 3293.751786 3615.736069 2267.648096 5237.472625 4739.198204 2808.524008 4189.53697 3960.594975 4509.779051 2332.231343 33262.26096 32796.43048 32903.52435 32528.90439 31976.18014 32128.88564 25598.00294 24189.14721 25047.4697 24833.79303 24850.83847 25033.47982
Apigenin triacetate 1542.588031 1011.321402 1849.912559 5696.803734 1155.137189 2298.597189 7187.770819 10315.24031 3095.190879 3118.283761 10621.00764 7346.485572 161543.5913 98458.99501 180206.0165 158529.291 149183.4979 149250.8655 48690.55302 41001.23957 35738.83139 56707.36018 37181.75449 43042.5653
2-Aminobenzenesulfonamide 98867.48114 88833.59706 96684.96901 93731.63037 91957.15511 93735.59229 86245.73246 82579.13845 80152.68032 85829.79734 83909.86465 77668.05541 87242.00263 88679.88275 90978.97463 91245.27929 82342.32764 84853.99391 89255.04323 87644.96715 90934.28762 85837.06006 87834.95354 91128.58186
L-alpha-Glycerophosphorylethanolamine 118106.2334 120275.5705 121469.7184 126451.2122 117383.0073 121216.2908 159262.3329 158940.6732 110292.4213 119214.2648 63199.24667 106897.5648 2065.309602 1230.470188 2756.636121 2202.713677 1442.14302 998.4524169 193.3746064 578.1754302 618.0442661 683.7266666 637.0626679 1102.577939
l-Alanyl-l-valine 9.700910914 16.23285032 3.238247473 8.925992393 9.576367331 4.954261932 7.528290511 68.33565071 10.94653837 5.452491125 1.826718213 5.175710334 292.8859654 301.9974638 213.7962409 306.004299 109.5206533 161.4302469 58.87032339 41.41962541 186.5617829 106.849674 88.74838386 108.7872493
Ala-Ser 48531.19036 52523.91178 55410.63531 51224.2685 44116.90953 49259.94837 30601.76803 56381.9138 43792.15988 52047.99306 56550.58981 52959.8023 13298.32646 1874.426351 5223.908043 5590.975922 8195.891295 987.2534072 617.1822998 3136.682325 1823.393309 1205.495181 476.4441828 3710.093042
6-Bromo-2-phenylquinoline-4-carboxylic acid 8722.078116 493.5739905 7996.583241 9277.441528 6543.96913 9010.312533 5245.7346 482.1217137 5916.949837 4678.37291 5893.812816 4180.699124 1267.729735 114.3276672 1484.369425 1272.306631 1116.557054 482.2534019 410.3557373 1109.68607 127.6887604 181.9522206 477.9847237 1469.605569
Tiaprofenic acid 60.92413844 469.8620651 71.00551403 280.6255526 1085.45954 89.41448976 4931.20103 4818.315672 5208.765743 5151.212319 5623.167626 5037.194314 860.7228263 343.7409242 842.9784086 204.0318414 1119.768597 95.66108328 2247.30996 2042.977647 1975.030452 1591.1362 1490.062856 1480.367435
Gangetin 8768.854783 8453.534504 8174.484781 9023.804394 8048.443517 8230.617314 6498.936434 5927.807656 5927.354495 6445.386657 6688.050983 6685.584866 363.2782871 3995.269617 3719.000657 230.6373289 154.4205627 3697.828857 174.9012257 161.6967151 280.9472705 423.7795644 524.8374075 490.0753841
(2R,3S)-Methyl 3-benzamido-2-hydroxy-3-phenylpropanoate 4042.521768 4728.448568 4344.557264 5092.021109 4925.11329 4614.052337 6205.05313 5614.994605 6003.906925 5332.294808 6517.806354 6650.800534 4625.517244 4683.854349 5148.629347 6635.457325 4914.708619 6909.885257 18562.23417 18373.23284 20041.165 19008.3014 17994.67525 16286.86475
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenoxy)propanamide 5044.770179 7476.052047 6327.899424 5771.105878 6575.018883 6237.563333 3589.496757 3005.028377 3706.080019 3370.534076 3625.848127 4163.885203 3061.185602 2565.273868 3147.153997 2954.764847 4392.168414 1921.218884 1054.607011 841.6891823 734.7864319 921.2115833 1029.179532 1440.22143
H-Leu-Asp-OH 37.56027811 124.1951085 223.014738 299.1403424 241.9058769 83.50514593 395.5000235 106.0808851 93.67754532 148.4538492 174.3883887 225.3623391 17991.88961 17121.16249 18026.50738 17791.71536 18920.92177 16597.65799 21928.62082 19823.41614 20140.63255 21993.77873 20186.55252 19281.38355
1-Hexadecanoyl-sn-glycerol 71823.7606 96740.12064 92617.32946 100709.9388 96287.46522 76190.94102 74864.39263 67697.0349 75731.6951 81531.64853 84827.53593 84529.06687 89526.65528 79117.62878 75118.78528 81134.93429 81275.94899 94200.52956 93136.44849 87941.3382 83404.17863 76632.27991 77969.08391 85104.4644
Pivmecillinam hydrochloride 1557.129737 2985.386249 1308.59257 2548.926574 1955.547873 3415.203149 5241.905793 5294.943358 2610.555543 5121.301552 3877.522946 5200.055737 555.5705894 1869.420994 1186.211459 1499.933078 1353.139334 1551.326495 840.427218 1413.82586 437.3370678 615.9024432 445.3672545 741.2608663
Coniferyl alcohol 13425.12723 13019.62068 12943.01627 25464.34134 12811.7959 14297.12506 13315.95685 14072.01279 13019.42514 13150.49371 13309.18142 12592.12195 2261.181041 5709.826191 6172.681973 4009.256519 1370.553752 2680.099199 2049.377296 993.3053903 311.5983298 965.1452619 1563.131467 1043.531287
4-bromo-2-(4,5-diphenyl-1H-imidazol-2-yl)phenol 7503.724147 9602.379338 6599.222705 6612.391186 5036.412906 15240.99523 6473.828921 21111.48534 24449.50453 21976.66823 20182.56966 7554.900883 420.7676677 1464.567699 321.2885302 739.8792505 618.0116595 358.7002986 910.4694415 572.2760274 632.5865066 779.5549346 76.32113713 586.7720607
4,5-Diamino-5-oxopentanoic acid 7796.669823 7422.188108 7148.994316 8078.875986 6486.280555 7075.153348 8065.10349 7950.776478 7765.095444 9134.047581 9646.878065 8976.546724 40.40991932 105.2909001 101.2752154 89.47902691 350.3869347 809.3816467 2382.438618 261.0653585 273.2055598 159.254437 333.7651192 638.9037461
DL-Leucine 48.51108344 21.47621549 19.20223463 85.90436322 53.90103269 60.13259307 45.47903888 166.3364404 340.2225126 418.7080671 101.9087779 58.6179507 11572.11332 10153.0037 10197.86826 10656.86311 9717.730819 10298.14074 21422.80098 25378.45499 20710.50201 20023.36382 20296.29421 23570.34616
L-Norleucine 6933.201014 7287.386265 7901.28575 8477.098564 7158.099259 7819.263738 5160.171472 9821.855707 7266.483266 9097.875025 8121.773719 10707.33099 334.5154341 1012.443577 173.1534938 584.5980418 356.8153823 491.8684169 506.3044081 204.8836167 426.842777 190.6655748 118.1062029 264.6063687
3-Galactosyllactose 14776.09177 42383.16177 30418.56139 71338.53666 37476.82476 30233.01566 45960.08287 31682.27862 35656.7698 37372.67965 19275.48058 18454.54436 134239.0592 130623.5183 118741.3356 132113.2385 119964.6201 118700.9781 79721.41962 75433.55496 82226.94657 81745.22978 79133.99489 81283.64479
5-[(Z)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide 82201.60278 82182.91418 81348.31874 87991.16733 76835.75946 78567.43082 231368.8647 228855.9789 207199.2259 211342.1834 236884.9426 233911.3913 25704.98799 25565.37273 14368.86855 34421.92607 27346.20594 33670.49038 1458.067581 4788.11477 656.1606421 4765.527671 4932.936004 4381.872361
(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 1221.577404 10808.16797 577.6837798 8576.333248 958.1006635 583.1303579 13537.70643 826.1838489 493.4348243 13397.88945 687.9846361 450.2012143 202566.2105 220012.4595 220750.4402 217400.37 225279.183 211601.7691 195098.6546 201782.319 209411.9838 209077.7086 197287.9465 212614.4178
Bracteatin 11246.99267 13219.29052 11284.6137 12183.08696 12020.95619 13153.67928 15307.60695 15398.02849 13840.4696 13929.87478 15956.52279 15474.42676 13362.16993 12502.97967 14408.61517 13208.78925 12627.01163 12900.12165 6310.392224 4836.016215 8457.316485 6375.980891 6671.608218 6817.933227
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 342.4925401 69.02576796 220.1204108 37.73004133 1107.812294 128.985899 141.4807216 236.0221313 88.25656358 161.8753157 115.3354609 111.1044651 1164.27082 1181.287748 392.854349 232.6408991 429.8139647 454.8496972 339.401841 1282.916329 2420.069892 1836.179928 2528.306806 2122.657295
Dextilidine 110.9415322 42.52886491 29.47249634 54.13463745 16.03436586 24.73858688 161.2586074 178.2852201 11.14766518 185.4643397 247.2344275 34.97010595 9189.307422 6874.523495 8676.675742 6771.887963 6231.245788 6308.123014 4391.747215 5438.677458 1454.999767 4267.442913 2391.526845 3097.215547
Medicarpin 57248.80708 60880.52636 62193.15699 63431.00975 59112.97021 59265.2043 64266.45549 64665.04725 60496.89102 63512.08352 69203.38929 60972.65142 2439.206315 1515.47349 1164.324408 1803.053264 1234.996283 3125.305246 1284.064515 2471.934528 1813.469093 2578.283449 750.248614 1320.196495
2,5-Furandicarboxylic acid 1688.140595 1601.767141 1745.665481 2360.527986 2146.768782 2310.092008 1549.383501 1607.321084 792.6856485 831.9945041 1507.190825 1704.777556 93.67851066 1586.939447 803.5979674 1517.167075 1584.697727 1693.884831 587.592771 1623.310738 1085.064467 1858.106183 1490.80235 1952.51631
Diethyl (5-phenylisoxazol-3-yl) phosphate 1542.819846 1412.622337 1700.05715 1405.048687 1431.119148 1098.439265 446.7744068 362.6264189 460.9604165 235.9209347 545.3884262 611.3521941 280.7627035 462.4695258 296.0651749 270.6194404 288.7540146 336.1923848 290.6383579 105.2295171 98.22413396 194.3112251 4.690266705 137.6714199
L-methionine sulfoxide 35909.53091 34092.21114 36689.24768 35807.85955 35140.85211 35927.16625 33657.05128 34063.68536 49491.30398 34580.73608 32722.73351 34824.29277 32190.04722 34372.92032 32889.03101 33520.85751 33501.68713 33732.04032 35816.94753 35813.57395 34299.47862 33904.24948 35070.34514 35400.24461
(3aR,4S,5R,6aS)-5-Hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one 5079.861118 14304.50446 8315.118713 6414.420122 1334.830376 4489.975465 2640.889339 2567.63838 3935.137126 3455.126809 4210.693199 5842.245173 75062.61053 72110.52975 84657.38517 77714.45712 72076.72437 71496.45671 53841.58457 43092.8736 60517.62642 41671.28562 41123.37263 56395.07413
(2S,3R)-2-aminoheptadecane-1,3-diol 2759.652542 2585.808842 2582.504276 2683.528236 2781.307873 2250.264774 1840.69632 2063.520373 1977.179739 1119.600106 2287.196728 2128.181734 3267.506751 2922.544771 2927.58784 2781.15231 2677.052 2943.968964 2364.367643 1894.379022 2144.014538 1648.398168 1902.238955 1219.540409
2-Phenyl-2-(phenylthio)acetohydrazide 4083.344202 4381.707192 4226.620757 4266.016272 4353.61375 4837.81412 4871.621439 3275.622108 2816.221051 5178.830365 2742.208185 3344.526009 14152.06271 14113.79492 12676.0046 11181.41691 12658.65188 14121.01331 3808.798814 4299.664868 4608.738953 3764.900747 4141.080191 4200.092147
Adenine sulfate 43350.33136 42141.31449 40895.34816 43846.26719 39978.11589 43622.73603 23026.97696 22586.11238 22195.83049 22426.50851 22923.27504 20554.12774 1443.252957 725.2803423 718.8758531 440.7745712 817.1273137 1254.007911 577.2747663 159.7217204 716.9790392 228.9761586 436.0749353 1291.977677
2-(3-Phenylpropyl)tetrahydrofuran 2476.627399 2222.687387 2519.644241 2476.89322 2420.601538 1978.336346 2811.500981 1838.345534 2585.602836 1959.924315 2595.805959 2022.435187 8112.851014 6745.549791 5931.785015 8373.29366 5185.114537 8374.964349 11253.17225 5498.073664 13763.17002 6445.707656 10402.84871 4488.407065
O-Desmethyl Mycophenolic Acid 116204.475 118385.0595 115946.8508 120031.7525 116918.1748 118151.9835 538907.263 584453.868 516467.3451 489088.2622 584002.9832 567422.8178 6006.538904 1617.718075 643.3869761 203.466361 1814.812401 7178.080447 292.1679297 284.5228222 172.3039456 186.1294335 642.1693522 73.2156579
Ornithine 14611.85403 13966.54039 20878.1698 14533.59282 14391.29425 18149.38092 120793.5956 117763.1952 108199.9226 112243.8566 116768.1897 137966.2413 38533.49415 44581.21724 37783.60128 52197.12717 43659.4233 43565.95139 718.597643 1798.304694 1467.634811 2047.13439 991.6803349 2464.286219
Coumestrol dimethyl ether 25024.4546 90706.85237 22518.51606 23454.22491 35020.61056 22253.41082 111522.1015 114601.0756 105480.4934 111449.8952 114087.9915 113865.7512 98772.48656 98132.7149 98447.74611 97940.16009 91046.61406 90364.21552 16583.91905 28023.53758 19985.02585 40743.44884 41142.31924 39982.40885
Levomefolic acid 51.55424826 105.5640369 125.1270776 165.9919297 34.33205 51.51056774 340.0829201 408.3256985 30.46615831 380.2860515 449.5583317 435.4122268 4110.631396 2003.580061 3124.940331 4988.304198 5081.865152 3148.484421 20880.35741 22223.79852 20460.95936 17254.95644 18792.40488 18266.62831
Xanthochymuside 2861.317039 2873.076914 2990.293435 8361.005266 3854.287596 3399.041267 3344.013373 2989.690104 3380.320565 1275.274437 1192.842616 2556.798488 494.0226271 1030.588857 2530.038785 1114.16105 2433.731551 781.3478124 26.31286423 84.05510254 527.9012348 1419.955709 108.7006214 465.7111655
3',4'-(Methylenedioxy)acetophenone 59241.76334 58042.30424 61532.19675 60650.60166 58036.91309 430723.0417 68321.54284 69077.3406 66419.85472 69658.64241 75706.83633 68172.54653 140327.0089 110394.4144 106962.3687 105683.1863 105265.8756 96179.2708 27820.44517 26444.33553 28617.06731 34226.29885 27381.04504 29687.89887
Allopurinol 2892.617678 3085.615265 3189.645003 3101.107132 2922.294994 2898.234713 6350.143383 6503.288227 5863.100585 5911.969896 7209.660909 6160.890106 5473.413677 5414.535374 5059.811154 5196.944648 4918.080341 5081.505422 34964.76012 31020.63428 33058.56411 32216.77169 33570.36679 35957.14334
Monocrotaline 264.9360386 193.4766381 971.0147517 283.995244 1265.869763 259.8722672 66.65755628 1085.890801 140.1551378 831.3149787 171.4945377 834.2294658 26483.7075 25031.45971 23246.22378 27602.25876 23892.81648 22798.62276 17354.53147 15113.60255 17387.37238 16103.92723 15299.85175 18104.45949
Mebendazole 9105.102058 8667.219419 7567.194959 11274.37244 1723.15387 9115.463152 883.3929324 3411.338776 3862.839354 1592.168631 1189.445368 1280.381376 97893.56729 109090.0333 101424.6525 95908.10712 104600.0888 108277.9461 64560.27791 57062.31239 64879.53708 62727.80579 64472.78256 63303.11374
Orotidine 15582.11227 15875.64515 15465.07461 17786.9307 15532.9408 15034.02066 8724.992008 8268.954315 8799.07462 9306.927206 9628.48591 9183.317755 13824.84473 15955.42555 13758.75339 14367.57053 15083.01945 15468.5016 11069.36995 10818.16904 10641.54847 10992.75047 10221.53725 10659.02701
5,6-Dihydroxyindole 8721.77197 7397.295401 8845.679958 8659.07257 7246.302711 8345.577726 5290.905008 3909.809018 5018.458664 2770.925879 5326.370105 5261.698856 3612.457646 2258.800181 3494.848855 3755.209939 3685.984766 2315.283452 33.47814393 8.289760122 834.9932721 767.2691588 3927.900123 1075.986322
Dihydrozeatin riboside monophosphate 62381.88538 53891.36932 51362.73226 19161.80892 34799.67741 47657.70415 31544.00961 27111.05397 16347.36905 25384.40329 32986.44765 31096.21206 26.72322521 8725.102232 5200.38019 6768.685299 6104.776452 25.88381997 4378.708898 4440.895791 9.253389334 3870.140711 4091.122338 15.31591804
gamma-Mangostin 190800.1104 123089.3327 129516.8129 132843.3791 118924.658 115471.4931 102858.425 240116.9907 144189.3825 465617.4775 112970.1692 473576.5904 74654.97956 71609.51762 109965.4879 68184.70793 89256.32423 85237.16068 2908.877467 7337.155271 18430.16837 12022.28999 11326.45399 4003.243089
Fluotrimazole 665340.0729 706147.1639 661062.3652 723318.7819 692071.3883 686371.5397 706063.5839 687480.7404 641554.8433 664227.73 724893.458 703808.6795 54307.31774 51030.07415 83800.12379 53592.28701 52153.57742 52114.92766 30409.57745 40355.44097 33053.28109 31334.33869 46047.58849 32714.28538
Callichiline 19778.49116 18861.88553 19906.6235 20349.99251 19157.90697 19859.61336 8979.757647 406.8320655 8348.25251 2003.323567 10162.91451 12103.89243 29155.26794 22200.63455 22430.66108 24144.09417 24734.52796 25867.01811 34237.52411 12087.70315 30862.68552 27341.13052 28035.21854 25491.29795
Propetamphos 2334.915317 8005.481305 3866.06846 7681.467838 9927.294125 1676.060749 57629.64344 68850.98973 67884.09851 68780.88551 70964.02025 69602.42767 43416.83582 42307.11301 40943.66405 51906.90701 40314.96398 46663.45099 2814.559658 1824.260455 1704.606366 634.0114714 2523.282614 1900.778051
Amataine 51747.24662 50182.84514 52768.27345 54108.28807 52706.92664 53303.65185 33141.76415 35640.20496 33848.58858 33330.40389 34299.0641 37794.7294 47756.88161 47406.81368 51046.28976 55818.94359 48506.59466 43997.69338 42349.76715 39756.42471 42999.33603 42359.88896 34403.06652 13335.48913
Polymannose 81.39053134 561.180562 215.5835179 467.2274398 383.6917888 53.65974307 630.8353249 143.2937169 381.4585261 887.3204924 307.2790459 324.2802733 7856.880911 6222.125315 7019.162966 4004.410859 12641.41541 9995.247622 18670.07933 13040.99938 20256.35623 23146.46243 15301.37612 9968.106703
Paraoxon 1198.394263 987.7906802 152.5216007 140.7420009 980.6307325 748.5000459 1027.563125 703.566037 215.809588 661.7004091 1083.693315 655.8798285 23925.4159 24586.77768 22645.32421 23402.14432 23942.98004 22328.80842 19886.22241 20492.01001 19739.25734 21641.74523 23032.59064 20495.13688
L-Pipecolic acid 960.3306103 636.9511245 1063.20099 540.6621228 646.9808943 1385.565985 381.9763969 790.9921738 58.93640121 42.6112287 278.154451 646.7064655 15163.00731 13169.6239 15038.88888 17907.93764 14571.40015 12928.9748 5158.613957 4720.906751 5038.828051 4297.849198 3950.390223 4376.219556
Carnitine-2-methyl-C4 7572.751107 7507.079281 7684.927006 8027.255135 7814.127972 6837.710432 7401.69501 7343.874762 6763.385417 7045.528521 8359.037688 6826.599733 26642.0303 26428.31319 24943.86342 26397.27784 24939.02104 24816.7991 6087.620877 5450.127838 5995.783177 5989.327647 5645.982507 6197.590173
Isovaleryl-l-carnitine 98.82345879 311.0665663 30.07702183 117.368634 47.4898647 135.9111336 373.7800071 77.56710284 368.2603392 106.4011595 65.11442083 326.7683728 3715.321003 3270.257377 3298.605063 2987.834649 4311.933719 3577.22343 1589.672641 2463.101659 2119.650065 2988.809034 2162.157584 1548.426569
Fargesin 24.07313626 105.0943606 34.77597194 62.58719238 102.3949704 5.910578516 624.1804796 6.932821016 11.5654029 18.46634131 217.394155 794.9443396 9099.529204 6313.221201 9067.65011 11652.90797 5779.351841 6311.491914 436.7861139 715.2202572 323.4976514 781.4517843 260.2540942 622.5801726
Cynarine 2346692.051 2336897.35 2557326.08 2431033.644 6992031.252 6872472.416 6801768.774 6446378.176 5799969.81 6146667.138 6592389.253 6641853.121 8605.387877 19182.56708 19608.48269 18793.8959 20299.01017 18917.80476 26348.21833 25318.46182 28422.91314 27089.92538 25788.50615 28569.12985
Midodrine hydrochloride 2078.115735 2560.307513 3562.901841 2977.619475 2893.510026 4677.959776 2677.713132 3559.068488 1488.0369 2570.060911 992.5553178 3719.746521 65960.86926 64291.3113 67628.30497 64819.11874 60893.50279 58917.3616 92862.37544 92663.69652 97544.34118 91797.04208 92224.05066 90443.54513
Monoisobutyl phthalate 89633.45638 92395.30931 92997.49122 152207.3691 146658.462 147597.4492 89489.58055 91725.10734 89196.74722 88253.01268 94472.8047 124827.3928 29691.20638 23164.72907 11081.54293 63294.73502 49799.22054 27825.16599 24164.88113 24983.57494 22094.17867 23451.73259 23846.63659 14405.01962
2-Amino-5-methyl-4-phenylthiazole 12495.10281 14509.51851 2956.136246 2659.248298 5302.197748 7287.183795 7081.367229 8197.405269 28949.88842 6829.444386 5338.751713 8628.596904 28621.4511 32282.99322 28855.0392 11217.5075 33195.00094 24720.03693 28278.61048 17651.35699 29829.04123 32285.85743 21529.46442 35996.51347
Alanylphenylalanine 11065.80364 9389.034757 11343.65915 11084.17044 10185.17141 10528.20793 14369.53677 14910.19472 12307.65238 13443.77161 16024.17371 14785.83693 12119.10909 11652.45716 11857.47434 11987.75075 12661.72982 11025.87105 8539.43261 7782.902944 9803.941342 7767.080376 7923.137878 8950.8047
13E-Docosenamide 1413.570245 4107.251132 3016.914584 3084.369144 3456.038723 2655.513348 4005.545747 3311.382211 4801.099192 4730.108739 3230.820374 1920.944478 1614.443646 2215.581101 3891.820369 2879.234549 3576.314944 1713.895597 2447.026352 2698.112629 1116.991521 3246.360556 3829.374596 2990.086452
Homovanillic acid 9744.371326 15758.2647 12041.86148 17026.71723 982.4868746 15145.48087 14997.92527 15526.44758 14369.99404 15148.31566 15633.49175 12279.70345 192883.2049 185572.5959 183456.2006 189122.7289 221994.8191 174514.9977 51380.98824 71201.87331 74616.2141 51935.83718 70475.04298 54061.72161
Stavudine 34359.04181 10386.82334 11332.13775 26781.04821 10541.55446 33988.24366 7125.075513 7868.753498 7463.617 8064.230355 8092.754347 20833.23929 2688.977015 1021.186338 1649.984675 3874.039661 3056.906613 4626.90612 2359.499855 2681.482791 1558.681112 6401.347194 2817.981018 4448.575202
Polidocanol 397.8798388 243.5727817 134.4723696 104.4344088 233.377739 366.4585463 505.0900659 628.1784338 433.097649 595.7641207 429.5012849 364.9957441 2778.765987 2443.911115 2992.957072 2751.698604 2524.494447 2261.820849 981.4589243 706.3234844 700.5110491 1112.748993 1386.18567 1234.042984
Zidovudine 7516.588659 7476.998831 6816.413583 7834.524053 8177.527478 5896.844821 5895.564113 5157.211883 4485.051531 5107.905001 5435.12673 5332.21979 53933.38853 49467.27804 42530.66948 50888.43184 48596.0288 45094.64107 47868.78151 52155.19596 53551.48229 49764.97034 47019.04825 50098.82946
Carnosine 893.6716109 1606.758978 2150.360374 1838.876886 809.8418746 813.4032818 1990.510419 788.5333115 1350.850743 385.9547168 1624.089499 1346.447478 2910.826442 3166.751541 2244.758662 1181.633047 1841.610876 2341.96981 2198.610918 1785.859473 1366.528333 1213.663606 922.6526561 876.4213342
Esculetin 5516.51103 7298.674746 5328.672746 3233.808464 2167.446089 3459.974937 4668.544415 1739.256332 583.6942505 6781.799918 9463.698086 2341.689372 40956.40654 37641.7417 40530.03031 52569.69218 50146.07382 51234.91621 78551.0701 74718.58879 78689.52846 58392.87166 56925.26141 60492.17975
Flunarizine hydrochloride 1119.056198 789.5435096 308.509292 8175.006792 571.585303 6834.164692 1256.065267 97.06885854 399.9993611 808.6323226 559.0203882 645.5420037 102695.1398 96242.59053 104996.0616 104093.5269 95345.81285 108185.7483 226127.5542 180062.683 186157.0896 187033.762 175007.9584 201943.0582
Rhodojaponin IV 2695.940017 3755.669749 2852.839561 2600.179461 1724.749671 2529.036767 3383.604879 3192.586577 4289.250797 3209.990166 2987.900364 2919.290939 43943.21111 38109.67524 34190.33087 47069.99505 35660.69334 41859.38446 38277.59981 31707.23202 34186.13845 36570.27971 32648.05424 34667.2419
Acetyl-L-carnitine 82700.42993 86045.61683 89138.5997 106472.4546 98484.98279 101292.5542 81359.04173 90341.36294 84023.69333 86392.92862 93084.05125 81701.1808 3418.724292 5686.746457 70.24262255 285.9084791 2793.138329 4510.201807 3108.264349 2924.019042 2505.479436 3096.807423 3387.815469 3181.794652
Ethamivan 467.7905867 691.7990195 266.6118118 790.9671712 331.4049759 425.1860453 758.6444941 340.2725301 148.1809304 536.7527975 487.1681778 869.1560045 4463.162431 3129.303218 3430.323945 11214.72465 8127.290458 433.96428 16282.18573 13896.70141 15738.92003 17334.51388 14106.60184 16834.65976
N,N-dimethylarginine 22801.80407 21410.65522 22352.48399 21134.46892 21156.13445 24582.64621 18849.20125 19512.76895 19700.65917 20715.61017 18830.14453 19504.60647 6975.87231 5036.466501 4905.320868 6366.156338 14290.83433 5619.421306 271.0857349 4773.36876 3311.091599 2961.420657 1564.337925 3470.571287
Novobiocin 830.1686465 1146.779943 873.8392661 872.2751093 992.5236031 960.9024366 252.9849351 186.7251011 493.3100815 213.5490945 333.3899878 166.6200447 145.9963155 33.58214706 168.6649169 163.6048245 72.30924938 438.224057 18.55626733 112.8454472 290.857392 80.36833791 166.0926639 117.131092
Clomipramine 2349.818191 1800.884435 2355.570684 3352.179004 2352.728658 1930.310425 2098.635075 4535.346803 3752.614776 7061.463017 5051.030725 3537.634474 3448.147773 3871.885595 4301.301902 4487.463905 4613.036723 2588.002375 4909.392735 4246.158295 1029.259449 4468.536131 3044.738069 2366.682023
2-Pyrocatechuic acid 115517.4898 121746.4989 121767.7474 127483.8607 111192.9754 117646.106 110317.4578 331503.819 106887.3952 114594.061 107144.5016 108454.0432 3410.888992 3386.523754 2632.213278 1020.833154 969.8894747 741.6624462 494.9340205 966.6819705 1157.276906 243.7671219 862.8029089 559.0838537
2,6-Dihydroxybenzoic acid 155081.248 171381.2964 142616.9954 145712.3241 146138.3234 275257.2371 165611.4378 181580.0756 292175.9024 169631.0116 166699.8312 175937.4572 2392.444624 1545.784952 422.5618234 751.3124727 1233.372533 11728.99382 244.9019822 1282.527856 140.8831127 34.28890029 533.5847818 7608.538497
Bisisodiospyrin 51608.83879 57990.67892 51049.69032 54041.70385 48275.35315 49888.01653 15940.74364 19763.33982 18184.94343 15562.76406 16152.1041 15961.96983 290337.1849 287908.7125 251327.1084 273078.6906 269495.5068 270534.1128 137694.8258 131996.4812 135296.7759 133819.6639 141994.5498 140920.0457
Ursinoic acid 31327.99557 30053.63524 31110.4614 2974.876271 20377.73693 30303.86342 21717.20848 29571.62742 18108.30911 23021.44413 32609.80792 18774.05172 35346.37968 36956.28431 33451.30288 36344.27488 39207.1921 35931.73916 19669.64008 19658.75963 19098.71086 18089.6609 17022.63581 20072.55051
Rosiglitazone hydrochloride 873.5999282 1812.591292 2081.039901 1765.841067 1860.96629 1692.255211 262.1591886 1046.270872 1582.731207 1110.070297 767.5506276 1721.276054 438.3421414 27.83901953 255.8633687 122.6271918 100.5368869 340.7854552 46.66131378 135.7660709 282.8791821 191.6291841 177.6604592 102.0178883
4-Acetamidobutanoic acid 84453.8682 87042.67837 90782.70427 87434.62236 86718.71183 87688.9881 83348.88771 82298.81702 82214.44609 85214.99919 89297.689 84413.09392 70603.0224 71906.91048 71985.9365 70677.98057 67719.5451 64509.53878 66980.96021 67151.56315 66716.1365 66216.97337 63539.44587 67156.50468
Tretinoin 461.9281828 372.7108941 349.5780244 413.3569188 464.7924672 211.6641721 758.9756855 462.8225995 50.61549815 394.0608694 388.9483252 395.4660397 8176.047654 8949.871405 8167.553261 8825.493862 8694.485991 8091.558323 12130.88254 11395.5103 12301.14997 11855.5919 12017.35228 11906.1425
Chlormadinone acetate 31723.06745 32997.91558 32075.27764 30970.7721 31820.07954 31692.79904 36991.66011 39767.99894 33012.56014 38556.6325 40411.95722 38213.07522 6625.893633 4533.611463 6226.757746 4412.045233 4554.337449 3749.044204 12020.27885 3881.780165 8933.857646 7422.98452 9625.978275 16399.55096
Robinin 28854.67126 35025.07765 31798.59275 33507.34213 27237.85926 27341.50058 47052.6827 44790.38856 42182.26857 43264.8594 54898.7248 53844.66915 2339.553885 2692.548649 1042.607778 1833.815964 4013.905888 1875.216777 867.2239881 426.652755 1379.958476 112.0534812 604.750862 587.4320084
Oleamide 114952.5651 77033.21391 83844.99713 36167.94464 24581.61635 101898.5942 61205.07942 88064.78127 69593.56159 31735.67662 10123.7342 19616.26326 74817.26327 171668.152 84174.18833 72011.1658 45000.19096 55272.0863 38168.55661 20829.57173 60437.04437 105174.5047 60350.7255 69252.76289
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-phenyl- 8589.895896 6552.743943 5895.279386 13175.62621 8540.546844 14294.08528 14379.97187 14039.25465 11881.19069 12442.97157 5724.890926 6988.839599 446.4258144 391.3371241 1631.001324 1732.954684 1232.15006 537.64504 1253.423696 513.3364518 291.3912499 392.9375632 1325.50356 3637.786572
Ethidimuron 50350.24895 35999.70354 42288.04383 55567.9386 41988.19239 48027.69825 36380.82491 47107.90456 44210.02454 46674.07925 30290.88582 34378.21086 2697.201997 2300.59071 195.3595136 45.61691966 2088.388625 75.03624964 1953.8056 74.65770556 1929.707841 2036.113354 33.43275063 2088.775989
3-Hydroxybutyric acid 90289.48721 95567.11165 100574.0138 91161.9776 99176.38065 83916.37557 120272.6425 118922.3348 115004.4426 116011.4435 138366.3773 119771.6248 235454.184 233291.614 208349.3476 220289.5233 218511.6559 16632.66004 81466.24768 80790.99098 76422.76911 87469.83668 85095.60083 81779.54392
3-Indoleacrylic acid 170809.6199 171206.5766 182268.2587 187637.5742 175631.0164 179300.5299 174610.8313 165831.8221 178577.2758 166907.4907 176616.703 176814.3782 111907.5567 107986.7845 108431.8526 108850.789 101670.5726 102036.7024 105211.0016 101730.4699 100707.6901 95862.39524 102005.111 100190.1617
Crufomate 2039.367443 2066.484775 1689.078785 3390.725687 2335.15725 2001.044252 4383.408604 5205.480729 4727.741971 4600.638342 4650.013104 4738.461542 1929.958889 2128.868208 2121.58602 1506.660993 1761.897136 2096.849173 19.88285862 986.6924116 1072.609983 741.9475584 902.7055062 653.7005966
Mandelonitrile-beta-gentiobioside 51056.65633 61492.75817 56535.33704 58120.73409 54111.33385 50879.47642 77086.50164 77568.08612 69171.98833 73962.35877 88310.97335 79181.39817 13934.33737 41032.70529 13107.35909 42671.69629 35661.50258 12587.20144 8500.946774 5862.146345 6054.267872 5833.313024 4900.730167 6483.930824
Astilbin 7236.990899 6552.110511 5960.553206 6827.420944 9049.72704 6369.173099 3380.566962 2758.098558 3278.999971 3217.006905 3249.57674 3050.050757 610.9318085 1946.387562 1260.481783 128.3161109 835.6654193 578.3521726 1059.890149 452.2143579 731.4054338 650.8435538 640.3982394 654.0447642
Tremulacin 20405.92609 20698.34402 2435.994869 30244.27695 23251.83523 8047.174262 31086.04208 30073.89015 418.3297566 21485.88995 30049.06907 14479.89624 44893.64007 44878.76272 39881.24769 44427.50064 42201.41163 44985.33566 16928.8408 14356.73009 15103.52474 14388.78678 14401.96436 16738.48683
2-Undecyl-thiazolidine-4-carboxylic acid 737.5170309 1427.533756 1223.759652 1624.878674 1405.686333 1464.076583 1506.81324 1544.086102 2348.917349 2245.643038 3019.109493 2995.313824 1100.431442 1837.04099 1425.189146 2409.643189 2279.37456 1794.732979 346.1556174 481.9280378 562.6595631 686.5540404 453.4900927 293.8520729
Nitroblue tetrazolium chloride 2770.826951 2826.366794 2745.650374 3275.168492 3249.660388 2811.690591 10589.48579 3048.123685 5928.312629 4826.111958 4816.457582 7062.667401 10.61337909 46.10889138 109.4360518 149.059536 78.53870208 453.2542126 45.58733529 137.9295705 55.39138842 7.642362135 135.9175062 177.2199156
Bulbocapnine 8356.042906 8391.827799 9499.805071 9405.736647 9003.685842 8943.539626 28956.11289 24617.43206 33250.66269 29493.11156 29778.061 26157.94384 4795.236888 3118.996668 4944.229356 1956.276435 4443.870977 5364.429829 24030.67058 13998.82956 15123.52997 14989.91411 13443.31917 15766.3548
Lucidinprimeveroside 681.7555342 380.8479124 757.7644496 417.5311003 704.962262 516.7942739 118.7229571 449.3968122 224.5630703 201.6469879 360.9431067 74.99037188 22.91744475 124.8292217 159.3087267 15.53307004 121.6425357 195.9353683 101.4498112 90.9640812 95.67059642 17.49321093 49.0898109 67.48585427
1,4-diphenyl-1H-1,2,3-triazol-5-amine 12199.04604 15236.33255 10778.16323 10340.87114 13338.12563 10790.48541 47710.48576 46950.12177 49075.11814 43550.34854 50061.91186 51894.56005 3563.588872 3056.778482 4172.082637 222.5042022 1353.860025 4898.841021 1119.681414 1056.01506 1227.080827 865.4526699 1822.876788 1827.510925
Taurohyodeoxycholic acid 621.8060158 473.7261055 582.1447932 451.8068612 598.465705 16.77259403 1667.312484 1196.335188 2485.32638 1626.343034 1581.618097 1493.808783 8154.037745 9309.374305 8079.054357 9043.697859 8956.033598 9633.749091 4567.896365 3720.647155 4471.395398 4696.800593 4286.391831 5158.275156
Sakuranetin 584.4638433 779.1633212 809.8914735 775.9559709 963.1200875 597.1346234 3768.988973 4246.685387 4574.339706 5290.526273 5618.118992 3117.811706 804.1184521 627.9395192 391.8497833 750.8106706 473.7096029 806.3485181 113.4143646 172.1634756 515.9003116 47.25660241 121.1994577 56.7081331
Prazepam 157613.3702 171647.3306 189681.6823 184246.1189 175463.0476 179511.7825 239395.9028 240642.6872 218136.4239 238433.1939 230819.5249 237142.0897 23877.91158 13862.32586 18731.02169 13704.42495 19355.30839 16689.61064 1010.571767 8045.569695 4632.528234 7324.507935 7989.968658 743.7465824
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol 65.40797298 99.40303736 65.69469414 125.0783149 280.438072 60.53144462 240.9769637 343.3911553 154.4309167 141.8448697 233.2663628 60.24491398 4719.526031 4216.362965 5812.58026 4369.224762 5009.481033 2480.723467 2251.997909 2763.371867 4443.040395 2929.765075 3861.068527 3189.522178
Secoisolariciresinol 1706894.672 1746204.08 1784004.144 1945480.48 1674328.214 1749886.522 681064.3936 681880.6118 630898.6502 645218.7504 760794.4773 707511.9808 411436.5024 404106.6134 375860.145 408987.4026 410693.7273 410225.3315 58799.44431 53780.30193 59561.70565 57973.15275 56287.22878 61379.53691
Genipin 1-gentiobioside 18701.09376 20635.82261 35068.46565 37411.6061 20123.67309 18276.57696 14676.88669 16451.58599 16237.18323 15616.12828 16008.68583 16006.30534 36110.2947 39337.56635 41460.61297 48094.00997 30651.73335 32943.3595 43879.54139 37017.74022 46089.86471 40315.28875 35191.8685 42595.64526
S-(Methyl)glutathione 58006.64374 59252.95435 62014.17641 60453.23763 55882.28281 57559.18025 127942.3876 133232.9738 114638.4913 112798.5398 157721.8825 117930.9217 31043.33751 38098.15295 30008.93219 37751.77902 36768.69985 35925.38887 51424.32844 48040.1246 51981.32567 57744.91463 49098.13026 58383.63063
Cyclopassifloside V 52.14013232 222.0795221 8214.932987 206.6545203 6064.945621 8854.302268 332.7348623 71.06585286 586.483837 325.9778141 3917.301235 3182.010667 110877.9323 113496.8452 99147.58127 109065.8015 105711.0571 100184.6977 68713.11725 66581.29634 73135.85727 70143.99347 73815.42389 71433.83881
Anhydrobrazilic acid 16157.25901 14643.36652 14461.77706 14281.19984 14733.64616 14341.48995 30740.72211 33345.71883 32447.90725 31022.19997 30607.37038 30330.86668 74869.49867 85348.03835 71497.49495 80559.82385 71805.13076 72876.57711 36128.72562 35185.11578 35696.65517 33352.18397 36421.8635 33794.66815
(+)-Eudesmin 9318.267836 9625.22145 9056.936694 10718.62193 8969.075035 8660.183474 3321.616194 3284.485719 3127.376845 3260.202322 3698.739397 3857.561717 1891.409928 1833.521753 1881.614204 1982.575261 1851.454097 1906.269451 723.6834817 91.37444699 45.08522232 326.781016 271.7153505 95.41775564
7-Hydroxy-2',4',5'-trimethoxyisoflavone 2544.32135 2511.909208 3076.383665 2419.075474 2723.354947 2934.51089 1933.169038 1974.12129 1245.22777 1506.3101 1624.841896 1309.47776 1582.886319 943.7932502 1707.014935 1667.280836 1344.744489 882.5033747 216.6209386 256.044435 363.116798 409.1735056 488.6659795 258.0173754
Betanidin 5-[E-feruloyl-(->5)-apiosyl-(1->2)-glucoside] 1482.077651 18.99444028 172.5275584 272.9228104 562.8383519 146.420042 1735.644823 1741.618285 1616.400708 1752.888232 1547.183986 1665.651123 29483.61203 43083.00989 37852.87476 28625.3206 27641.68415 26556.18676 67613.48176 65480.11563 66985.79553 68896.68224 66722.06536 91214.39729
Petromyzonol 7211.762474 5108.201624 5584.627956 5588.052655 3397.303626 5369.074562 5800.333218 5015.248462 4675.31571 6529.992829 6091.948284 5326.329699 266.9689472 351.3325439 121.5405437 104.1135199 219.1953673 205.7837712 155.7949147 282.4438048 258.1134313 9.014131007 42.8172148 312.8431851
Pectolinarin 33.68197026 50600.19654 51127.4284 52717.54733 50467.60446 51221.21142 55933.61594 56161.39338 54096.06159 55005.56527 58576.07506 56327.07481 46550.97789 44727.62384 211832.5872 49778.98724 48890.11896 42326.78698 3214.369004 29022.20504 25993.57539 28260.317 19123.03266 31313.18794
Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 1366.587305 1592.912519 1303.675842 1726.412755 48.11201281 1746.429179 730.8273451 83.24163837 555.3215296 788.6642393 816.4718882 529.890544 28651.50574 36110.01859 27226.52654 28961.97804 28025.10013 55929.61849 23955.29558 21613.10221 24682.60638 21796.22662 22009.69095 24619.84011
Avocadyne 4-acetate 32047.81955 31135.68704 28512.6521 31550.92463 29645.96534 29637.02838 21464.80153 24162.32352 24209.32193 21729.11751 24804.01034 22204.73876 15906.31888 15027.28721 15860.16664 15808.20104 15290.92161 15028.30566 12709.43949 13415.4813 13161.71314 6697.315878 12050.29792 12571.28666
Adrenic acid 15091.29471 25595.43983 14452.64416 16806.72781 13001.73493 13785.38128 22267.99741 21016.91184 26280.15919 29623.5669 18185.76482 70550.42291 21978.65259 25119.04422 20570.88551 17657.77534 38948.35452 22038.00735 27457.73482 17848.85954 30245.22693 33867.12451 20231.4986 27909.91641
Docosatrienoic acid 204.7971363 17.59368661 34.2341666 105.7623729 16.76783704 103.0199192 382.8847739 264.458764 98.60760359 9.62053752 271.219699 24.1888469 7084.765742 6598.295766 6752.065352 6846.124902 6992.652008 6472.975592 5902.53965 5036.222453 5653.098329 5761.972459 5856.335848 5405.084395
Lithospermic acid 5450.305146 5064.891605 5196.317891 4921.685217 5098.745288 4956.125251 3157.975365 3743.639622 3444.259054 2857.584607 3139.614959 2250.365384 183.1120577 93.62730018 133.82643 35.24532707 141.124749 128.6442735 101.3843911 11.21442329 987.1228723 954.5714566 205.8800633 75.61719415
Heraclenin 29255.47899 35003.07071 35668.28171 20715.94425 32283.50051 33374.85312 26025.08369 33555.8752 37107.92972 39398.39877 40493.65785 38088.81852 5374.840909 4109.776198 4339.384492 4118.006212 3122.474189 3837.316549 1700.318652 3062.907347 2705.123895 2320.141112 3520.891166 2330.703412
Nordihydrocapsaicin 6287.962267 3427.839035 2843.454935 4293.792425 2555.813582 3201.543281 688.1950803 4600.319058 6349.43241 5555.054195 1998.453535 3750.726726 1772.233757 224.9939093 2352.883049 2564.561817 5496.65074 1926.807674 3077.706141 1283.324415 2885.354593 2259.119428 2061.876342 2197.333604
Scriptaid 295118.2853 335095.0547 344355.4326 290499.7018 277475.9165 292179.8542 255889.8052 258497.1789 239948.459 263137.5474 315292.7759 267943.1684 2878.595703 2962.756137 2004.743862 2554.286671 2702.34286 2448.585067 7076.355785 7378.402091 7680.163468 6916.29001 7899.751381 7471.676019
Gln-Asp 5628.005611 5702.522396 8353.15045 5577.157711 5796.513673 5281.155543 58726.13138 62314.40824 58273.35207 54150.39147 57438.93105 53771.88377 7721.024649 11861.7502 10323.17513 10411.43462 10714.79254 9784.229458 991.2924532 1098.726029 40.96576508 82.08008684 1440.643817 918.4887522
Arginine, ethyl ester 13705.79788 14914.99786 13918.95418 15351.4242 13064.33648 13987.51781 12067.83856 11877.41123 11465.73998 11125.73845 12489.43955 11371.90167 496.0040802 238.3962706 131.7041803 106.5718548 396.6828265 430.3960921 843.1520471 738.7534245 1232.177311 666.0139646 3115.717958 1543.846044
Cinoxacin 22971.58187 35778.13866 43992.38928 32715.65818 38985.82082 43355.85422 84794.33837 83870.44633 106141.6901 74330.12324 99283.35704 110109.9843 67370.69192 54964.84601 59430.72182 59487.34331 57521.05416 57461.28602 877.4231783 8522.791591 847.2689249 1341.591036 644.4337649 9219.229749
4-Fumarylacetoacetic acid 664.0517793 1015.316013 810.6513225 607.9696523 196.4420448 316.4650634 3704.116569 4260.528911 2172.240139 3412.046749 3504.824531 2321.032456 962.9028983 855.8075175 574.0570575 252.9674314 942.5726756 370.861401 94.55091436 127.0718576 74.28970641 235.0898422 89.55873454 79.50185465
4-(Sulfanylmethyl)benzamide 34321.55915 44024.17491 73799.27036 38851.8186 46251.98901 48643.64939 57972.58936 49722.65878 49648.64288 49837.48737 61655.18542 49705.25204 41277.74082 48751.17859 43813.71661 64063.17697 51295.1772 68243.12676 42656.10877 45883.53669 32293.42283 42964.45491 36138.39106 74577.227
2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone 69529.91105 75790.36784 76330.66617 72726.39322 74616.71959 74986.50106 86966.24588 81258.42626 78527.74261 76715.94164 74585.57736 77178.41231 5309.38872 9638.944759 5967.75793 8861.395391 7712.821122 42.68577229 1826.788936 4296.270897 3104.781039 621.8411055 1445.459255 125.2670003
gibberellin A25 12429.08787 12613.7126 12293.90321 13785.9357 12719.93578 12026.35273 6631.368251 6831.18286 6335.788632 6405.174741 7546.434151 6573.817088 4086.626725 4428.804808 3442.192963 4026.712897 4135.626541 4400.041822 197.7533419 634.3023893 766.364093 1025.606716 707.3063762 909.2575528
Malvidin 3-arabinoside 43138.95498 12077.10094 29213.44377 18624.86912 11684.76535 36572.2223 427442.1349 436601.8743 416127.3161 415123.3598 465641.2043 463521.3694 1731379.717 1657029.929 1796518.608 61647.03365 1654406.829 1618132.197 197708.3704 7502.904718 27326.78168 64802.94629 50404.7956 17625.72062
Hexadecasphinganine 23430.17425 25032.10351 25419.69458 23265.09179 30929.87737 22873.05955 10449.8957 9873.487274 10762.21998 11266.36607 10065.06433 12958.32359 10443.01278 14228.03962 11240.10637 9185.87417 8490.829794 10175.16523 58260.27866 54772.74825 56462.74897 54976.69328 56500.86946 57183.42992
4H-1-Benzopyran-4-one, 2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy- 181229.9786 197191.7111 176106.6613 188712.4633 175321.1039 165937.5727 133673.1669 127627.5606 119665.2015 117025.8384 133815.7896 126562.1965 2824145.201 2893858.846 2708438.659 2770405.369 2553394.506 2618951.672 3220999.394 3158548.341 3380923.258 3203693.983 3175611.56 3296917.149
Sorafenib 3618.865975 3520.210675 4797.593571 5216.978495 4523.442451 3653.752749 18819.03189 18856.31471 20259.21603 21204.34642 23138.11361 22709.62525 83.02654548 287.4083974 362.5250815 754.7365154 400.6600781 987.3025387 474.369323 490.6444741 83.20056715 25.26324507 421.9480739 612.7444976
Bioresmethrin 696.8788718 1884.272561 837.7242842 563.4021019 156.5341128 143.0661046 224.2020629 77.71799728 208.5783826 1322.122861 2095.66572 257.4884217 13052.28392 13786.57414 14040.66267 15306.81181 13296.89715 13341.79139 25455.83955 22570.90164 25026.85831 2504.185627 24877.74885 2066.177117
Alloxanthin 11.91624177 92.48023228 73.75971533 79.33381893 58.73934951 121.4294598 33.87077996 11.59742582 49.52575213 19.16972574 143.3282966 84.81589547 1588.400171 2431.507653 1246.41399 671.6553431 1680.384974 1063.428481 4594.656367 5791.911495 5153.31026 8093.646361 5394.383204 5213.291566
Aloin 884577.7169 933457.8684 909446.5189 920274.492 842863.8486 943316.2224 1294148.917 1343707.322 1239024.325 1202116.593 1215489.383 1128734.86 2641.724242 1335.581599 2416.794699 3419.124196 3183.128683 82332.67122 2631.678759 24941.43746 1952.248578 1443.93803 2420.392889 887.1365903
Reticulataxanthin 75.91577639 55.96475254 87.12313139 17.43051433 55.06430375 47.52032035 43.61200895 39.49398788 27.04610596 61.06762436 94.50964188 96.42600129 346.8883235 170.8120272 266.7877761 250.2220436 340.4599062 67.66929693 1267.242884 1137.2702 1315.328678 1342.331693 1151.724674 1325.440025
Acetylacrylic Acid Methyl Ester 90133.2377 91182.53408 90377.0707 96578.06232 92179.25303 83819.47824 102359.806 103646.9337 106150.9627 99243.79264 108291.399 102466.943 12876.00834 30734.41841 3173.165805 32238.94735 9861.745965 12053.65923 2013.97285 2339.210764 1478.603664 2604.302158 3926.519012 706.8998678
2-(((R)-2,3-Dihydroxypropyl)phosphoryloxy)-N,N,N-trimethylethanaminium 31496.25175 31897.33494 33851.81712 30707.09228 30181.9536 31334.92773 11210.95191 10887.40652 9620.888065 11302.79173 11250.28162 10313.83638 62.49637017 103.8208838 464.1419805 100.0548078 674.9132622 721.3524241 100.7666783 91.81123477 371.7420984 578.9836296 377.7176235 185.2472711
Tyrosyl-Glutamine 5481.383375 7445.437623 5512.874801 7851.9442 6115.699818 5040.147375 7596.02011 8922.548433 8843.69032 7136.823823 11337.7174 7771.222594 8345.593898 10613.44002 9842.225784 7769.771952 9295.564943 5678.536276 3102.865298 2470.321843 4726.312787 4472.465386 4359.336932 3935.28744
Cybutryne 488.8580446 698.262854 632.7592094 317.5963396 388.80363 1078.399332 1286.282278 44.37456083 1104.817119 593.246789 764.4089719 903.0219176 26008.99078 24064.92614 25481.13518 26753.40819 23698.20641 23531.58589 48869.42231 45390.53301 48337.10344 46507.82981 51666.19932 47960.54561
9-Hydroxy-2-nitrofluorene 5033.47077 4485.894414 3276.162615 2925.873544 4145.586945 4808.974966 1288.356692 1723.460076 2047.955741 1703.190819 2068.021762 2568.178061 14.27674539 170.1282902 146.4661355 161.5331412 134.0810109 6.155077948 103.997387 49.10206775 137.0198502 134.2758049 61.51523488 33.61885784
4-Hydroxyphenylacetylglycine 910216.3949 951550.9767 854129.3232 878324.7251 853932.074 817229.4586 736049.7138 725267.1591 312680.4764 739879.8528 742857.8207 292256.58 328329.6383 254885.2272 305520.7219 253875.4759 338297.5314 240720.9082 220728.3323 216686.0716 206318.4931 213987.9953 137706.9878 227694.2949
4-Hydroxyphenyl 4-hydroxybenzoate 8296.95118 7482.468601 8798.869506 5309.896417 8361.300311 7959.132821 4641.68743 6829.152184 7026.286726 5860.42948 7562.14621 517.1100946 561.1310411 536.0393492 9.807815803 156.0012973 51.89646481 793.6043816 51.27865314 68.11442008 96.14804071 277.8100017 25.716493 81.70665543
Phenylacetylglutamine 29938.03982 15339.86207 30074.86036 45024.62051 24703.31961 15633.29628 29412.67439 16356.30317 13291.27758 16532.13947 15319.73928 14432.44627 3616.978286 144.6136271 826.022106 181.2377053 130.1378947 292.8694459 126.4365727 323.4992724 469.7305966 99.81159431 111.870495 29.72878142
N-[2-chloro-5-(trifluoromethyl)phenyl]-3,4,5-trimethoxybenzamide 8597.936778 6019.990911 10528.28888 17567.79755 16754.93206 16115.9318 13251.80386 15121.05072 8856.898646 32886.75297 26251.59291 25551.12034 1387.827325 3198.301942 4502.634079 487.0671593 2296.156962 1645.515074 720.8340533 1082.152555 1200.429232 3854.888163 986.1360259 3480.795633
4H-1-Benzopyran-4-one, 5,8-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)- 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 1069.609804 1268.573917 562.3021563 665.0715525 750.0269185 361.7072333 6186.4788 3905.914272 3576.164856 2341.755101 3946.32149 4513.407584
Lamiide 2578.998111 5510.185893 118.0218427 2193.933378 2095.96999 2488.30593 244.0656464 1213.052977 417.9102968 1107.31565 459.9233252 371.3298057 443.6058471 1470.594225 498.5406637 717.2470721 427.0521093 375.3555472 527.2611448 505.749229 392.0841947 568.6015698 494.6047541 391.9232335
6-Monoacetylmorphine 21636.68981 22983.50477 31947.52428 22289.09279 22930.59009 21087.79147 30749.08108 39155.90439 30683.43431 31478.24487 46954.23828 32496.43072 1891.153699 1781.821289 1351.442552 78.847532 1817.174824 24.3870893 463.1564418 389.8483682 740.5363846 60.77836388 886.5567018 88.97776279
Santin 6386.794267 15838.56875 9806.103333 7125.982774 9991.493674 30139.47947 6898.159085 15739.06472 13942.06336 9576.853124 10958.43186 10847.34983 23607.07969 11306.79117 18242.91488 4369.867927 13064.05458 22209.33227 7586.55511 7387.59112 8297.268656 3030.659409 12766.59645 2091.886185
Leucoside 151861.0408 162626.1554 173749.0551 178445.3601 156285.3396 167644.8378 172867.281 165395.7779 149217.877 173552.8928 192707.0624 166040.1405 728.4416533 9326.664256 94.18422779 535.9972443 9481.202058 10575.27822 3497.368939 691.1971785 4727.727893 835.050352 2756.235661 3592.10348
N-linoleoylglycine 115116.6032 56753.11352 118447.3004 63949.90818 56004.74661 95359.36346 80512.3621 102777.8574 98159.08721 109123.5796 36267.59831 73910.23992 94184.19603 129769.2576 88336.0087 93929.24183 155363.9645 104723.2906 104630.0547 58527.17066 95063.90963 160739.5399 65795.63257 110973.8816
Tilorone hydrochloride 883.9918378 1069.033965 25.04722024 260.3353956 791.7719117 524.7910743 888.154777 45.23880202 13.80175088 1101.410981 58.21729756 35.271113 17763.62543 15480.71532 19857.22745 17856.72098 16792.23475 17140.64559 17259.89375 16714.59614 17589.36491 17763.39036 17138.58975 17648.56666
Cassiamin C 777210.924 748879.6866 714705.5126 728928.328 737057.3868 709094.5734 3806121.872 3632191.446 3656307.151 3807113.724 3850927.291 3801515.84 46936.47737 44201.99002 43498.42717 12293.24383 39249.54037 39566.25542 3403.063967 2043.576457 2624.245059 348.8838159 5348.50954 5831.818061
Monomethyl fumarate 418096.6631 423726.598 422983.2265 425718.943 404686.3795 407019.3076 388413.577 393182.5605 371377.2004 393825.9548 400944.2579 381698.7606 761.5697866 1768.776211 2495.353868 566.1540181 495.6721171 7111.612105 826.7873992 560.6565278 707.758156 220.3726639 395.6130385 374.0079924
1-Aminocyclohexanoic acid 35.05540148 278.0379555 372.761791 421.0821894 484.0769669 915.0230392 639.7817957 349.719904 467.1711827 477.3846746 1111.535583 551.3089796 41945.94348 37109.66356 31122.62462 39348.09281 33086.58884 35840.37436 29060.95238 25497.57546 26973.417 26605.88977 23661.51936 29469.90942
Baccatin III 359.1726326 51.5571593 44.6475537 183.9064445 121.7176853 273.9985958 596.7893738 673.301788 78.26655526 568.8471782 498.5687972 134.7408314 5309.711025 5683.118365 5695.447752 6428.570863 7333.22647 6251.623984 16284.90954 15246.50081 18421.93449 17456.63486 17065.51549 16149.42066
Ticagrelor 41401.76339 62426.05066 63212.34896 31277.92718 63310.63124 63420.00124 39772.93721 42082.97372 43061.07461 46438.33361 39779.4277 37342.57164 23.00937265 32.14836587 2504.33098 6888.230429 128.0317372 2793.567617 320.8116599 258.4250534 10.34151569 228.4114305 323.9561254 203.9063548
(5-amino-1H-1,2,4-triazol-3-yl)methanol 379982.4037 470629.0238 414409.2091 391621.2954 385031.379 370234.1859 246520.8755 235442.5181 252582.9302 229502.4788 257959.2051 232174.3596 34009.84488 33135.56572 31988.92874 38115.65051 31841.31429 33257.24686 190.177749 1953.69508 1571.097316 2078.885976 806.92988 1669.516204
12-Methyltridecanoic acid 14868.31493 16754.58351 18971.39918 18363.86963 21353.59729 16457.60761 19623.28507 17764.55926 15537.14212 17657.86905 21401.1816 21760.45452 21073.88334 21434.05213 23466.13601 18717.87892 15059.55456 22484.17126 16789.6455 18247.42527 24123.52208 19089.72856 18765.23003 23313.2389
Polydatin 1569.563252 1445.885004 823.8016724 1248.063497 1326.387635 1443.596802 4575.976251 4061.722256 3204.091922 3659.331445 877.3428308 1048.803627 42777.88668 38671.23803 42462.32185 44721.50872 40842.15502 42225.13459 3098.983997 10803.24288 11806.34357 9488.396389 11582.7906 10010.63847
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one 921122.2543 970465.5404 945924.5085 1026099.946 944212.4925 948260.6081 299751.6063 308531.4223 270800.9908 293125.4521 337729.6759 289556.0441 396001.5268 396868.1483 372207.9669 391854.2835 384089.3397 380295.884 84501.61916 79151.56268 81916.50617 81491.19191 79035.76262 85263.46677
Coutaric acid 523986.5958 515401.3926 528827.5175 532446.3748 510553.6684 519889.3379 493746.8821 491828.3524 461235.7007 486175.8597 498925.1276 475776.0302 1531.972448 542.7587418 8354.574168 1336.284623 5126.015878 2457.997641 13640.90194 10682.94204 9471.403652 9341.503839 15346.85342 11343.03548
4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate 578.0251689 1174.269041 1002.002676 1469.961877 1825.876805 2344.858005 1836.502386 2610.981603 2899.712445 2643.756577 3651.927989 3739.047575 8.771264253 262.1610158 155.217657 2.728840392 245.2866184 49.8016546 42.8817636 11.11028513 6.761206463 39.47061989 161.5276411 8.186550048
[8]-Paradol 12776.6231 12596.61643 11450.55395 13312.45528 12499.88793 11643.14738 13699.3385 14174.86251 15511.18019 12883.38844 14353.6352 12442.22328 13213.20346 13548.97466 13960.62227 12195.90693 12683.22952 11387.69641 12540.48096 13112.8239 14022.53304 13697.02973 14280.66158 14836.61921
Lariciresinol 32731.2401 30258.75647 26529.58908 32492.1593 28630.0384 30632.43779 9572.056767 15345.14995 9729.308717 8688.000102 5332.299755 8139.624614 7317.809095 10422.148 6735.022353 13010.86258 8642.824429 12205.18217 20470.78563 21393.2071 13390.97363 23673.55344 18189.77389 23322.97869
Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 7-chloro-4,6-dimethoxy-6'-methyl-2'-(methylthio)- 12961.29134 7574.334688 9474.211393 11741.64662 8154.426175 10234.61004 4164.05734 1714.733999 6320.76485 3094.873555 7697.988676 4435.969546 73.03925785 1532.394425 741.1583333 531.6298559 325.6206216 781.5256545 625.6390298 456.3908676 394.8230343 507.3704917 483.5227055 870.4743426
1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 3304.961351 437.29784 1865.45677 1323.825597 1406.656139 2163.523806 324.6362723 497.8287357 1802.426936 1660.127819 2204.916623 147.3681178 16640.83033 18241.52277 12351.60475 4554.155355 885.1765967 219.2314591 704.7896489 26.77991535 1703.157706 1165.321475 38168.08885 3071.914403
Glutamylglutamine 86871.46273 91708.10015 91871.05431 95454.1917 85371.89993 92045.37001 26836.16661 27275.56266 25406.08812 25689.2824 28524.72725 25716.10019 7987.424957 9101.611204 8125.826601 8728.768162 7712.064907 8356.711717 2337.472516 2325.910283 1409.117554 2441.170014 2236.017386 1261.902404
Paucin 977.5264061 875.5397293 914.3114901 1353.384522 1025.1884 703.136435 316.7783928 514.2197486 404.7314352 560.8120737 368.5027113 337.3830282 266.173004 285.916738 86.83518297 122.8055699 187.3207893 265.7441628 29.48870992 54.7712512 47.54696331 96.62212307 57.5610754 44.55511133
1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine 127.6588768 371.7874479 30.67415818 17.74297255 34.58345271 149.3112943 149.6638443 488.5807205 74.06400845 382.5080864 415.0529033 173.5170783 632.1350859 10054.28786 6027.679137 10920.60364 8512.493019 8000.327944 12182.17468 9829.366386 6215.831476 9552.110977 7263.10368 11527.25863
Deoxyloganin 126157.4464 149297.3903 143716.4525 157074.1339 142837.3763 129714.271 83172.34131 73504.4283 78378.94638 80828.8431 81329.5472 66310.42091 63342.83234 64045.25197 63421.49879 63583.43786 61462.2803 61965.41528 30127.40577 26699.08877 29115.89683 25884.57384 27812.13408 30248.84829
Nonoxynol-9 183.1401884 16.0679457 11.88949084 9.251271743 1183.299779 10.27920533 4.659900557 13.63343064 16.36211783 2375.802571 21.20943667 1658.005178 4747.14504 17217.15658 5054.41714 5368.667695 5220.288907 5376.877101 31079.2131 9315.045967 16943.75684 17799.89898 8547.251561 8906.391062
MG(18:2/0:0/0:0) 44604.09864 47806.51836 49526.18142 48368.38926 49309.07354 51012.45644 27918.75306 27635.60135 25811.62964 26773.90388 26980.99845 23874.06145 41136.3072 40373.16915 40520.54996 36676.50053 43067.98061 40981.84799 47512.12798 44004.63901 49763.64936 48108.80601 44175.3505 47816.70169
Gln-Gly 4000.513081 5414.189796 7929.311492 3518.385647 4485.678227 7069.731713 3769.209365 826.9586297 2871.494536 4053.68863 4837.488006 1150.536639 9427.637497 9929.938107 9575.49764 9671.493511 7916.970773 10850.26693 1036.559086 16614.03646 17491.26963 16661.71816 17206.04683 18007.89566
Ile-Leu 25413.89481 28429.02636 25370.5779 31287.51091 23757.34726 32307.17514 33557.34468 34226.28618 30225.82895 27046.73747 27838.17043 25717.43163 6463.677346 6902.234558 12601.61386 8799.226351 16504.86716 10224.86506 7256.63814 5912.181683 5815.544045 11433.36446 10851.9263 10035.25109
Z-Gly-Pro-Leu-Gly-Pro 4332.847311 4894.657592 4061.434394 5054.672681 4185.12718 4722.303329 5908.987914 4667.884417 3848.934844 4388.781769 5524.989046 5503.229371 6099.149025 6723.065551 6516.937751 6681.048694 5604.584718 5690.380133 5344.862805 4812.67123 4899.828028 5798.46786 4751.425133 4832.87673
Oil Orange ss 651563.6373 666337.4371 683306.3953 865423.4075 666677.142 784251.2996 688194.4257 722978.9944 693456.3809 684176.1662 750677.4635 664636.5324 152.0729019 42145.24004 44254.24647 1834.795612 1492.836723 45.56089648 972.1715897 865.9605909 207.7588849 575.3853036 186.5979183 669.5479556
15-keto-prostaglandin E2 45.90129643 180.2025397 54.5739645 138.2392478 28.87342701 104.4238023 56.63640846 57.19167616 242.3502231 80.69785166 116.9751218 21.78739862 2713.59754 2000.784115 2848.368607 2559.759917 1922.212839 2865.814934 1977.151532 2114.02606 2052.131643 1752.655841 1330.961526 1425.910767
12,13-DiHOME 18505.8608 18846.71042 19594.76472 19257.02218 19694.96844 19424.6912 19149.19099 18857.85742 21797.02253 18639.38525 18882.59792 20091.02886 69598.98498 77119.05788 63982.24695 69852.55728 74878.87318 68367.48179 41165.78578 38945.59971 47041.52328 41330.30157 43026.78118 46001.65115
Cinepazide maleate 1633.100724 3538.511716 1587.84721 3851.760211 1921.055318 1483.454199 441.0294469 370.5187922 490.7953804 783.3785201 381.7776986 263.202351 377.4948074 196.6239085 7.415074546 382.2040267 261.9615602 209.6657812 1.893489195 5.409978986 127.5658723 161.1924907 1.733968465 119.2994008
N-Ethylammelide 1425.532346 1690.252047 1069.105046 1649.981562 1846.830263 1101.711645 1593.918144 692.2621367 893.4763751 1234.140828 1122.317807 688.9429189 10398.74285 10477.04817 10541.78896 11491.26237 10448.8244 9052.947673 18855.9072 16348.86465 18878.48582 17794.3891 17628.70594 19332.31225
2-(1-methyl-1H-imidazol-4-yl)acetic acid 20648.78795 19736.44054 19537.05139 19153.53997 20312.62637 20954.79084 9089.288037 10169.48574 9532.49295 9935.861013 8145.533013 11083.67836 51362.48609 52069.58673 6509.773532 62178.48068 21489.17797 26207.44427 21835.33495 22577.16678 16455.51414 23129.19924 24245.19677 20533.62368
Canthiumine 120.2691529 75.22725338 97.68836787 151.644113 212.0162929 109.2168694 1623.980594 1818.383601 1553.682488 146.7480889 36.36626004 78.20376855 37817.81881 17228.83721 15487.56447 17833.45064 16835.87962 16092.51629 18389.11465 18268.47686 18078.89631 16400.18983 16522.8789 40824.5539
Sodium (2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl phosphate 13294.8297 15910.58076 16142.28534 14677.27586 15958.206 13970.17842 12325.98595 12170.22303 7651.697761 11634.04992 13476.74745 11158.10135 6540.82614 5738.306226 5140.569385 5710.929798 5090.602111 4923.310398 27.17410837 92.71635118 59.6954051 83.06089543 1001.225097 68.19192178
5-Methoxysalicylic acid 649.8701169 687.0060649 848.4001557 669.7243962 1158.38169 740.4882776 362.9365161 792.1424559 1256.72029 1021.965895 840.1127796 1132.850324 5220.608826 4705.368618 2932.113877 4355.208599 2882.115488 3278.492581 8084.948707 7934.598879 5539.086464 8439.108863 5623.462891 8073.529198
6beta,7beta-Dihydroxykaurenoic acid 76.77879817 301.6710842 80.01749291 413.4151375 84.94698249 46.64493102 176.8372706 246.5367629 65.48032771 125.5154928 208.9665364 84.13047118 11206.49914 11827.71103 10402.84743 11161.07115 10916.78901 11103.94557 7772.782888 7733.757656 9067.465522 7832.337016 8485.65344 8558.694536
9-(2,3-Dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one 50446.18075 47920.08013 49334.13641 51963.08106 49176.34953 47726.6899 102633.3967 107576.3555 99567.66402 101864.156 117307.489 105416.0584 52.10941485 54.03916108 241.5687123 2321.290989 2442.760045 2199.159752 1756.384632 168.3909048 2013.582753 2296.57023 2725.948918 2724.152166
4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 83.3281158 2465.528239 145.1740309 3245.241782 2326.494576 2338.096488 5387.941263 3625.15985 3000.357931 130.2604179 155.9857035 4332.881069 159241.168 160481.7695 160531.3523 204458.9506 167073.0814 162222.5288 68671.0812 95998.48558 75196.86323 63046.25357 65423.83972 70278.05992
Archangelicin 52377.52433 55643.54587 58427.43813 57685.9293 57537.81831 55515.05975 66827.10862 64426.14505 59345.67409 59792.39383 61797.27338 62076.92919 1527.138795 1307.643923 369.0642092 592.2845789 710.3679635 233.3786308 156.7554958 212.6851104 535.8526517 401.2487982 489.8289275 1066.631835
Z-L-Phe chloromethyl ketone 99.3144479 10010.13571 50.81239251 249.4413499 199.9516183 266.5996752 7258.210407 8271.582822 6461.846453 50.15277389 163.4920068 7785.834215 99432.95609 92888.85666 99478.9143 96317.97101 96314.53935 89029.65398 125107.9443 119550.484 127093.5527 112406.362 119411.9643 114324.2811
2-(2-Diethylaminoethyl)pyridine 1161.680745 1958.5566 1960.797371 2077.113033 1745.721396 2239.599621 1403.719275 2727.417981 2489.055358 1875.058172 2355.812908 1491.236207 1394.340912 1182.332526 2517.032266 1444.547818 1784.489979 1992.639937 2700.996904 1232.650326 1549.634929 1115.551403 1741.711396 1471.998752
Histidylglycine 9827.44881 4689.567046 4966.818531 14663.48383 8022.697876 1292.591638 128257.1738 121168.385 111707.184 114965.0063 118126.0339 131515.8186 35533.02229 45738.28726 35714.2892 49515.29236 42366.78555 43377.07391 1159.556034 1686.972312 296.8679215 1369.929453 1966.346597 764.2091715
5-Aminoimidazole ribonucleotide 35619.08763 38821.79806 34873.28959 40268.09726 39837.29312 38911.72711 83086.93475 88781.6711 79405.04213 85452.78195 84142.29784 87968.97059 419719.2377 388103.5325 400309.0625 381376.1232 426227.8497 391185.675 150947.9672 136613.5163 148981.8694 139362.8583 135584.5229 143844.622
N-(2-formylphenyl)formamide 44822.71947 43081.78876 45915.76665 46583.78633 44784.57755 44262.82392 40634.72232 38042.93046 39660.51813 39181.13042 40869.10095 39284.84556 53465.82105 54337.98337 54038.31768 56674.24615 47991.76013 49336.25907 57401.80756 57602.84293 57864.26852 55746.39051 58785.09013 57624.88041
7-Methoxy-4-methylcoumarin 62724.77025 64489.51445 61669.91652 63515.53139 56964.42212 62192.15144 54222.77549 57359.67752 55871.12771 54141.17215 55656.0004 58401.5298 3308.9695 4476.233737 3961.240166 3547.188892 2794.83296 2795.589283 2527.131553 2416.783693 2825.889955 2717.943583 2622.194008 495.4147715
Isoferulic acid 39359.97613 38259.29183 41041.13024 37545.70471 48080.62116 38601.33061 41363.42935 44675.2323 37929.80421 37849.48661 119666.5943 48043.42773 103135.9178 103703.0905 96134.98024 97118.0907 96996.43226 98849.7353 28850.9967 22791.19012 28253.52627 32084.61433 25966.86857 32381.01853
Bruceolide 176339.8946 14244.65557 193709.9531 154835.9064 138661.8211 166146.8862 237279.0002 183957.3344 209728.3439 233991.9968 230581.0199 211603.6541 366193.6428 393715.6414 554251.9451 347419.8836 380167.1921 360305.8918 313266.3068 167311.9877 166273.5603 167238.1825 198673.9912 186584.8681
Dicyclohexyl disulfide 2086.915144 2292.461838 2382.908444 2338.036499 1822.908332 1372.038446 2630.792892 2330.50767 2760.668068 1601.007999 900.041956 2377.942603 6741.567276 5395.035716 7568.842978 7161.609625 5281.262253 5398.796816 11707.26568 11403.1614 11590.80013 10938.43211 11369.4146 12304.04306
Phellopterin 53884.2883 51389.02144 49145.31006 49900.79281 12890.13627 40008.9271 29610.22547 68206.59712 64516.73532 61784.10508 66016.57733 58046.39863 73128.07988 66772.61697 65513.13452 7534.601082 69635.76355 74804.37468 36946.22202 44680.64201 40145.58914 41066.80313 38427.40975 37670.45015
(9Z,12Z)-octadeca-9,12-dienal 65350.05344 69961.03651 71840.16277 69438.42295 67263.32472 66828.87991 40112.03205 38843.57453 39287.87292 38773.72873 40510.47699 40178.5632 37741.32185 36096.41846 38207.23096 35686.46088 34004.80882 33462.64745 24290.98776 24358.70987 26947.3943 23948.06885 23131.58104 23478.8903
Trazodone hydrochloride 16777.35838 16299.72641 14777.45378 16565.63948 15237.41549 13607.50793 25353.36279 25043.80656 23767.75364 25729.26221 27792.20691 26259.80947 1264.351272 268.7036996 1513.10234 1178.05333 277.3865858 925.8422139 1261.706436 558.0978203 204.3616425 342.878482 1423.525933 184.8023758
1,2-Ethanediol 53467.31364 57327.1211 67214.28021 58299.61538 16206.23337 62282.65155 53433.84418 99659.52167 12242.93043 4050.125456 6669.436582 121409.9577 417035.7676 388082.5931 403426.6556 431603.9468 399347.3868 144773.2974 633587.5394 610516.3736 643817.77 617120.9108 626717.9249 633925.8536
5-Acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid 14785.83969 17354.52274 16414.14671 19256.63219 18566.99694 18839.18248 13794.92199 15598.93408 14487.75902 16325.0055 18468.952 17291.60795 278.6707686 620.9560089 221.1081525 215.3349444 734.1820368 44.77819038 16.67516736 214.5337382 366.4169718 120.3415143 34.6331376 210.3279322
Braxoron 338.7980055 250.7772632 154.9161549 710.2038228 547.6901837 305.5111923 496.2695497 531.5584219 118.8160483 561.8117082 362.3866453 240.3204794 18215.92766 18716.26501 19554.23614 10161.33216 19932.25194 18177.48407 63036.83128 58881.63461 62977.96097 67113.77559 55666.9983 60008.16197
L-Octanoylcarnitine 22685.433 23386.097 23131.01936 22460.61061 21658.35872 22103.82022 20608.95055 19251.6869 20668.12068 19821.74075 24565.72717 19925.19147 46626.90174 43737.17317 45467.4143 47083.53641 41442.67916 42484.03394 45033.63124 42749.08807 46454.17543 43376.05041 41391.90203 44065.62291
4-(3,4-Dichlorophenyl)-5-(4-pyridinyl)-2-thiazolamine 2364.729595 2074.30976 2389.776531 3185.767733 2486.728061 2346.619939 1471.490304 2049.700775 2604.976402 1553.082964 1267.965718 2639.198248 139.5028838 29.82007614 95.08324904 136.8763189 33.98568306 183.4588281 51.98935091 53.78965746 222.2136242 98.33093724 58.78752281 125.8164883
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 2375.594397 1589.680647 2560.1065 1578.194166 4075.155482 1370.570792 5712.240316 2939.227695 5289.957723 5793.005298 4423.579635 9995.319514 9347.559805 11037.43495 9020.263772 7165.163637 11877.8157 10157.70971 254.6240263 178.0215353 148.2460877 325.9050544 768.3373356 553.6454633
3-(3,4,5-Trimethoxyphenyl)propanoic acid 60009.32084 46987.5934 78010.91246 46643.72692 60999.93708 75505.33298 35900.70871 38059.95024 48460.20842 38475.13608 53723.26116 46401.29164 50.63677197 136.7187085 782.7464525 46.93623713 130.4871705 2303.470439 261.431079 496.2724438 154.8095483 545.4953627 431.1671879 358.4023433
Clobetasol propionate 2755.315765 2615.039582 2339.01869 2475.079243 2581.888493 2387.02136 3573.955736 3450.935242 3701.055378 3486.573342 3415.273122 3528.048825 10.82754823 68.66935678 4.511442148 15.67719464 8.346211846 1.973767537 316.0461646 25.37693289 11.78627005 24.36199696 8.628156169 344.4566602
5-Aminopentan-1-ol 898358.3851 906938.4593 1801267.355 1695792.693 846028.0226 1686586.54 1941629.779 1103403.297 1830327.422 1859418.058 1942291.995 1900776.217 58540.13483 63772.02979 118.9367072 12.42062285 36.79147616 65598.77377 9.59770861 20009.87601 19876.17313 18404.4388 16587.35076 27.8523625
5-Hydroxyconiferaldehyde 5031.402432 4102.072017 3873.753281 3811.592228 4059.195347 3562.43089 4675.310583 4663.869997 4929.671997 4986.919017 4949.604776 4886.257581 19945.48916 19920.60374 17924.30865 17608.86077 17159.51723 17134.67794 39857.92344 35857.98083 39560.16611 39639.87691 36418.18756 38324.13254
Caffeic acid 3-glucoside 986.9092847 868.7957804 1363.557472 30.04218239 40.11332628 938.7481173 14.31053491 13.86944151 1088.395235 26.34222148 14.11454932 1041.569216 5895.929769 1443.923771 6508.781295 2758.037112 5749.463073 5766.735141 46498.53411 44834.88966 45603.20997 42514.39047 43913.80335 45240.4255
1,2-Dihydro-O-methylsterigmatocystin 930.2357222 1371.413742 946.025196 515.6058495 778.811937 894.9446823 218.5778789 186.8825336 111.4455521 57.50258715 337.2799628 119.9533765 11184.90077 12887.22334 11538.90574 13609.4896 13809.37401 13651.13986 3474.030391 2969.915385 3422.533747 3115.254423 3378.776247 3361.214135
Luteoforol 15324.44863 22140.65436 18690.44625 10557.3471 19526.16899 20494.37745 26000.01378 26781.66743 21397.17786 26183.61952 29139.58317 21633.21934 34416.48192 31483.53421 23021.2603 27859.0104 32365.20213 33400.13693 25334.87364 23632.89272 24992.39971 25315.29419 21323.78795 25450.74919
L-Allothreonine 2390.137163 687.4410131 2349.927738 1674.846116 2543.30201 2773.225106 536.6186285 600.1472342 1176.542295 1175.809648 1278.676935 272.1118818 24892.17175 24473.04634 23588.2661 24910.96436 24039.19665 23059.0423 33288.31782 30830.37165 33208.00778 37760.34254 33337.7363 34093.97154
4-Hydroxyhippuric acid 1479.126123 3286.352794 3378.307048 3535.388318 2945.405412 2936.145093 2198.320737 2999.91266 3418.731981 2131.616875 2803.031675 2663.482101 3348.71653 4437.512161 2360.724751 5190.780215 4538.528631 2615.575971 3393.061669 2388.418424 3319.144106 2519.589519 3526.461536 2260.801471
(-)-Epiafzelechin 1049.8687 1864.710193 1027.395069 467.9972153 1756.660819 1571.222531 762.9510532 1040.967353 1108.9364 503.7153164 1680.506681 357.8108491 147.6851035 36.04348899 90.49861618 88.47958283 77.04192957 252.4798946 656.3145506 194.6489934 97.05840131 43.64914428 117.4692407 417.8919139
2-(Dicyclohexylphosphino)biphenyl 7519.304934 7863.259205 8035.325729 8275.028368 7875.693027 6724.039654 11533.25722 5666.587486 4723.224448 8789.827588 10017.83635 4134.247903 14379.87485 4995.501521 8611.361744 12058.85985 11421.1218 13296.70089 7829.537496 7123.979807 6936.598687 8273.275503 7318.906675 7992.912438
Androsterone sulfate 9087.731461 9991.8543 8285.607917 10186.30083 8832.539215 9503.981247 7180.96876 7286.777785 5516.011558 6835.308742 5202.551242 6185.876652 12755.45576 12459.40568 11631.50992 12631.60701 12485.5925 13185.39411 2523.63508 2412.588754 2451.342845 2451.82617 2352.634389 2286.717897
Ile-Ala 386707.0018 399805.1826 369824.9287 418360.561 377517.0588 393766.2747 232797.6129 233171.5621 216861.2851 233787.9567 227396.1479 219691.5904 6622.680362 3176.050109 1279.29825 8313.639714 3537.014151 38037.95208 12793.42771 10889.2062 6963.672478 139.3664857 11113.88957 59.72856736
Kalkitoxin 2921.878147 4041.749471 5503.111072 5374.611538 3965.575342 3267.080453 4997.29309 4488.843153 8272.186983 3870.375688 6970.497077 10489.83535 21601.20981 48174.05534 33209.9832 33724.11941 36384.49092 37018.53116 22159.08187 19057.09234 22715.45741 23888.6537 18310.51094 17890.63988
Benzyl glycinate 2898.53688 12369.56711 2726.021013 2740.665704 2698.630686 9427.77509 4324.648965 11045.66152 16322.87768 12738.24188 13156.0548 9159.001386 8547.030752 9013.135028 31649.94098 6371.181236 14642.30115 128814.7572 9092.838312 14553.83359 15106.50944 12889.07456 11977.52355 13921.53823
Candimine 4058.501938 4534.252474 3793.674789 5571.192021 5244.518663 2932.413149 3628.323298 4187.498506 4028.551462 3124.889445 4851.956397 3545.58439 700.5050874 777.5988004 928.102141 840.0888763 331.9147407 915.2303847 87.180379 44.20975298 15.10805711 259.4676205 90.64711666 423.0994297
5'-Deoxy-5'-(Methylthio) Adenosine 55582.45707 53314.96606 51122.84218 53345.4893 50619.76686 52830.11902 75766.86575 78579.09338 67153.86715 75204.30903 75759.88197 69871.8892 680941.4605 580010.7784 673861.0379 627149.6505 621640.0936 604273.7064 569728.5818 516451.629 576704.1678 563022.0565 542931.6269 592042.6469
cis-coumarinic acid-beta-D-glucoside 11.16581915 18.99189638 142.9001168 7.826045469 23.12923322 12.16281141 186.8390754 36.28898628 150.5407982 11.56471448 164.9730651 46.65814409 1594.657649 842.7747164 1955.784345 1566.568402 2216.484803 2450.719666 13444.93703 13971.53929 14067.93081 14340.28215 13886.65474 15883.36291
S-Octylglutathione 1587.742389 1180.726781 3823.155811 3222.50757 3490.475953 2165.671317 3621.062916 4344.346602 6647.699671 4429.428244 4342.961566 6605.048624 3081.073938 1622.884411 2371.874139 1791.634324 1870.177795 3120.242001 3631.895336 3078.727186 900.4696381 2157.069921 2153.995402 1268.609011
Gly-Pro-Gly 4484.186743 5341.172565 4861.199909 7389.19682 4618.306559 3585.137236 5321.460331 4746.129402 4492.620096 5477.227894 5024.126907 4931.10816 474.565865 177.6702383 332.1300834 529.0005547 611.1591362 289.2159038 775.8005215 337.3056287 223.2564057 198.5426645 346.9901413 958.6505015
Drometrizole 113136.1438 120311.6938 121788.6471 119116.563 124263.4645 122542.0262 134398.8358 122581.6259 120809.506 123081.8251 122283.8026 123992.69 725.0175039 133.0853944 53.28682343 417.630896 42.89655314 177.7105038 144.5039032 177.1846858 653.0933153 465.2770587 382.4577391 1237.287658
Cnicine 13210.72708 14239.25613 34353.19404 13692.78883 14330.47405 13816.79877 32157.23863 9252.27859 29535.28511 25409.5699 33523.61366 12467.0729 11033.98302 9291.768684 6236.675039 8266.890055 10740.74337 7275.87737 8655.514582 6238.485797 3054.723572 6284.339683 5622.046806 4059.85659
Vidarabine 8408.131623 5727.825195 8516.611598 6872.911901 7636.081365 8084.302932 18568.49957 13740.38867 10047.2598 12445.82863 10746.58186 8712.714127 7955.89754 9795.890216 8847.724769 12589.84125 2299.807031 9022.791521 16321.26204 14587.36876 13733.64602 15137.72594 17764.70382 15862.73131
Mycophenolic acid 38948.36 38948.15384 42742.59558 42817.68114 40768.10868 41490.04895 29993.36028 29095.91964 26002.46508 27872.05961 30763.25777 27780.01122 18227.70338 18107.64508 17287.13231 18104.15864 18088.26898 18667.54991 10948.50119 9763.235051 11514.07516 11631.82477 10592.4445 11276.70589
10E,12Z-Octadecadienoic acid 54100.37695 55917.38679 59806.98437 58925.77115 56990.43659 56987.87866 44358.76319 43537.5025 42079.20611 43892.90933 48206.33269 45657.31605 29296.58291 27217.36351 28978.51457 29098.41995 28892.61602 28093.84523 22877.24243 20942.8742 21996.42237 21234.67155 21134.66166 21952.73948
Milldurone 78050.85114 76959.33379 72419.60227 83680.45642 72210.59381 76100.83154 79334.79265 86690.09662 85893.41464 69093.77757 95476.28266 98482.84762 8823.107725 8249.721108 7844.471828 34.61224662 7153.187164 9363.895908 3470.753072 6484.873553 504.1740735 533.6648702 5019.374107 4677.621484
Arginylproline 14799.71976 16313.39942 18817.55001 14618.43004 15652.81454 16018.2841 22545.8279 44796.9263 19152.32114 20220.23936 24701.75681 23857.83716 19817.56447 14855.07909 18331.81045 20321.16128 17663.50828 18343.74541 11717.09837 10365.89161 12417.31967 11616.99906 11497.94251 2892.153464
5-Methylbarbituric acid 146967.5842 145466.2025 150675.14 151070.9399 152428.2733 157190.4512 162455.1378 156092.2678 160902.2133 154677.1685 153273.2033 159013.528 6538.162377 5803.470688 2453.457964 4762.783874 5451.362657 5271.916216 8253.761871 7790.09849 7746.662306 8337.951353 9118.431116 8101.872489
3-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one 22857.51816 19640.16521 19491.13614 6308.8437 17507.95588 15248.40832 13103.92253 13969.58923 16656.13701 15292.0168 17688.69321 13995.8861 10196.59308 10870.57734 9036.244502 12831.92052 10251.87275 8492.802999 11465.88111 10499.82225 11042.24083 13056.30537 10132.49867 10655.10294
2,3',4,5'-Tetramethoxystilbene 26081.29757 27345.78103 24271.2524 25454.28952 31207.97686 26988.95268 24751.91426 26654.76425 33149.79886 26507.32026 28106.37394 31799.16239 29573.48327 27890.6281 22924.4386 26104.64581 28190.19093 20467.88739 27991.44507 26979.58161 23827.73061 24538.81244 24034.31818 28908.74168
Trp-Ala 620.3157415 954.9503333 452.1356061 871.0380381 207.2758373 368.9682784 69.36500402 69.07986323 26.73480828 93.59293267 139.1918165 59.95729542 11805.71283 10772.56731 10954.90157 10769.63324 10525.70626 11207.14593 2226.744962 941.6198424 1047.817155 651.8967894 2252.985844 1940.103419
Triazophos 51686.16245 52483.24538 56181.18097 55827.61506 50781.79103 52555.53446 47540.72034 48782.07439 44130.12256 47583.69666 49480.59492 48061.56489 2330.359825 2853.775723 1478.244698 1168.877699 1858.301616 2142.228366 1257.945285 673.9876657 564.5868208 774.8542037 443.1666317 159.1057954
6-Methoxy-2-naphthylacetic acid 1423298.326 1487020.434 1434027.435 1528991.419 1398858.014 1370767.092 1319996.779 1316159.973 1252867.423 853614.6043 1386212.837 831726.2886 136385.8449 136416.9746 167485.676 165852.9996 135885.8432 163510.375 277.6721799 140.3884 93.27769546 91100.1204 105380.9672 93864.36739
Cyclotricuspidoside C 36.30161103 1574.151966 1591.529276 1597.648202 2586.079106 1691.140216 664.2480431 1448.082567 739.1814728 1321.92107 1345.817641 1312.779673 11978.40898 19118.74472 16511.26631 16849.17944 11982.61611 17827.26966 15458.78922 21748.81535 24606.11783 16339.83727 23202.93227 25832.37183
2,4-Dihydroxypyrimidine-5-carboxylic acid 3133175.003 3222023.089 3069524.209 3133261.003 3150263.962 3086734.309 2596272.263 2814210.243 2814481.014 2975184.881 2636747.618 2766151.684 668017.8239 672686.6614 610352.6666 634281.2143 596530.8539 586623.5976 469529.3365 462722.1459 528705.3907 462511.7906 513916.8242 495326.3465
Dexamethasone sodium phosphate 119895.8645 69167.58762 76047.36951 70783.74026 69786.33518 65156.03406 96712.25386 147710.2776 124200.3603 104162.7812 80703.25603 84395.308 75.1989745 5482.756524 5552.798426 12.95096408 4081.362455 61.04389609 136.0888972 12.53322234 2067.427801 2186.737716 64.33737084 1641.791172
Fluopicolide 8371.82073 6954.90134 8839.573257 4497.558882 3769.910773 6999.849754 9179.012317 9370.744741 7151.159045 10481.68082 8705.725578 12037.06248 12983.82844 7284.511597 11616.26107 8161.037392 10226.43403 9924.688582 6823.042071 8470.543291 6133.291407 2248.686115 6930.492549 7727.403084
Glycyltryptophan 5361.153035 5224.896337 5674.084317 4692.858507 6441.637263 4709.269422 10283.62317 10308.13324 9519.722316 9898.739658 10805.19064 9517.922162 10526.20995 11047.42314 10407.53594 9932.725938 15210.15013 9963.165618 5246.962562 7418.272287 2664.166427 4393.223769 5715.487915 4270.258298
Serylproline 14848.73739 14406.548 16528.2158 6958.372762 9698.596885 15250.93169 7704.149848 7405.154 8234.827552 9815.816568 9659.168253 5211.58705 35135.50538 36780.00066 35247.24844 40715.70514 36923.60262 40968.28254 79842.74312 71202.76114 81703.60385 74420.67688 71293.83302 78153.56718
Bradykinin (1-6) 358.5244831 385.9892873 197.3399423 407.0035001 430.9412211 264.3917835 337.5358639 734.3815959 391.4089402 729.9809296 469.2268588 404.7506925 16.68354631 326.4854435 23.72340161 384.3389484 431.0739584 222.1069247 6082.435636 5188.338787 6007.349115 5303.875964 5660.310551 5295.830608
Histidinal 15362.85462 14997.88287 15495.38988 20185.89635 12810.54251 17795.88722 13866.56084 3210.857971 10256.05739 13427.93235 9124.708891 7167.067422 13492.57726 15218.3422 17283.56345 14976.01269 19203.53427 10921.83144 11325.60121 10569.17664 14074.03178 9941.969172 11973.78707 11084.12265
3-Fluoro-4-thiomorpholinoaniline 1016.383316 1235.837185 1384.023916 1176.041259 814.429956 1334.398426 1880.38342 2076.207087 1280.504678 1951.217591 2577.013184 1761.732207 3425.604393 2968.776581 2484.515926 3703.110375 3218.592572 2914.031958 1210.46104 1007.368045 1360.427698 518.4499538 1311.749777 1090.474347
4-Methyl-N-(2-methylpropyl)benzenesulfonamide 272.5342201 229.3513094 343.6580704 270.9431566 319.5076117 340.4717257 233.0450263 181.5823909 82.25078049 100.071875 272.7972805 169.3509031 10211.77765 10052.4583 9701.931984 12926.53269 9437.424655 8309.255498 5798.719041 5331.320643 5576.161813 5543.235963 5247.783089 5538.08946
Vicenin 2 11159.88798 10314.59978 11517.6036 1155.912405 8786.366492 19981.10137 13958.63138 14603.66136 11664.54343 12181.00438 11582.26893 14147.90816 1762.00718 1032.993569 2365.261909 1987.560958 1485.3233 673.0741616 14439.08448 10240.94757 16690.14123 18763.72383 16212.27563 10883.86297
Tosyl-L-lysine chloromethyl ketone 38159.77927 42662.5771 40829.24434 41185.08295 42324.94642 39814.60252 37681.84123 37603.00085 35599.198 36235.88162 37641.67361 37802.76121 1074.229806 562.4966344 622.4647347 3140.115833 5757.770448 170.2669858 3516.034397 3528.091517 90.15738037 61.94689731 115.459266 212.5969802
L-Palmitoylcarnitine 912.2629593 3043.601435 682.8173523 3197.218253 595.7905431 737.3826979 4212.211989 4134.346298 4247.856699 4784.791659 5535.287689 4396.403506 124047.1488 151691.028 116971.6472 132777.0841 127030.651 125952.9262 106380.165 96902.62235 101324.4085 96038.50271 107875.8134 98711.54471
Trifolin 3853.770282 13827.53842 3216.417912 787.7935338 1737.376406 1476.963527 1643.446144 4456.007267 7157.185148 7592.391637 9474.004493 5366.633725 1102.540619 708.3994896 1450.929313 924.9081657 495.5103259 906.4744377 771.5491006 526.4281124 525.1857976 898.6616163 577.0150359 594.951792
3-Methylbenzenecarbothioamide 19346.46197 7998.163305 53117.42149 7439.091607 21720.86749 17695.40881 107783.3326 109285.2907 106253.3167 106438.0853 119154.0871 120845.85 192458.7059 190713.2411 182430.1884 189287.5112 178809.7708 177422.5204 87796.34898 86570.21844 88922.76835 92460.79987 31443.68099 96743.78811
Benfluorex 173156.9213 176680.5318 161786.1651 180679.1358 150442.7789 162289.4828 83509.75906 67327.50078 83317.81872 60928.32795 65924.00838 61398.74752 2240.051878 7125.628035 1298.549458 22262.24229 22057.11937 14278.05508 17638.15542 266.4794819 1100.430058 601.5215982 288.820976 1176.775629
Clotrimazole 11324.31335 13303.53145 12670.61989 13003.8094 11124.01103 11615.25088 5577.615295 11120.94232 4906.734734 10524.93547 15517.28522 12291.25847 144097.3671 135007.81 137992.3109 144724.2217 126430.5322 133682.3781 76249.54041 66087.843 65370.36403 22566.57627 60168.05709 74756.75828
2-(2,2,2-Trifluoroethoxy)ethanol 35472.68953 15871.65195 27977.10786 32358.92003 30728.41541 18624.18751 77474.04724 51712.48945 52556.05959 49188.45054 40557.7358 52045.77424 238972.4577 246840.8317 292841.7515 262261.3623 234240.4093 249857.9921 45900.55477 43729.45015 46110.21466 42166.08643 44440.00536 45655.74424
Fast Green FCF 17268.76627 17274.30337 17992.82476 15496.97671 17126.05603 16683.40503 10244.02721 11109.08354 9954.916027 8612.07284 9864.937071 6887.701667 7843.679826 12197.00956 8799.123224 9951.494773 9336.339946 12281.49715 12742.9724 12845.47491 10369.03688 13264.21323 10273.72732 10244.5259
Batrachotoxin 1883090.202 1955162.716 2073604.325 2021338.867 1961513.726 1978215.157 1642686.467 1564522.477 1533599.789 1541730.861 1699664.54 1663544.574 1351366.216 1284747.234 1362724.398 1368191 1346982.605 1256311.187 1032996.985 934051.1939 1036572.168 1000942.805 947920.6007 1000421.465
Thiazinamium 6685.316872 6677.451485 8751.870524 6013.345939 6791.459786 6898.640687 322.1538912 344.4285583 204.2865191 203.8090374 782.0444068 409.2476795 782.0686671 633.5049937 541.8344912 541.3560168 765.0459251 582.4605406 408.0001572 402.0736515 462.2029955 149.1283508 286.6390137 171.5682222
Azotochelin 658.9369345 826.1841523 198.2837249 253.6970929 712.6520749 853.1923689 4418.874041 2564.558419 7180.533913 7439.730235 5735.326621 7324.135751 341.6502063 263.5350854 476.3744618 277.8396792 438.8523984 193.4482627 267.0497869 473.7555069 547.6410331 228.3420297 225.7677418 368.7597761
Leurosine 2234.509213 1501.701719 1957.806387 1812.748587 1465.189321 2171.655873 1808.264066 40.40330427 2227.531045 1056.542747 1515.041759 2154.768868 23602.29634 23160.92555 23030.41987 25219.04485 21893.19831 22264.11544 13191.55592 13545.80635 13417.56819 16409.51327 18626.84527 13765.6726
Etrenol 1665.537761 1903.860957 1955.179577 1852.892761 1871.162553 1975.883825 434.0547879 822.0990474 730.5776272 590.6168668 716.3884716 171.9646797 265.6104588 282.468609 188.3620739 220.2235619 24.0117829 206.9952532 15.53676137 56.39586735 28.85410045 16.94920624 67.08829106 44.39066934
Fusarenone X 10452.98517 5941.321801 6830.432616 12265.44344 10001.02708 6303.139815 16861.44344 14106.00809 15314.64824 11142.72338 15601.45478 17921.80726 3170.274434 9647.701199 9539.327294 8297.117741 2728.965865 2518.275563 516.0244884 1291.110008 216.6808351 1243.847867 2248.841625 2194.980358
(25S)-26-Hydroxy-24-methylenecycloartan-3-one 1467.677028 179.5953008 188.3061484 772.012617 290.2912031 232.8319647 334.9477796 164.5811453 1533.469363 1090.078066 391.8894041 299.3939336 378.8244212 376.8081909 358.7379174 1152.787854 2888.328107 779.6179259 1303.887577 117.521622 980.7999809 389.0294984 508.2401076 449.0903275
Doxorubicin 12227.434 12624.66431 11423.19275 12076.04534 11988.16948 13173.0983 11446.61178 2513.720324 11338.88061 12205.83653 9374.418547 10137.37418 78459.81629 72542.94729 71189.97191 78284.65155 74805.73702 72389.84833 107506.2797 105375.8629 108739.6907 104748.9261 107108.5972 106551.8037
Paeoniflorin 66654.4648 59456.38554 29441.07805 41677.30454 51824.93985 67828.56567 182940.1663 173772.0332 165505.2126 170062.8207 172568.3349 179229.175 55638.21054 46068.03065 52525.18373 53624.72598 52735.34153 53383.0141 700.0620936 915.0700503 1834.627249 2077.270742 1166.312902 768.2878518
Senkirkine 21232.53745 20308.56186 20829.63102 22207.53347 20884.12595 22544.74992 28864.13677 31038.41386 28438.03709 30908.11552 34900.1 30751.71421 522.2161647 1393.701921 207.0752495 1777.531897 1214.160579 1155.534838 703.6354398 89.20136037 1529.443147 1568.164118 111.6294729 28.6719892
Strictosamide 71087.95275 74576.05968 92020.94009 70576.53648 71381.53159 67409.85156 86073.43984 85149.77223 77164.22043 77576.86072 54748.5689 49881.92887 230183.3339 210613.8773 203844.488 259381.8693 227548.8633 234534.5568 107366.722 98051.6702 99706.07632 105463.7437 95004.89495 108750.602
Sorbifolin 1430.692866 2490.205188 2941.565618 36.03564335 2968.060645 305.0645525 1923.173624 928.8839193 2612.649751 1750.734876 1899.246483 530.7676302 42661.21138 40079.18769 47661.87121 27625.34676 31515.81549 36773.34506 475.5059197 3396.287043 1790.722365 1456.916344 658.5203741 1260.937092
2,2-dimethyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-dioxane-4,6-dione 9892.156817 10542.72393 11087.69953 10634.30717 10257.26118 10893.60971 13603.35373 13594.28035 10639.34369 12900.96025 13793.30433 13732.04798 8025.804748 10809.76051 7507.511063 9031.450526 10959.64878 5022.743452 9193.25895 8520.853808 6319.46562 7272.649766 8104.570353 6292.388247
Fumagillin 92221.36543 101925.5293 90967.18096 92074.99853 88724.15893 97016.25228 149318.119 154385.1886 141717.8102 159146.8948 153215.5442 147779.3776 5309.803755 11373.73808 19639.1073 7570.937785 6551.316341 6192.325843 5054.557388 374.7187305 6630.08624 4747.842303 5315.222129 9225.963742
Monoethyl phthalate 74901.27275 83623.11045 89832.45124 77258.79991 87875.53837 82716.52625 93831.89976 75331.21269 78825.62459 83897.86408 70999.52151 84749.81916 3820.969657 9697.147365 6097.506686 4267.602609 4983.249033 9668.892063 22055.43014 15749.61665 6846.21343 12635.53764 7819.343177 9008.651699
Sinensetin 58281.35595 58297.28208 58904.7142 60736.71521 58144.52066 59012.76309 64441.99843 64704.42441 62324.92317 63372.77666 67486.41713 64895.30858 1098446.065 1109787.079 1002842.348 1049085.977 1091347.004 1074769.544 364528.3162 379384.0217 393893.3166 393772.8377 388238.1847 381257.6053
juvenile hormone III 3170.445391 3526.734691 1498.922459 211.0153832 5248.7516 2181.79747 10087.04714 9181.67816 8281.183617 10189.84754 15723.26044 14395.62124 74.60023263 209.7664683 279.3891304 110.5081653 63.63483943 241.5662716 29.77170967 77.89441189 359.6124329 103.8034551 221.4380453 44.08967631
Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 812.4217851 500.6222518 835.5779101 547.0090063 636.5527291 539.5599887 2195.5589 1482.141783 2258.053662 2328.840818 2107.246369 2001.577233 33174.33939 33365.71258 30653.95295 32069.25899 31296.90381 32034.37809 25683.9744 24471.74704 28459.89898 25236.15402 27125.7682 26354.16387
CID 398793 869.0653966 21.34900405 639.4204261 945.8119377 1341.50255 663.371838 568.4825398 444.690038 526.3859478 553.7880268 802.6182345 519.0155412 16929.29147 17050.62448 16405.21955 11657.75423 11566.9198 10701.32631 1421.504493 12828.31649 9420.881444 8110.840762 7195.946555 4878.515836
1H-Imidazol-1-ylacetic acid 16111.8952 16595.08031 18453.26615 15285.19234 15716.58388 16486.46972 10569.27462 10812.44519 9927.302354 11612.24127 11861.64822 12163.75402 4957.514027 1728.715118 3955.516162 4621.724094 6189.398447 5096.767445 5101.807804 4744.952183 2903.923731 2603.975962 4450.462139 5342.052345
6,8-Difluoro-4-hydroxyquinoline-3-carboxylic acid 286.7532448 165.4894755 105.95437 262.005079 123.4492408 115.8734082 188.3529423 118.9753407 281.786459 132.0960669 135.5746095 371.8397792 1170.877767 1825.499202 1361.223291 1443.123815 2060.770305 1520.364308 550.8498961 1070.887557 688.8109127 624.30087 588.3197209 695.7690959
Secologanate 153957.8206 114744.9065 146241.4631 158114.3739 120084.6986 148373.7758 39626.20751 42930.20604 44719.97746 43366.82044 41171.03794 38479.25729 5123.340165 23.38965451 4078.622363 75.80008615 42.6597027 61.66382222 3325.520438 41.89672902 2260.843336 2676.160064 14.61856809 37.21097575
Phe-Asp 56361.98016 57704.3032 62763.01183 63098.74479 56463.72801 59240.7242 75185.50152 79046.37843 69640.10716 76672.67289 82954.42185 83798.17054 56130.52722 57227.58114 53297.85401 56655.51793 56884.3133 52607.37967 41466.41927 37297.35298 43427.29627 39715.6123 39873.46513 40793.15215
N-Acetyl-D-tryptophan 291356.3655 286559.8698 290624.0809 311704.2369 286281.5426 279784.1659 1417063.305 1371832.864 1355358.979 1341696.743 1582594.296 1549126.219 4823.39433 4197.590893 4286.816773 4533.51946 3953.321939 3212.968519 739.2109791 1501.841882 1810.027045 1416.37276 1844.91595 1982.658375
Bendiocarb 15816.69843 18580.74154 12509.63523 19696.74434 16165.16639 13991.43897 13506.87283 14085.92548 6254.080441 13479.434 15696.16942 13031.74584 68992.37695 72582.8727 66730.19923 79916.07715 68744.77693 73538.07041 27897.4701 24806.55534 28575.6317 27651.4315 27102.60918 29660.8353
Crepenynic acid 6787.655789 7195.517329 7094.269663 9501.093705 6278.239204 6663.30285 6612.514335 6889.882458 8873.291222 6939.917671 8118.815546 7099.933318 7950.580403 7477.287959 9374.331414 6538.772034 10156.67805 7275.75632 8476.457233 8567.086153 7704.030417 7189.012414 5118.8791 3627.880094
Vamidothion 46073.37774 49059.62838 50297.20658 45247.24904 50337.43375 48970.68285 17300.48838 18080.67161 19038.30905 18873.0569 10826.73581 10299.44123 15229.60169 19142.3887 14244.23128 17312.96632 21356.45626 17437.04513 73369.30478 73641.049 71575.12188 74005.65571 73696.37589 69908.45374
(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 348.8805238 1418.423997 798.5258274 802.5962915 729.9401722 30.3067309 1099.438041 1000.143318 893.8839316 1108.543651 1733.521356 1301.188016 4552.203073 8474.64672 2387.03389 6212.248128 3604.49638 3463.990581 1815.802656 3141.774958 6161.38688 3934.436561 3138.947157 5576.850136
Fosamprenavir 3011.23148 2451.65688 2199.506464 2321.379081 2499.882373 2265.708862 1155.451686 1803.100612 1248.111929 1168.961148 1039.307834 922.8772982 186.688289 49.60124196 113.9112044 33.82944825 39.31525816 251.4524962 144.1879057 147.985796 140.3406176 13.37177554 101.9518775 161.7686591
Dihydrozeatin riboside 111.375566 140.1725217 100.0428571 202.2684204 136.8774506 144.0942245 306.6624137 313.2286218 685.7830699 381.646208 452.5286168 468.6163483 13377.97312 11077.38362 12567.78654 11804.11934 12186.52899 14836.75602 16510.61231 25586.99697 18417.34208 16550.80502 18816.79712 15490.33156
5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde 5434.026744 7133.501161 4165.044097 4525.324262 1255.090694 4360.179766 22287.32568 22719.06364 21667.44327 19933.55611 20132.69444 23633.41725 1021.977149 953.8168873 203.1512427 223.1089506 320.1074637 715.423199 412.1401159 318.727986 270.1956432 334.9342845 779.2031304 79.42706072
(R)-beta-alanopine 181206.1704 189122.0158 182810.9344 187536.6624 188809.5292 185593.3588 186310.0951 188951.0149 191198.0922 186801.2658 196505.5426 187472.0254 23.44991054 10965.62252 11875.3457 97.67980147 13612.47068 12319.07692 3604.985987 4681.658785 5731.577389 6507.705517 3216.23632 4988.917208
Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 11930.52252 9580.553751 14923.79913 11520.30794 9663.191191 8077.699385 20528.13316 19894.87581 8572.013025 17766.81319 20740.94702 3604.716626 9821.947975 4531.852699 5317.088778 4559.104181 6886.489749 7434.492105 1757.701331 9246.164963 11849.35052 7014.670102 6513.750458 3950.378447
4-[3-(Trifluoromethyl)phenyl]-4-piperidinol 3246.843508 6201.901374 4498.996137 6336.378479 4747.779685 5119.993703 5815.555147 5935.805966 3193.352036 4788.329388 5163.987966 2827.170425 6518.502054 5356.516394 6322.430609 4544.277516 4614.773645 3435.287016 1229.134581 1678.842029 2489.090663 2111.691189 2335.085498 2151.160092
Benfotiamine 10752.84768 9939.009908 9705.330002 9489.308143 9163.580178 9374.90529 4835.610684 1027.276115 1805.517818 995.2763739 1214.447647 349.7510477 703.9745908 744.5701106 644.341145 897.7876812 765.1231255 940.6332901 852.4581563 97.53680028 655.1356377 663.3828039 809.9634445 672.6127035
Retapamulin 21419.84428 21493.68238 22056.8759 22632.70533 21615.84544 21895.37413 20004.43424 19320.83256 18435.01124 17313.75238 19563.62519 19358.09339 15905.67329 15592.20473 16304.60666 15220.8583 15473.34868 13916.67825 24894.88246 23385.80159 27406.4453 25592.2714 24234.9307 26817.20941
9-Amino-1,2,3,4-tetrahydroacridine bis 1,7-heptylene dihydrochloride 7132.080682 3524.559087 13397.23989 14682.50209 6683.814287 8945.529568 10269.31961 9344.991878 9765.286881 9164.393202 11210.05027 11058.94144 77.71734916 165.9692187 219.6125474 247.4705689 77.97769217 105.0541363 432.9771638 146.0615421 160.1213369 7620.046667 5140.98039 1667.583979
4-Methoxysalicylic acid 432231.4545 425265.4816 422650.6174 440197.6696 420363.7702 528457.3531 460111.8447 559688.1163 449152.7136 544323.479 474461.9589 498553.7968 343319.4069 256459.4315 254879.8695 269539.1965 253828.543 259451.5668 70647.35913 69398.43256 90048.61903 86877.84658 70867.54581 90324.69806
Viniferifuran 12116009.85 11457240.45 11129229.86 11786349.8 11140893.28 11521006.33 11015490.73 10952530.26 10834043.99 10741323.86 10305983.49 10791753.15 6521.921118 3189.582093 3133.334938 1372757.997 709.0740358 1744.73317 834.2833931 1617.628053 1859.243194 10.43393387 478335.5413 549.0898924
4,4'-[Diazenediylbis(oxymethylene)]dibenzoic acid 40287.65147 40132.3063 41626.61508 43809.78229 69853.20042 40710.35149 61493.00033 61883.49318 55880.89362 62376.43967 64948.48474 61839.75485 1214.405541 431.1383086 928.9493349 1815.762891 1458.402167 849.5899325 1422.005052 1147.299756 3363.329277 1388.181658 1886.722392 1022.031255
Norclobazam 5744.544236 13914.73844 11944.26808 14363.63664 8895.451209 21116.22553 12391.61764 9448.408422 5458.640284 8364.433268 7560.870628 7406.565182 20542.23763 18442.86097 21318.67096 21080.70638 19335.71243 19833.97013 9753.067811 11224.02567 12084.41263 12767.84921 12277.58481 13186.53262
Clobazam 3013481.749 3042531.119 3074395.058 3263672.498 3141050.269 3049713.142 3458669.882 3474711.167 3245176.377 2716321.412 3027264.902 2844243.773 594096.038 356537.0907 110062.7231 617685.7813 592600.183 360434.6036 238162.5391 233409.0208 234073.7856 244457.5529 240758.1887 248524.0917
2-(4-((2,5-Difluorobenzyl)oxy)phenoxy)-5-ethoxyaniline 3968.862286 3953.891781 5842.654558 412.3788097 4184.181613 3917.845328 4651.507782 5149.236917 5258.172982 2136.429539 5421.127862 1786.777986 4053.957008 5474.19762 1392.826764 2930.456001 4471.763558 5445.589926 1304.062595 1987.10842 2500.716268 1872.237849 1130.404878 1101.813312
(all-E)-6'-Apo-y-caroten-6'-al 4944.069015 6636.015125 5588.835399 5038.41987 5544.82259 5329.01052 5299.097318 4011.741302 6858.01162 5532.990928 5591.830312 5890.210424 2879.071976 6685.783584 2932.8954 4262.58263 4418.138145 5052.124226 4512.178093 3754.919093 4820.50422 4058.41473 4908.504738 5204.350255
3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 5500.040137 108950.7765 1581.949343 1482.634321 7532.960505 4367.88764 3557.823402 26680.69614 74313.88504 3827.664025 2579.641611 6640.908832 1214857.635 1245036.022 1173282.194 1268424.128 1232912.198 1234840.531 2774018.736 2608767.093 2852933.96 2692793.381 2622109.863 2766142.169
Ipratropium bromide 14770.77583 12294.84602 10185.52663 10793.09135 8811.547508 4095.959195 1198.039943 1934.275935 2404.229962 957.7173137 3604.835055 3105.505609 4178.389085 3892.075078 1682.789036 978.0310795 1439.441796 2603.868279 4749.710568 1139.543168 1744.883807 1562.181105 7352.412268 483.859809
1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 42545.43734 42581.59644 42445.28083 43327.48592 41449.4162 42887.93446 47286.84035 41328.40975 43739.82784 44148.46111 44735.25482 41717.56935 40540.07664 42601.45878 41921.35069 41938.7455 38473.38838 42385.28282 38128.96544 39184.22863 41648.90706 37660.82717 38389.85618 37299.78016
Molinate 585.6879008 801.7810647 758.7443518 605.7656681 1247.97638 672.0366008 670.4284999 508.1243907 1854.996189 971.9054569 617.9337235 799.7836112 9117.941992 13283.44132 11509.81189 13275.02832 12956.84093 13127.61695 10620.26431 11595.98235 11145.34631 9903.491179 13003.4007 14200.13028
Flavone base + 4O, C-Hex-FeruloylHex 1407.874501 4514.621597 4151.528061 4764.52027 3324.162144 4283.058227 2077.020597 1484.18416 2198.187931 1821.363554 2281.030224 2490.648189 56.20459093 356.2185205 349.5995048 207.6633392 411.0237496 84.6336965 412.8037795 58.45105543 271.7581667 106.2007056 432.2959181 386.4078326
Montelukast, (S)- 13917.43562 11797.0355 10986.26285 12328.53623 12145.32292 11582.86875 7575.114923 7497.405274 7193.486645 6271.965857 7141.079119 6147.956484 3649.000735 1328.587606 988.9942415 1200.499683 25.20868504 793.496972 688.8370545 655.3563461 166.7113427 474.571629 689.9068707 72.7914715
6-Hydroxymelatonin 132173.0172 94961.38806 113556.0363 112466.0247 89775.39522 90293.18244 142234.5354 139997.6324 150795.2919 135226.9063 142134.8833 134799.7814 46553.55672 44913.09298 40060.14947 38596.55479 37722.97805 77131.95204 1248.147038 2552.368225 6364.488506 8826.191589 1743.81243 8078.368708
Aquifoliunine EIV 1859.979581 5120.411009 5179.33593 3534.202037 1020.173222 2216.215282 2244.253926 1465.817774 4287.836241 1512.636682 1521.392995 1425.102737 14962.64292 11743.97168 13100.85271 22310.35028 23198.18834 23917.27423 19244.7679 19676.02373 22103.88965 10733.03343 11755.09341 20325.59786
Aquifoliunine E-III 11658.26201 11863.45533 12650.04989 12365.66437 11646.53434 11942.4862 11753.55746 12096.18869 11591.14363 12106.20965 14157.31035 13323.74684 1353.83677 1129.938988 1178.33165 2593.057068 260.8706425 820.5056991 762.3688903 1000.61484 837.0654816 584.2895213 2904.505927 2414.24209
Disopyramide phosphate 8470.43584 6223.600271 8871.921499 5673.287765 7248.730538 6007.541999 10219.10029 5191.551903 8544.968197 8249.446467 7231.370648 6483.062312 10064.88761 10658.21741 8885.240019 10629.64769 5818.606518 11979.12281 12701.32201 16566.02145 11644.68213 16936.92981 13633.5604 17480.24249
1-Aminocyclopropanecarboxylic acid 1050.970361 3787.576377 2283.797794 727.0986861 673.0076927 1036.977768 1170.973608 474.4354642 331.5953018 552.3378584 1486.520108 268.9905954 3415.860566 4050.991255 947.7545785 4862.545027 3213.773004 4155.844501 2307.239479 3093.92837 1770.47057 1597.259947 2485.989243 2821.581314
Derrustone 53054.12283 55040.14659 53811.50236 73624.56542 49642.66463 53239.47328 30340.25998 30144.72606 27417.58189 28636.24073 30740.5585 26938.00823 625.2950438 179.4476735 215.7951963 161.7884662 510.318558 511.7866162 369.4617567 48.764615 933.0527327 813.207268 260.6850736 633.2568335
Derrubone 196041.3637 211783.0628 208110.8485 50930.18817 200227.4041 200289.0354 151140.7446 182232.4058 209369.0923 208248.3656 194576.9874 190045.3174 83906.04473 76490.08115 70311.53034 5779.394044 72301.51013 78116.2978 29041.13498 27449.51251 28858.21572 28345.4493 30319.8651 31281.431
N-(N-Formyl-L-methionyl)-L-phenylalanine 265.0757746 472.9516358 577.8019513 206.2813017 135.2535857 178.7492098 1023.217586 460.5463703 880.3440831 360.936331 1066.114101 239.2689681 18052.20921 17178.85421 16485.30583 19631.59314 18568.50266 13968.98698 13496.36884 11208.69933 12122.15339 13021.18315 12551.17363 13890.53618
Escitalopram oxalate 44909.16125 41007.56709 44455.60183 43770.03368 44225.34882 36144.22976 44167.7186 46630.09135 49896.66941 46035.52942 45740.85207 50052.91773 3015.121127 1659.819492 3205.948935 2095.969949 1480.42942 1725.197615 2001.11463 780.2386452 3686.458976 831.6191643 1357.297742 2883.183741
Baicalin 406788.6246 436270.4866 895028.9767 420622.857 472411.5062 636323.3029 366145.9084 345041.1335 542258.3338 17535.10001 190529.3419 606792.7083 251767.1364 464615.9689 272979.2514 240721.7542 285521.5715 291840.1985 116205.8838 128406.7 147761.8379 110481.7565 118111.142 132671.2721
3'-Methoxydaidzein 1115424.321 1312011.034 1305954.597 1400000.622 1264964.887 1272683.936 1253091.64 1241901.704 1245841.003 1307054.819 1327680.078 1146594.928 166.4017853 411.5127273 91177.6811 154.7644186 551.5715956 329.0147446 103.9396573 1042.009505 263.7216157 7903.181622 756.9644509 3384.910837
Bardoxolone methyl 7325.955396 6840.785356 6890.801403 6788.731342 6964.927028 6316.93973 6704.030824 6380.762922 6364.829625 6352.705227 6800.136858 6661.885842 19183.86128 20765.28735 17075.60001 19598.23166 18447.45378 17764.81535 14709.27171 14304.70376 16062.78206 15668.3414 14723.97799 16267.51882
Nifedipine 22.15502906 22.0746142 72.64597035 80.17298045 42.97497285 26.60927051 42.0313991 38.50960078 45.88324331 24.96347475 28.68093664 53.51792726 89.47281167 49.85785144 84.5466197 103.9857598 118.879742 71.99229178 42.96367187 72.14042415 237.7040884 254.6024226 240.0336555 243.8862634
O-phosphate-L-tyrosine 12147.36956 11446.68564 12428.43227 12556.02922 11414.6632 12471.29086 7460.895941 8820.704844 8019.673899 7692.943894 8365.199955 8004.783386 20788.18879 19808.81375 18885.67576 20210.28378 18836.79221 19858.69302 3142.102495 2146.291643 2158.994587 2987.780226 1877.502998 791.9073763
Bupivacaine 111.0490212 186.0538613 121.6016193 59.84005285 116.6481369 64.82039639 182.0872027 193.8494056 254.1596156 160.2001922 98.85050294 235.4130589 6715.098735 5623.768898 6413.645673 6168.926353 6295.077493 4028.391121 7699.307423 5030.913076 7847.380795 5869.513563 8499.131649 6054.051241
(-)-erythro-Anethole glycol 2-glucoside 29027.80329 28365.16514 27605.72044 27949.19417 28607.07436 27526.82107 29844.31171 26536.66112 35096.39385 26744.52724 27034.99732 26310.24308 26045.0622 26613.11097 25393.06168 25215.77769 25640.69437 25342.37521 23891.56533 24599.52694 24809.80407 23168.0421 25918.54114 24227.04869
trans-p-Menthane-7,8-diol 8-glucoside 702.375501 716.9849727 530.0299827 1041.219064 591.0593721 907.006603 1457.559147 1324.890576 576.2637515 1365.288707 1145.280039 668.1381117 6160.226237 9254.923815 5626.393196 5143.132903 9590.565633 6489.6303 8473.933925 8256.338223 8886.906359 12445.43537 4452.00703 5386.265804
Daphnetin diacetate 225609.8037 242057.1336 233687.2864 248628.8063 223837.2498 230207.2696 317229.6182 316578.2847 301802.2667 321834.5305 320559.8166 299183.0376 1410.95408 880.3938857 168.6676944 1895.552864 820.6915814 1560.918314 4972.296683 3879.689333 259.2638199 2816.588554 649.6294638 301.1059481
3,5-Dihydroxyanisole 15803.19058 15874.34537 17837.75895 16384.84333 15370.94174 16199.64076 80961.98021 80700.18538 74450.18848 13095.06569 13533.39605 16253.75747 12267.37769 13877.66527 13273.23518 12654.83975 13002.8992 12062.1534 4240.709004 5913.954272 6418.527382 3216.605362 6062.260193 6312.339615
ent-Copalyl diphosphate 27525.10239 51018.27694 49441.83052 25269.29762 30451.18294 44685.07825 19488.39769 21256.81491 18688.43615 22120.31732 21577.2749 21677.57253 7366.140714 6397.32996 6978.382092 7330.26239 7430.356861 7914.777219 2182.705867 1304.71169 453.8622103 295.5760973 1609.976002 584.7067332
Neoacrimarine J 78469.72591 78741.84298 75048.71969 77947.30387 146784.3058 72515.37327 145092.7144 166132.7231 167046.6724 126966.0271 279332.7893 148340.7168 339.5898103 81.98661067 323.624886 43.96522268 147.8539059 34.92774327 3109.474972 228.2928308 68.91625183 6840.119551 147.3011787 84.10385814
Etifoxine 18133.39071 18985.17975 18966.8566 24188.04598 21290.63152 18136.69905 11146.90651 15010.4567 10266.68915 10962.49613 16121.13721 11188.23764 9563.322723 8897.680986 5335.290385 10485.74798 9969.013179 6374.746823 215.7226156 421.9175092 549.381186 344.1098648 196.4542808 180.747466
N-undecanoyl-L-Homoserine lactone 165.5533988 1296.365903 1223.672328 1738.125292 1357.238418 1151.531536 1905.687346 422.7038898 2103.759301 1814.788342 2595.47142 1662.677609 78734.57143 81339.44623 73902.97257 76420.75258 80416.16777 84604.34919 16017.33403 13978.09583 16461.62109 14907.31959 14281.13051 16668.30158
Hydroxyatrazine 160.7865518 60.39129332 124.9809714 97.73090728 215.7711615 95.60612489 84.52536035 96.41952361 153.0254779 32.12660139 219.9051554 70.66280769 167.6609185 443.1299889 327.9464342 344.0468886 415.8325085 593.4524924 4877.789843 4835.154508 4974.50261 5165.24355 5013.565982 5045.309377
Glutamylcysteine 741.3717799 1139.456136 6355.688065 4592.102817 833.2343315 1386.16901 12069.42693 815.3514993 14396.52915 15042.70075 12819.48686 2025.01538 58251.27236 99019.32907 90865.66126 110801.5115 42988.21672 71033.00799 39589.80185 31276.07994 10072.24338 31362.7319 25645.78678 31161.36055
Betamethasone valerate 4687.456864 3573.913871 5468.272222 5687.817871 5566.067831 5875.549317 8900.217744 6786.619104 8744.53987 8757.555657 8460.652725 8073.570813 8036.009156 7498.509569 10636.38379 7822.387997 9828.65538 9496.043472 6059.289932 5620.539369 5835.389824 4809.53566 4761.280486 5708.112778
7,3',4'-Trihydroxyflavone 255056.8612 259509.0717 263718.7656 272812.9413 256470.3816 248387.6309 336319.558 330380.8012 260699.448 335433.5995 339636.456 313793.3992 515036.2303 362263.696 406755.3225 372670.1073 388255.2443 350594.5221 116164.8256 106726.9123 117762.4618 110527.8708 107581.3811 118679.8337
3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl) 1H-2-benzopyran-1-one 60.96406231 62.57727818 37.9704029 570.579937 325.5850885 250.8214702 2131.821595 3317.841927 500.0512045 283.6652923 3419.221227 872.992521 29254.53994 27211.40434 30777.23402 17850.47505 15153.72871 30448.29461 1929.373224 2840.836275 2550.639334 2750.431268 2943.137955 4246.805215
2',7-Dihydroxy-4',5'-methylenedioxyisoflavone 2436.405644 843.141322 6337.919051 1910.894473 21312.67053 20364.20251 5812.489252 7853.214534 1816.298757 9720.173626 7668.44165 1881.781921 7666.498949 8849.536562 7693.370077 4982.918912 10417.36211 11093.57849 7424.472635 9489.350934 9273.501872 10386.87364 8366.749736 10620.32308
Glycyl-L-phenylalanine 2-naphthylamide 12956.87981 10201.28974 11700.94405 11295.20253 9130.020455 13248.80017 12748.73942 11813.24687 8711.663859 12313.63814 5428.026107 7718.235558 1179.793067 1426.09215 1310.029576 2136.453315 763.8762483 1596.224823 646.9208692 580.5031366 798.7139132 654.5018155 602.5799838 1348.560361
3-Methyluridine 1839.722734 89716.75082 90651.56003 916.9463507 89481.65824 2545.420854 99173.17771 99577.03884 95915.09934 683.0396193 103858.3936 99870.80052 82748.87877 81589.99929 6385.29906 80924.45577 79549.40453 79929.30084 97260.69475 98412.39365 100281.7988 101483.3602 103165.3305 99701.56564
Kojibiose 105465.4732 113980.6291 115883.4746 108821.1897 110123.6002 115268.5183 121963.738 92614.12198 93145.89216 86555.93716 108112.9818 84095.02228 43250.77956 42242.89092 37085.52665 50343.20724 34016.15187 46129.7049 67043.46066 81939.32361 61588.19136 78006.6029 64034.83839 79905.33573
5,5'-Dehydrodivanillate 24255.742 24356.66599 24285.42137 25769.52744 25935.31607 24687.68632 26478.06077 25094.48625 25827.03477 26599.71136 25114.12744 24620.82023 25996.03162 24597.93253 25181.1418 24839.14683 22828.40851 24275.39302 22429.09577 22592.57392 23259.4648 22374.25168 24020.9614 21975.1155
Dihydropteroate 19651.68473 17762.26623 14923.89515 637.6992281 18214.1633 15477.24762 19469.17573 19254.3877 21119.6222 17710.43179 16544.99878 15012.71519 15899.16154 13698.96642 14833.25864 5394.034542 16690.51295 17589.68841 4219.573308 4469.763362 5720.321825 6770.281089 5605.711728 5536.717086
5,6-DHET 6020.316134 6182.692593 5897.176557 8757.993144 6528.054044 5621.582101 4785.345674 2255.337915 4083.405214 3442.685528 5034.225247 2204.408774 824.4071856 919.0456705 912.3984872 1034.663013 876.2247538 659.468332 306.4462658 233.4365844 330.1253142 370.9556214 712.796539 342.6195525
(S)-Abscisic acid 5580.809305 4674.129178 4797.7392 3359.940809 5115.441381 4944.945499 3538.03019 2126.756348 2537.278682 2858.859845 3547.517197 5292.990526 9237.283863 15562.76673 8422.071675 8122.008552 12995.11691 6740.321176 9521.50993 8353.2124 10165.97236 10252.43398 10236.27352 11146.97258
Methyldiphenylphosphine oxide 1018872.097 1008816.541 986058.048 1030258.617 1014417.429 985249.9158 946580.6314 968341.1821 942004.2516 910080.8097 948728.955 926146.3986 22.40942521 185.9447112 85668.62257 63683.87178 78543.5226 39.75000037 17813.56554 19413.42608 18573.59422 52.28864119 15922.87215 16440.03589
CID 442400 14216.71502 14677.26419 14524.46325 16857.16205 14340.08808 13594.37888 9724.939163 5378.829944 13762.9531 12825.27974 11574.9502 7430.782653 49.58036591 117.0521404 100.4432628 948.8328792 1260.026167 153.8292377 143.2830605 1697.706886 1502.96295 59.62137563 1857.903123 1669.409955
Verimol B 46355.11444 47890.11245 49586.25036 56394.03797 43960.86931 49427.45007 71307.80907 64039.04976 61565.31486 68780.52768 70094.60595 65943.20774 763.9182558 456.0249719 2837.060754 3271.321746 1494.54025 1135.566225 4027.588284 347.6850036 3980.616855 2855.801783 1511.854392 1095.994
Amaroswerin 1399.090754 886.8290765 1833.774332 1424.90641 942.3979699 1361.858487 1941.350212 1243.558957 1112.081107 807.3554324 1481.752627 785.4259452 980.6992905 4892.608275 609.3448373 3161.272361 2336.086171 2652.265877 1146.170324 632.6236925 631.6003671 1764.470221 529.2284335 1193.414846
Mimosine 4142.236225 2963.905418 2869.142804 1797.172472 3693.641402 2189.477499 3204.017995 11555.51122 3492.225979 5266.855886 2944.845204 7688.272503 130038.0613 132406.0432 128228.6783 130383.1373 140570.3107 117662.0603 74578.0362 16064.27189 26890.71767 65522.76132 27177.43173 74202.28881
Dalcetrapib 3644.383892 5230.987343 3870.562744 3667.005212 4171.163754 4077.732712 3895.841227 3770.998654 5408.754206 4576.642163 3724.714018 4468.038048 4821.573884 4541.190054 5589.208343 4808.774731 5126.932259 4643.055851 8427.207326 4956.764446 6353.53709 5358.881453 5488.710207 5144.990163
1-(2-Methoxyethoxy)-2-methyl-2-propanol 299.2268489 201.6348739 418.1082531 572.6586675 310.0705723 676.6081936 1231.316153 1047.664728 1082.735587 988.9773194 1281.707807 996.2054738 111.4620206 170.5316196 205.8039376 118.7753087 98.78681033 164.7974009 271.9480561 349.6248274 568.9555099 284.9049148 145.8197926 138.9134492
3-Hydroxy-4-butanolide 31902.85566 26663.90204 32624.07507 32973.68608 24610.23822 23040.32481 30912.77768 32854.99309 33228.48306 35060.20422 33152.46737 28766.19012 50778.74546 49181.49124 50055.23835 51748.87952 50766.97749 57096.44432 16505.13078 16785.61189 4360.245301 10182.81252 15364.05285 10268.11414
Prostaglandin B2-d4 3285.440316 5005.141889 4621.941442 2391.302375 4167.645976 4535.627822 305.9295571 1026.306961 823.3056731 835.046981 343.2108887 775.307232 577.23762 480.5435592 527.8484052 479.4758645 632.2216516 557.1049826 157.1835136 116.7125096 153.0178223 241.9689527 72.36979361 95.00448081
Glu-Ala 31564.11169 31284.68132 30925.89044 44438.10343 39640.5185 37857.52424 50455.14212 30499.7179 31553.90162 30265.60774 36988.3283 31359.74872 1233.974788 869.8461318 81.28924049 240.3021254 143.2783944 91.17347541 189.0890044 391.6663962 526.5336969 954.4077163 522.466814 348.6186013
O-Carbamoyl-L-serine 50115.14177 49719.96148 53233.35456 52680.49035 51841.58395 50975.28611 50403.27605 50878.39152 72719.87407 50958.16752 49860.55681 49090.38218 49060.17442 50240.50281 49366.66968 50645.38232 48812.84412 53015.8152 53169.05472 49996.75161 55096.19287 53090.13597 52711.09338 51138.48116
5,8,14-Triacetoxy-3-benzoyloxy-15-hydroxy-9-oxoparaliane 439.1248223 607.4533842 533.4226063 239.8023741 196.2576397 173.871303 908.0424965 557.9527026 261.2691306 801.5992056 496.0140611 414.1367572 8203.195921 9976.712205 8350.021269 9759.01656 9796.011516 9176.370068 7943.077561 8047.851309 8096.554379 6440.914718 7306.965635 5468.469545
3-Phenylpropionylglycine 57929.29584 60800.91993 37509.52362 55707.75642 55058.02415 58216.8036 35591.48495 49864.5722 42547.31783 47361.08944 55844.96356 37905.183 1383.024437 1025.447178 414.4589678 2679.999093 2258.603453 2158.06035 1413.711363 1514.93329 356.9756516 422.2184125 2234.274185 426.3321817
3,7-Dimethoxyflavone 46493.58826 45231.40258 46767.86826 46966.13456 41946.99108 45384.3662 49339.00659 48388.57111 45832.86353 46403.0347 51762.86092 38119.45066 1329.508789 324.6548227 228.2737685 457.899477 154.211848 176.2114167 643.2232493 628.5478393 343.1426867 896.2479244 597.2288666 828.9692327
11,14-Eicosadienoic acid 50418.53357 52095.78911 48688.26103 48442.77558 19857.83669 43709.62984 50301.08831 46475.06247 53245.58649 44991.13897 48057.52971 53585.0694 51352.6215 49869.13433 48977.55945 51383.53074 59338.67061 52372.17243 58924.84077 46754.51341 68508.74114 50890.43123 47180.40834 68330.45317
Mycotoxin T 2 5373.979731 9451.310972 9818.923426 9567.092813 8980.11391 6558.680261 6188.312529 8103.515411 8291.08125 4720.602426 5875.882357 4065.767699 10349.83353 8921.303054 11426.61388 14541.69547 11698.55326 9771.489696 4330.400066 2272.322551 1478.525236 3569.927535 2075.659404 1481.187461
Dapt 489.4280116 1454.163806 1258.740893 934.7804488 1286.380298 1099.856639 731.191604 856.0713315 904.4089559 605.4809992 529.2386335 553.6903965 50.71677507 4.517956946 56.34190219 49.48010551 91.68089471 8.485406158 44.51546551 3.817341602 20.37513363 38.66895596 46.64152434 37.06194096
Adiantifoline 818.5670258 1084.395802 13.7727086 1064.444023 942.2999327 1201.971073 1139.956667 626.4667976 484.5016432 409.0585568 742.9506615 570.0773171 23723.09405 18338.4341 16472.37599 16508.27397 17489.43805 22136.62423 24171.81415 15952.36136 20545.80767 23615.71057 24421.69805 19318.12048
Isobavachalcone 122565.0652 117465.0304 116785.4331 123364.8252 113536.617 114651.5458 150070.7181 144705.0908 133780.6522 143746.0701 152922.436 141380.3194 60723.48339 61953.38796 58386.53654 61159.57508 56495.69492 58351.9313 57242.55006 52995.3889 55220.08549 54919.7532 53837.37022 55823.40112
(S)-Styrene oxide 5220.922573 8172.123365 7808.620126 7911.216417 7189.464768 6579.617852 11573.15943 11804.15596 15375.40927 11773.12788 16760.37265 11985.9691 16022.46501 7454.889605 6944.314665 15905.1466 7128.848675 11327.93272 10160.17354 10455.95342 11424.07217 9165.326893 10412.07483 7512.488774
Cinegalline 2312.308299 1956.332866 3021.136554 2447.130043 2045.143121 1292.372107 2388.718739 2420.042285 1943.556859 2145.6009 2660.256237 2759.760283 989.3595572 433.2458555 1343.190651 1989.755985 1630.139817 1406.672811 1018.255218 1669.347053 1336.122403 1450.292608 741.6143211 846.9191451
3,2'-Difucosyllactose 525.4157403 369.5204576 640.6880671 759.1168173 410.3228928 581.1796108 1554.294716 1169.112773 633.5995613 1253.223595 1609.013661 1333.663565 18601.00856 35471.85982 17142.79732 16771.91812 17825.46735 18026.16645 1208.891582 1331.247994 762.1618241 804.2656274 733.8348156 2403.896846
Codeine-6-glucuronide 29520.3061 24570.33008 39077.72868 41846.81613 39435.11261 27069.16766 37069.41359 23919.24759 53076.76605 41483.35032 61853.75041 52730.08511 21161.92321 23330.97252 21522.2055 23188.73816 21646.44028 22037.01833 447.8445385 5712.210745 6846.640319 6545.342385 4780.5392 4953.211952
p-Coumaraldehyde 11174.90417 11421.89484 11558.83193 10370.16805 14366.50947 10238.41126 10502.10113 11347.38313 9700.701565 10879.79253 12054.94152 10979.61134 3646.75707 4013.078675 3510.531778 3562.390124 2963.671168 4256.886171 3807.687588 2895.280662 5588.476588 3522.90417 4651.536955 5325.238581
9-Octadecenedioic acid, (9Z)- 492.3461436 433.8336872 364.4525397 577.2752441 240.0796008 57.00857802 504.6349189 349.9090303 273.0068055 402.648029 354.3746697 402.82462 2569.61558 3054.675179 2585.459027 2692.853933 2990.788506 2321.225452 1673.946015 1650.966196 1354.430433 1875.413367 931.7892388 866.5049726
CID 16760121 141036.236 139208.8423 145687.0038 150850.4181 139786.7036 139608.2519 213814.0058 202945.2141 195802.7997 215899.0536 212883.1708 199930.9448 179.4059705 722.888134 627.3515165 855.3123515 6936.139808 506.5319444 114.6336952 5817.707866 1090.10051 692.2782541 6872.361913 648.7942145
L-Tryptophanamide 33688.42334 30863.03671 31516.0651 34330.69668 30179.29775 31512.13994 39994.84877 44072.4202 42812.63289 41285.1558 47797.64449 42885.11513 5984.626727 3400.64104 3789.970879 4793.461328 3131.915688 2076.740929 928.5829806 6617.908602 6697.237936 3269.954171 7567.799069 2872.520993
3-Hydroxyisobutyric acid 823.0174709 711.8202826 919.9851762 620.8694055 458.0668789 640.278996 3770.690326 3699.300673 3434.278826 3937.724246 3103.538289 4107.975715 732.9454049 1209.153442 824.8117995 1023.279514 1310.184344 1040.141718 446.5813125 333.441127 257.9388394 209.4008469 182.5765828 236.085328
3,7-Di-O-methylquercetin 41147.046 41351.47377 39205.82919 42148.33809 38432.16079 44428.47343 31047.03825 30595.45753 24320.63135 27300.98935 27930.10424 26262.60811 18061.68592 9419.884428 16515.59089 17795.29593 15445.70241 20109.00271 4498.923809 5390.058922 2892.56506 5241.654845 5832.370436 818.9971233
4-Hydroxy-3-methoxycinnamaldehyde 8602.223544 11644.11661 9493.923665 10248.89353 7512.925451 6960.079784 12303.03731 7909.301543 8506.707382 12114.33654 5655.544295 5486.137395 145204.5642 147764.1122 138771.2727 139211.7098 133975.4034 136306.3595 164671.8063 163607.307 170882.7748 165222.4356 166272.3319 171209.0256
p-Coumaryl alcohol 14891.53002 13829.80205 14916.13153 14665.12723 15316.56086 14645.17032 17261.06879 16447.01671 16467.4982 15060.7424 16428.60867 16296.10402 119852.9039 114862.7326 118853.6911 120063.3114 111321.3859 115737.2055 126128.4666 114668.3356 123682.9813 120264.7998 114454.4107 122786.9886
trans-Anol 41049.70843 43701.26416 38115.93323 42282.0054 34256.03615 32711.2057 29660.26101 21036.35367 52682.3114 33082.19344 69951.87678 47670.51286 76025.23734 64220.21574 57503.81622 45004.7147 74053.93354 88846.15183 85064.4289 85575.21074 73522.22305 83448.36171 75450.81228 56319.03013
Calycosin 7-O-glucoside 16924.14429 12985.32866 23270.8096 8281.09866 23430.66272 18093.29057 22920.42728 23509.29945 19018.98235 20579.12224 24251.85999 23931.3312 7508.975366 5116.829747 3992.314335 487.9018588 2968.291989 4636.173553 3330.724926 7564.457668 3799.442177 2986.268797 4922.480144 3541.472534
Benperidol 69077.15196 64454.94369 65316.02818 55377.55108 60823.23072 66530.61464 72197.91495 68470.53809 71624.20567 68156.51084 71025.16132 75105.22621 3607.975978 465.1561499 1312.267903 97.12919414 1017.430224 81.04241352 313.5463543 101.0754595 785.4137394 1603.126367 338.8500591 358.1578071
6-(2-Prop-2-ynoxyphenyl)hexanoic acid 60.15741381 90.31951367 30.43004806 10.98185726 54.60279055 38.50047759 1359.937173 1420.803367 1242.42417 1357.325018 1476.168751 1281.493785 8.632319118 7.125470269 45.05507067 7.368169347 15.55355017 7.368129824 23.01255218 16.74108617 6.716894214 29.72304728 7.102562715 9.248954662
D-Asparagine 58153.51939 66177.05485 54335.93516 65258.62198 70774.19156 60806.6122 492446.3488 532874.538 533495.5085 549962.0288 596271.0706 515848.667 207564.8687 220214.492 207454.6579 253022.2858 212833.2031 334247.4406 19835.79131 17397.99131 20959.73424 21064.82171 19325.06478 23255.12961
Dihydroneopterin triphosphate 4392.607503 4572.812535 4553.566118 4433.382833 4483.066827 4168.41519 2060.125684 2236.14643 1901.816502 2387.781866 2370.868436 290.5428102 5.012924581 428.069979 5.808671795 604.0690644 308.860488 395.5457952 390.2463681 112.3486342 597.4277401 423.0241054 18.87810452 427.3127211
Oxibendazole 190587.7345 197316.3881 185979.9453 201841.0231 192535.1448 191837.7086 186895.8546 202590.0228 176418.7335 181171.32 202797.1566 179228.8024 25315.52441 24752.63593 24580.13788 28346.64578 23734.66127 25568.56468 27289.2003 22919.64569 28070.99712 24872.45817 26189.78406 29020.97117
1-Myristoyl-sn-glycero-3-phosphocholine 1683.428546 1867.675885 1566.544363 1791.433383 1632.845086 1839.601839 1790.440014 2167.572079 2023.246959 2214.154007 2677.034994 1824.021548 27050.02193 26611.3315 23677.13444 27372.60754 26488.85518 26177.90767 18222.66386 17341.32595 18148.79613 16433.6141 17886.9792 18777.39228
Lys-Asp 15189.91825 16221.84608 15740.28367 17338.03279 15490.76834 16525.0178 21125.99416 22509.94898 20653.071 21103.19369 24845.67068 22496.98445 84947.54367 80271.01415 81383.23645 83922.73434 80083.50028 77318.30021 75408.90976 74463.70857 75344.15976 70484.96389 68398.10271 66960.93031
4,5-Diaminofluorescein diacetate 31126.88369 35133.22697 212365.7597 35126.24847 99936.70504 36976.90832 18656.49125 23555.01886 18701.58443 13172.74645 22770.03857 20431.56706 741.1142223 625.2180978 4235.381316 4167.217615 1493.021924 4615.778887 465.4513014 13.85535884 1150.477368 239.0042726 164.0134402 240.0141798
4-Hydroxychalcone 71170.76015 81361.47073 71365.60542 74238.29801 73908.32814 72333.27339 312207.9478 367992.0605 298426.9319 274323.0877 324443.8761 316668.9116 81.433026 443.4199361 144.5171005 243.3479919 460.0488821 492.0267739 163.7166258 3701.412778 4441.371476 181.7393112 4840.638004 276.9558859
Crotepoxide 12320.74452 13314.08432 14195.2888 17447.84748 13461.2619 14260.91973 9561.165464 5563.202733 8685.026396 4856.649957 10466.56379 9989.608793 1317.579711 1228.634578 2930.396276 3177.953295 1350.341576 1580.05448 349.7555006 561.0085834 1391.604787 1425.921771 1775.079382 1050.07392
Mmp inhibitor II 115.9299224 120.5027032 34.92360588 57.12215793 114.5362451 49.09669066 22.54587733 100.225652 96.64422691 97.58751481 17.70234734 62.57102859 895.9076208 944.4317753 881.7599977 712.8140532 531.9659102 849.6941404 819.5035887 315.9613797 312.2332048 1049.854499 357.3691393 305.3106412
Limonene oxide, (-)- 243.5071678 333.6866865 375.6319271 251.6232111 142.7908769 386.0013504 254.2086984 351.5595039 359.4319338 193.6970196 334.7110112 183.603114 8912.751582 9297.982129 8427.32826 9573.228159 8600.254143 8865.487114 9294.520348 8624.452969 9168.209043 8835.173184 8625.36763 9425.50669
2-Deoxystreptamine 8568.666814 8820.86784 8231.044895 8723.709941 7754.69964 8059.637638 6629.353189 6600.850799 6731.874834 6560.761993 7517.355346 7289.603296 904.1215316 467.8454573 216.0854351 718.4262655 585.4031775 452.9235332 58.76070404 266.2899862 101.0101618 260.96053 447.6195993 383.2376785
Arctiin 454474.8971 473641.9204 466136.47 481507.8468 457481.8075 460056.9056 397814.914 413671.1142 363371.033 397579.0018 432498.2086 407381.6549 466644.0126 432729.3464 439936.2523 461114.8167 439140.3567 442269.3306 142144.2516 132484.0126 142685.8809 137634.3967 135610.7831 140715.2334
3,7,4'-Trihydroxyflavone 3090.332114 2811.214153 2991.06408 3030.290544 3079.540776 3076.710178 4577.076971 6633.062752 4570.495727 4244.887768 4980.799742 4704.781293 110.8924303 91.07440767 82.25300677 112.1003725 52.58219071 65.64235471 149.6130384 92.72968526 235.7612292 129.9094326 113.7556415 64.9858783
Tiliroside 357102.3241 352688.9771 355246.8112 352600.2697 343349.7507 334627.4588 276608.0664 228406.1345 337391.6789 359290.0946 259024.6756 303061.1584 43747.79575 41419.24924 41537.12206 41679.84467 44512.63723 44000.19483 9992.277191 12015.22242 16087.46655 4212.462526 15964.88381 17840.65698
Clofazimine 2397.327276 7029.759129 1184.613281 6390.341165 33.42131495 4688.076425 12105.91235 403.6972946 9421.168343 13047.39662 13766.36692 54.08996926 304000.4139 236558.0539 208845.3225 217700.4647 275143.9487 220422.649 33388.71151 33403.55133 42143.04004 35713.31427 36355.47868 38666.45718
1-Ethyl-4-piperidin-4-ylpiperazine 6893.977689 7043.546559 6852.331676 7080.694117 6576.580677 6901.921506 6914.748637 6907.890458 7102.005078 6618.712012 7843.195629 7006.915458 5557.189064 7112.520008 5828.869212 7177.72291 5819.051197 6633.470347 5363.028469 5087.440717 5796.345162 4968.60812 5585.846582 6010.543218
Stearidonic acid 3008.920026 63.8698446 1422.364606 42.15060311 976.2899224 27.68101017 608.1758667 17.91471282 721.4323046 63.96030455 8.388214978 577.7650608 24214.00531 26060.70949 21862.40227 25533.39212 24904.02968 22410.63964 19753.6028 20208.09843 19947.79241 19689.39755 19032.55823 21036.11109
Morphine-3-glucuronide 59.91054309 260.8018131 44.96598521 2817.057636 3014.56543 2933.586357 109.6467882 2930.088344 42.28802572 2660.857901 2449.734901 1539.923619 61535.93442 60213.85488 57560.3145 61688.62713 56809.23739 58003.41936 15878.18853 14902.71577 13777.90122 18091.51664 16130.82567 23140.30688
Rosmarinic acid 71350.03418 36241.64646 76190.92116 77288.30882 35291.84014 28974.36754 59956.46621 59851.05843 56135.7576 57778.64615 62615.42675 71766.71662 92581.01452 91486.13434 87224.03051 85574.04637 84715.85279 85290.05054 39442.15284 39705.23977 39540.0517 37433.78154 3079.553134 14625.20138
Leu-Leu-Glu 8900.148586 13768.42908 3164.2657 11300.38325 15086.68901 11554.03543 122648.4844 142374.5678 141407.2469 138549.4885 151273.6431 127900.7726 29320.4296 17769.4681 30967.62866 16228.85826 29944.93397 24597.49425 292.8139644 52.36074875 627.0760998 1393.782422 139.1630608 193.1571768
S-Pentylisothiourea 4589.955174 4303.189556 3233.153907 3698.160933 3535.834935 3624.856873 1866.048887 1497.130815 1229.496407 1776.981639 1586.117733 184.4877638 763.9387751 461.9082183 436.2316639 498.8677511 304.1235823 821.7619213 121.189898 189.9624528 385.6933604 501.1151603 439.2060826 138.0555454
Spiraeoside 72745.22858 100386.3718 30386.83142 99009.80406 63857.41383 86078.70995 17238.09161 53584.12475 9375.455062 69681.01568 31401.62076 16265.52389 1114415.185 1174597.272 1081302.284 1137785.539 1091343.606 1111170.268 1378077.042 1271844.827 1389546.713 1289223.582 1296121.289 1362467.575
N-tetradecanoyl-L-Homoserine Lactone 70626.48668 69005.22447 73146.51704 70071.27922 71197.00418 71552.86956 70140.47737 66761.39965 66751.76453 65901.6672 67741.17996 65366.96995 62393.07208 61128.27452 62238.29284 59508.62653 56525.44973 56170.59575 83014.74485 81832.46909 79976.08953 79371.11112 79117.69219 80415.12814
N-Benzyloxycarbonyl-L-leucine 27348.09125 20087.1283 28757.91353 22265.77322 27098.53984 26035.83722 14359.54925 12253.1845 19532.67703 11678.60173 19841.60246 14897.31692 25195.58079 31544.3289 45092.86716 35316.83204 24018.5884 24434.72634 23997.77031 17595.00315 21257.28445 19365.70061 19963.61733 21133.37262
Glycerophospho-N-Oleoyl Ethanolamine 20835.06901 21147.189 20996.11472 11479.69643 19943.6537 21391.32228 24130.16134 22656.67717 21431.52529 21198.07886 15636.15113 23716.85449 50344.75124 52375.1979 28823.42659 49262.35745 49124.33103 29198.3228 39656.02598 36788.88559 40896.92775 38058.15449 38119.97493 39226.41484
Meclocycline 280016.0569 272468.4626 292328.1089 291387.7857 271918.7405 282328.0937 263341.0814 251443.8072 251887.158 268944.0718 250235.7318 265999.3102 3947.64062 2522.411786 1972.52908 2688.819492 15876.77459 10609.00543 3110.315198 675.3598173 3099.606214 1082.958483 1329.130574 3219.012285
Phenylalanylphenylalanine 795.9827268 606.4893985 896.1323681 60.08104247 725.7749808 734.781084 665.4963844 323.3002681 538.4044742 369.6937008 499.6795464 370.5444368 8130.29302 5845.603448 9058.852664 6850.815972 4226.923166 4765.526875 26247.01265 25431.47089 24972.53644 25758.67037 23389.7656 25945.52098
11,12-Epoxyeicosatrienoic acid 650.6405081 506.9790568 550.0682739 433.7198583 590.8736663 594.3186759 594.0879164 518.6070235 235.2627334 482.3285706 193.9600634 466.0313723 33024.90425 13516.57667 11453.23728 38172.12615 14673.54662 12624.90777 14934.63361 33907.09823 14599.27709 33597.27147 47039.08222 15751.93358
Arformoterol tartrate 7023.61967 6314.593632 6750.875713 6163.407558 6876.443422 6084.578506 3770.017156 2053.466382 1526.743246 2985.093081 3594.49526 1735.069578 332.6755983 479.4481877 506.4862527 242.0006397 14.85452905 930.1597928 298.9699339 51.47268994 118.7433271 110.4484511 48.17002163 80.43119224
3-Carbethoxypsoralen 40603.66643 39661.09888 39275.91929 39866.91923 40192.32148 36820.93205 34928.73679 34194.07409 30734.565 31816.23517 31925.07138 33378.56684 1256.661462 1594.26683 3928.274726 537.7392859 1731.464889 1573.094951 87.48473569 880.654919 1193.419714 1010.301267 691.9324643 856.9223137
Piperlongumine 37469.02227 41049.01376 42216.39991 42940.58605 38029.65847 42562.72857 20429.42901 21579.15381 19226.38119 20256.65593 20804.47122 19477.37247 594.2524421 344.0452705 985.8779253 2308.518189 1488.983918 904.1216664 822.8315666 1278.747742 1654.400128 1136.76382 1585.188516 1297.090917
22-Angeloylbarringtogenol C 333.5233088 41.01051431 359.974018 73.21138946 325.8179821 41.92170118 6.075633607 4.271917099 251.5843207 269.7973971 296.2208288 247.742625 4982.171415 4861.813473 4175.871401 6711.423095 4701.353744 4147.104506 1706.216448 3314.807135 3536.942018 3382.94645 3755.41971 3025.611226
Sch 59884 59775.64168 43909.18001 55856.48276 59787.29225 62945.85505 56488.61651 55166.85699 54958.31868 65851.37015 44301.20097 63862.96865 66133.85645 4924.328031 180.5131427 67.50119519 2821.868739 4175.436148 256.135104 279.9017812 118.6835558 2538.142382 2986.469342 2977.98826 3373.939175
Memantine 51304.77567 29440.03779 21027.81436 26357.61222 17795.95348 21628.08383 22133.9985 39732.33346 50413.5087 43979.05582 19277.61503 22723.47361 22811.24756 25138.53032 30062.04594 37995.93363 89872.41483 30476.80227 47044.30357 21737.89338 51161.7835 31478.61603 26689.94302 28066.29383
Veraguensin 9683.84556 5627.274833 5521.512682 4249.312181 6123.891839 4607.006726 5932.53377 4202.291884 2846.289973 3273.276649 4037.728288 5178.006095 25955.95254 23593.87506 25733.15169 25330.17226 23651.50313 25573.34491 27840.40042 38951.24448 26262.94208 34542.15508 29118.79383 33824.36892
Metoxuron 110855.6332 100647.2878 106535.7407 109658.0447 110234.362 106145.5892 65746.3373 71276.3063 62693.15528 66543.94261 68294.90295 62021.98893 1333.128698 422.9548683 547.5708316 400.6952692 3948.631671 3513.795926 3085.700649 251.2557264 1163.649109 784.0169606 188.6838004 1381.325516
(+)-Maackiain 32764.83666 34846.74737 36770.99783 36245.26079 33279.55172 32994.09189 41553.09979 42280.42224 42174.25053 46294.22502 40086.29047 34039.88321 24550.39711 34064.44196 17806.66183 25799.84872 82254.60197 30185.80439 47131.60873 28780.95967 17071.33227 39464.9929 35980.95672 60966.73792
Dihydromethysticin 89835.2653 91719.82163 90577.58946 97497.67424 84458.15926 86866.33524 76148.71229 78052.23455 72682.09069 74735.09155 82210.20344 78907.39544 311502.9871 299049.7302 279792.4006 304684.8009 273298.4586 291193.6292 37693.81162 35011.96056 37420.7367 36811.28787 36096.61066 40067.03943
Enniatin B4 45.65539591 363.7417007 337.9708824 27.39343458 17.60974904 413.1507142 77.95026009 18.26685253 407.4403846 450.7728067 531.257132 453.0754676 3136.411552 3912.184065 3385.614385 3769.394285 3611.680385 3580.266309 4858.303943 4412.485489 4237.359837 4276.84929 4328.714166 3983.361749
Atazanavir 4288.921231 3243.741968 2636.06066 2986.487251 2787.462725 2754.422319 1973.103463 932.5464945 1002.255005 1696.176224 2010.012402 1748.363788 7295.626637 6558.605029 7056.501557 7923.273791 8440.111165 6687.37148 3988.647394 6488.173181 6705.941501 4949.929767 5827.762734 4386.977601
7,8-Dehydroastaxanthianthin 473.4715579 383.8588469 330.3169921 441.0332734 426.4842362 694.0178098 810.3964573 612.6995413 744.8798851 674.9985692 485.4810049 615.1343961 5918.905184 2875.811969 3797.453356 4795.991461 5776.627577 5129.996099 1206.222814 1635.323549 1001.506572 1486.405318 1201.549289 1109.574269
Nicotinamide N-oxide 481.4730271 564.5983873 738.4386163 673.5635652 372.4227777 475.4982825 719.380354 841.3380731 1001.730505 953.3223704 379.6692242 659.9989296 979.5990586 640.4356715 999.0327455 886.5561525 1115.442257 774.2412797 7381.846808 8746.802511 8127.443951 7705.968468 8183.608395 10464.08909
3-[(2-Chloropyridin-3-yl)amino]cyclohex-2-en-1-one 11602.20586 9060.921877 13063.99139 7906.783498 14015.6188 9278.424146 7189.083201 8591.770623 12956.62459 10696.63724 13362.3141 6500.207558 11534.20805 5354.423092 8516.849125 8963.454888 13268.56346 10256.23812 9382.687518 14923.16717 10881.01773 8945.29808 10701.23816 14687.89185
Sulfamethazine sodium 4133.229679 10204.12481 7517.131297 7443.561009 6187.360528 5783.219323 6127.014732 5988.32017 5863.444923 10237.1563 5639.521018 6356.416977 12854.72727 4224.276068 6366.090604 3314.824989 1054.27032 3196.158126 1583.315797 1971.581886 2575.568044 1416.918936 3379.171851 932.3374535
Loxapine 3757.517693 3642.46428 3549.14801 4052.751203 3461.060127 3274.31132 4385.506874 4629.163329 3900.220651 4033.159504 4765.516185 4685.644164 987.6965468 1855.063677 2738.466932 1471.878635 1187.602084 2089.401092 1467.456592 479.2291922 518.7973468 786.1648468 532.6258178 117.9773582
3-[(O-beta-D-Glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one 1938.5187 1517.585062 1316.387253 2022.786828 2025.33954 2359.645481 1856.513762 2117.18413 1800.354428 2721.227455 3349.09369 2641.220177 385.5500719 254.5668638 324.9055183 238.1494 85.80558507 163.5729439 726.4518159 376.254122 299.5013125 1046.264752 559.1279821 297.2943104
Geosmin 863691.2408 862157.3481 836351.8442 875141.8754 835919.591 819522.6608 1537253.55 1629111.275 1570490.257 1435121.023 1756250.228 1744291.82 553568.9753 96214.47426 543104.4206 82832.63606 68280.49638 82072.9789 22932.07742 27630.02259 25756.56156 6985.890776 22531.58417 14292.41087
Ovalicine subst. 327.0641544 320.6865496 373.4776009 402.0451749 360.3742474 169.1439296 756.0797838 550.2573996 621.0212334 810.3535622 1006.687363 746.5273347 5132.71712 4654.454138 4341.221777 6052.973317 5206.906218 5181.600416 2047.983252 561.8500131 1559.063289 1295.732956 1382.629157 1224.175532
4,6-Diiodopyrimidine 23616.26794 19996.301 24873.79637 15458.33434 3810.521184 27330.18032 44679.77081 33326.21326 48476.82889 46524.15064 51333.0554 34694.53457 218997.4319 229891.727 223066.152 227987.4729 230566.8475 225189.1426 109924.1236 94123.81068 63413.78323 58602.20484 105742.5944 549.4025517
8-Hydroxy-7-methoxycoumarin 36083.54275 37590.78314 34039.50175 37952.85673 55519.23204 41041.08488 144131.3741 161248.9042 145268.038 146338.5284 144282.9427 147996.0299 1581.33267 4050.498824 2930.711809 4454.946907 2581.991446 1776.187966 2830.26986 607.2446465 1191.440536 1538.274523 1451.782543 936.3740721
Gly-Ile 152256.5197 146984.8157 139488.7443 163506.4755 147622.6569 141255.4062 115153.2965 113035.168 104436.4761 110229.6499 112479.5174 110179.8961 20285.76371 13376.86978 5730.863499 8452.716953 24239.05763 11411.87368 4112.931917 4745.862469 3502.359333 2016.174863 2336.88571 1470.075649
20,26-Dihydroxyecdysone 3946.506367 4656.247253 5118.914469 4443.562381 4900.614324 4646.150212 4673.54128 5344.162281 4546.35491 4183.102808 3365.833885 4689.51061 8584.134508 8951.016971 10013.78067 8903.933341 8967.778862 8391.185776 10208.53292 8801.002135 9843.853777 9751.820329 8158.308086 9865.659305
LysoPC 18:0 4910.884758 5764.242996 3418.749335 3646.425301 3789.857012 3303.043839 4776.112648 5391.205204 5349.534895 4923.847746 4185.407859 3212.207874 18489.54473 17137.10612 18522.90901 20772.53508 18660.28983 18097.45612 12801.22417 9577.307911 13800.28337 14755.60902 12051.67564 10598.6669
1-Methyl-3-(2-thiazolyl)-1H-indole 147915.3338 142995.7095 139743.2399 150195.527 139454.2989 142713.96 124277.1654 125490.0343 118424.0775 125527.7696 165319.9499 121108.9648 2710.66124 19.20691489 4708.607803 3965.106562 429.5463509 3565.407487 152.2837512 98.3669984 1936.13255 6674.144403 4325.37872 2028.018755
Methyl 4-hydroxycinnamate 6654.338641 6999.742168 7863.823944 7242.713032 6769.976185 6701.786018 8697.982563 13766.89633 8648.892288 9228.693382 9182.554742 8708.996464 94045.74148 86256.08265 89166.95929 86265.26378 84375.13733 86887.70143 117440.7683 105447.5794 111228.9363 113002.4709 106848.7528 114225.6958
4-(Dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]-benzamide 7966.066509 7481.299319 3199.219952 7702.370585 10286.52574 7320.686622 8754.025345 3196.562524 4351.048517 3730.886236 4551.969536 2564.920831 2086.636562 1978.472098 3253.497954 3098.006188 2574.676944 5574.432459 2503.540831 3952.617449 2488.585587 2932.047554 2846.331075 2622.23698
(S)-5-Amino-3-oxohexanoate 161.5790806 169.0360697 169.5768389 257.5999371 118.3874923 34.80149314 281.0425266 150.0822856 517.9888149 123.4102591 234.6017362 527.7764348 1258.926371 316.7895612 869.7654001 315.0817208 581.6883742 447.2973404 1021.895674 1203.013199 2644.678018 2090.606193 2914.622452 1351.556001
Secologanin 28154.78103 27309.26573 30064.96735 28790.10884 26092.99346 29478.62935 27603.42745 30349.63541 27969.73987 28649.48366 27714.3137 28025.97593 4238.930624 2955.790216 3036.349031 2026.075224 4715.382655 2888.30214 1471.684435 2285.064508 1257.147824 1078.887808 220.0904856 733.8002085
Lopinavir 3000.357443 2313.061402 2715.608431 2951.243573 3064.174516 2925.910582 2485.593064 2809.5271 3504.529972 2693.284405 2519.335983 2403.781775 2725.532488 2793.55318 2512.542595 2619.311634 2501.685942 2702.92166 2549.002929 2692.065876 3055.536572 2463.696878 2474.469954 2781.412656
DL-Homoserine 10000.85138 19247.37823 26555.52725 8361.325132 21585.90489 12371.61902 54187.42965 24804.76338 8041.343749 46713.49848 24039.07796 20778.99093 3571.71529 468.6412316 583.0045193 3614.478991 1959.538484 3485.65133 9997.110893 11655.03461 5737.637937 10301.75493 1757.646985 12563.87643
5-Hydroxydopamine 2681.431771 4513.977675 3356.013223 2850.461615 2912.75059 3582.901033 1111.446578 1161.066098 1187.721115 841.9888785 865.0348144 1228.47117 20326.40706 20304.29143 23812.03601 23550.92454 21911.57474 22376.20627 27760.97351 25347.61511 30237.56292 28083.09172 27130.5536 29814.93309
[1,1'-Biphenyl]-2,2',3,3'-tetrol 1276.858954 888.9062254 752.5405895 298.0729989 1898.474717 1264.001487 616.0547906 1284.067547 604.178329 787.2728411 627.7876329 578.7720059 5913.876436 6440.965551 6575.732629 6871.754047 6291.50382 6639.417574 14733.88106 7733.357925 13800.18771 8759.824233 9225.25414 9715.798932
Dolastatin 16 2633.658826 2157.364738 2209.033019 2196.298507 1692.499833 2493.781596 2727.935824 1815.300786 1612.82832 2940.057201 3763.511548 50.06322325 37424.27494 3104.301345 31570.39464 29573.62314 26223.26186 44555.82775 18511.65263 16413.03553 20032.58216 16552.31474 15322.97321 18954.23364
Tipifarnib 1114.001137 1473.253775 1541.760886 4825.264881 1251.208683 1703.018457 298.438262 174.3896976 2915.909538 1838.915209 2347.800978 2230.234218 30070.88687 22370.44239 25076.29579 14913.97674 23564.81359 24901.54829 7159.848063 21938.22891 5398.871043 28449.8421 23311.43095 3945.604733
Mycothiol 665.8018956 2467.28587 2301.600598 970.3902579 995.2628678 683.1262145 8500.717079 9627.392262 10245.15774 10517.73146 10400.32378 13446.29933 1631.7629 1311.635303 1777.885406 1453.91187 1548.028793 86.33470619 321.8961652 253.9827373 431.453778 461.2958646 263.7332146 340.4196861
Pomalidomide 2612.485331 2795.015714 3706.493835 4292.539032 3278.986701 4049.118024 1288.410991 1978.290171 2057.194859 1999.122996 1486.661784 2346.434959 547.7091134 404.4641588 570.5868012 625.1167983 605.4386306 803.675951 195.3068692 119.5167042 133.6090964 381.9594129 227.8713234 147.9774181
trans-4-Methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid 653.1243355 513.0426633 513.1528921 269.4350191 600.9061548 721.213318 536.9709944 554.2759222 611.4717404 609.3428474 394.6216686 275.8282311 691.9333738 953.4034317 627.5834623 629.9040944 904.7432667 987.8820279 19289.79035 19114.11104 20469.69782 21285.84435 18752.12989 19289.31397
Atrazine 1676.405389 1610.355964 1539.60629 1755.648072 1479.68298 1484.701357 3769.121876 3701.224944 3500.14332 3988.299831 4378.748114 3812.833975 19.62798906 21.99559432 9.534113245 356.878287 19.59598102 7.99846611 136.9446647 67.05077713 12.26960153 8.158370629 92.22993392 8.516701898
Salvigenin 9785.392854 13980.88842 12043.84751 4607.638357 11873.00649 10312.07264 12230.38378 10628.4704 7083.33554 12976.56411 10695.6991 7629.49426 9075.105731 7899.09687 14492.82182 20787.62605 8221.206907 9916.930308 9537.156259 11260.11922 19203.36119 12491.75109 14057.19537 11820.13469
Acetamide, N-[4-[[(aminoiminomethyl)amino]sulfonyl]phenyl]- 371.7924845 568.1403716 253.8133475 246.4126314 186.8098847 155.3929046 293.5076124 324.7134191 302.723175 128.779214 755.5463912 73.98986308 1268.50641 82.04330452 311.2237343 64.6403292 84.52994322 254.4930031 2055.82513 7150.135716 2057.309957 6740.25169 6485.779498 6881.584804
Prosapogenin A 52.19773882 53.12299997 12.78678692 12.57607018 49.48539732 16.34650121 26.90860967 31.5454894 33.05296781 5.081965442 93.13868594 8.946158898 588.4606426 652.5517732 517.8895027 801.8629769 630.3826063 513.8465554 45.81639246 203.3435603 21.0539325 125.6206098 244.7889152 67.61141393
Ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate 49583.73055 52528.38975 53287.50854 58646.06081 56299.32631 57659.98763 61738.96957 53512.36257 79482.67633 62188.84352 63608.16818 53659.20797 5780.164789 3407.300168 3993.98066 4754.10256 3913.961054 5174.653683 734.0250025 4417.377556 186.4313278 4420.179569 3304.710008 531.3539009
Adenylocuccinic Acid 7534.285422 8607.118678 3381.780328 4385.081836 9396.831749 4033.368042 6017.854354 6994.867467 5408.719346 5834.011876 7610.694105 7653.735236 2363.790137 2450.634317 2595.901311 3115.867337 2482.735358 1408.129724 378.4654057 104.6443576 300.2899209 65.82892281 102.5976267 72.25221353
Wistin 718569.6441 753093.4787 748043.4813 755153.794 728576.2758 725715.5457 560625.8853 553307.7051 547612.1261 576362.0644 583787.314 571309.6422 1428079.448 1555451.166 1384268.189 1536297.246 1573024.556 1492754.218 698213.8476 647387.1644 697611.5056 697372.0731 656839.2723 700131.442
Oryzalin 761960.9592 718747.4962 719412.0828 732564.7504 748824.8622 715447.9116 493732.4554 464207.9286 457561.8644 464569.9204 475819.7298 448259.6592 206794.7564 199886.519 190012.9153 198793.8804 191069.8689 196962.5946 40765.11098 41059.03528 42867.48121 42286.45324 46248.2539 41437.52749
Tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate 3693.717824 14533.00046 10817.42403 13221.46615 12958.61494 10610.91941 10071.14014 10610.03798 12349.08641 11794.96915 14765.79664 16052.82942 8153.33656 8179.02733 7612.826645 9745.676946 8307.770259 15017.8103 35546.71016 23869.02624 6611.920313 25976.94305 24210.51222 6374.847637
trans-5-O-(4-coumaroyl)-D-quinic acid 6949.793778 13970.32959 12122.32973 8424.709936 9340.00971 8253.274286 11644.36363 7792.656509 5327.08903 8248.00497 8766.396068 12056.6289 17324.26735 19472.33637 18660.80881 41553.32105 21092.00955 42768.47445 15624.39278 19288.66133 20171.15814 16203.1694 17065.89901 19608.83743
6,7,4'-Trihydroxyflavanone 4173.24924 6940.608314 10099.33123 5905.398552 9710.799693 9361.359492 1169.417977 6435.757578 38581.10114 3869.133702 3999.006786 1802.183691 33285.09153 32818.94132 32926.10869 32551.2316 31998.12798 32150.93829 25615.57292 24205.75018 25064.6618 24850.83847 24867.89561 25050.66232
Dihydrooroxylin A 3885.051942 3499.252736 2781.769612 3548.866094 3715.173668 3878.115608 6469.32057 6827.762545 6297.743582 6800.205481 7377.825891 7415.172573 483.2032062 289.3287247 21.47960084 369.8981759 296.0035967 309.9309731 180.7154515 52.0600187 184.6135111 121.5366523 83.05012364 204.2170962
2'-Methoxyformonetin 64721.69863 67646.17102 65175.88211 69158.16344 67260.7721 68896.09975 73649.66011 71275.6624 68797.44246 75783.27776 74436.91229 73105.72722 110876.8036 93352.35587 110963.1456 98599.889 102140.2747 101754.3605 88438.86009 86701.63566 89450.82791 75856.67465 85216.94576 91876.29089
6-Deoxoteasterone 1610.23274 1307.376858 2032.047899 1384.397911 1583.424074 789.9273277 3838.313481 3384.230455 3417.518496 2845.672397 3449.882926 3513.253893 317.4607958 299.065931 275.9894034 114.7254426 194.5934743 218.249981 175.5194074 99.52597171 140.4411095 113.9442462 70.1892631 107.408766
Corynoline 73846.44623 105708.8917 107041.775 86092.8391 95174.57101 64300.34979 42659.5785 23832.49378 35284.62666 37644.16849 37252.00474 32010.3231 13.90323018 82.90037627 85.63136915 48.35869022 6108.296229 16.70867644 46.34442479 40.00419889 6.797144365 1833.426133 4.325451326 3630.176906
6-Benzylthioguanine 5734.229906 6479.364328 6481.759663 891.3627623 4748.139221 4941.785992 6990.620418 1315.928443 6714.304649 21062.32671 5942.576322 6963.96828 13102.36154 1929.068301 3709.843947 9902.443715 6402.330328 9460.917371 7838.915597 4316.312352 2176.785818 5751.387719 9386.073769 3704.03493
Keracyanin 2496318.203 2524081.872 2531166.75 2806060.243 2305436.316 2546666.678 1138980.566 1287036.823 1106571.139 1280857.809 1198181.005 1250608.798 188786.128 192993.3812 69288.95102 209988.4042 194736.444 210270.5027 152910.9136 158846.6103 25772.40842 150753.1412 151354.3209 156859.0883
Sinapine 49227179.63 47721302.21 48952275.91 48627462.51 48250619.52 49379201.09 51034233.42 49979075.15 47151689.66 49957470.74 55376710.26 51072760.06 24298024.84 24305077.36 23714450.91 23793495.66 24063063.66 24315585.78 12284862.74 11363518.27 12716666.6 11527707.94 11563566.33 12657599.67
Methabenzthiazuron 27421.40498 27277.24739 26817.14654 28122.39606 28725.12354 36605.29525 28676.5743 28986.9908 28940.18411 28793.03561 28230.35787 28238.74482 21971.85386 18373.68857 26374.90242 20102.77468 21573.55155 21632.59605 13687.39495 9467.739372 855.8893696 7125.60305 12393.71658 1840.569655
Proline-Hydroxyproline 977928.555 1684978.775 937851.0572 1622759.954 1613538.354 968445.8334 1254115.407 1562914.509 1182860.802 1497355.705 1474052.672 1269141.948 2178198.277 2182247.852 2073804.227 1994064.352 2083171.691 1934939.314 1452766.792 1408242.889 1632355.312 1416363.742 1443945.65 1457255.919
Artonol D 12941.6748 11985.65203 22523.26825 18245.87998 11735.49149 29055.85749 4328.941935 1082.515769 5501.987185 5502.168068 6512.286525 2938.564663 2874.055424 2462.855702 5.030815426 2258.040838 17.00060458 2661.378791 2009.755668 15.03529985 8.918278495 1152.88888 1532.567252 30.18471006
4-O-beta-D-mannopyranosyl-N-acetyl-D-glucosamine 2404.798425 2663.359348 3560.901314 2523.706344 3026.514232 3238.394269 56020.02503 63446.22984 56106.22567 70825.74605 66478.3716 79319.98402 21672.2702 29188.54793 24482.68678 35831.46948 32541.40782 36047.4399 109.4407659 170.5736951 252.9202204 370.3629778 30.08408586 124.0010355
Ketamine hydrochloride 18632.32647 22321.48525 22412.66708 22066.76605 18794.04473 19947.54947 25782.77418 27434.454 30496.32871 32257.91736 29974.10763 34741.1014 1460.723148 846.7031544 621.8773557 1449.750145 1347.236341 435.7762141 4825.009403 2145.445623 3204.500006 2617.295318 2338.048709 1218.786352
(2R,3R,4S,5R)-3,4,5,6-Tetrahydroxy-2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanal 960.7570096 861.663249 657.3203352 285.9654979 623.2128321 423.5844907 5307.138463 588.6101803 1594.216096 266.7523577 2130.447814 427.3608345 38404.66611 43634.34636 36802.80262 50803.95099 55658.89159 67335.14224 21491.35153 12790.9353 5428.337067 12052.83452 11036.98608 14124.93575
Psoralidin 12756.42661 11990.10325 11092.93668 11354.81348 12003.9679 12383.34025 10581.23078 10834.75158 14783.71562 11114.1913 10528.5364 10402.57624 10308.25482 9704.167568 9040.187921 10551.2024 11070.9756 10140.73134 11418.04767 11213.87128 11354.87062 10730.13754 10924.75464 10738.7992
2-Hydroxyethanesulfonic acid;6-methyl-7-nitro-5-(piperidin-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione 5331.423899 5130.774176 4552.009637 2689.008319 4344.831477 3285.885628 2471.585258 2236.684802 5285.638152 4798.746151 4862.080052 2283.783457 5585.887207 4802.040797 4787.025111 5008.938168 4526.460792 4509.71751 4187.977526 2607.216665 4519.463302 4773.392334 2950.578137 2349.869433
Quosp 17241.67563 36243.80747 16639.8806 14616.78071 15489.96857 14677.22198 11260.7975 27358.53684 3430.16825 7862.064654 7079.069907 4934.450678 163450.0449 153249.072 155733.8323 294379.1956 160099.2091 157950.8935 228873.3933 220533.1423 235583.4152 220771.3111 223283.7985 240565.2157
Echinulin 75.07625563 178.7411013 154.5725377 192.5898298 258.8787604 170.3196991 123.2966144 98.79803568 126.3292642 71.89378428 87.10587073 75.8378781 74.60464787 114.8384757 64.86581401 257.1453071 446.7407049 339.8177863 3379.928396 3652.220118 1190.29698 3877.095173 2530.886433 2270.376955
3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid 660.2152843 810.761595 382.5412682 581.7250421 732.5874031 784.8093297 2580.342824 2433.263146 1994.252236 1885.389145 2374.402634 1962.74042 80.49662105 67.86900133 107.7156861 44.30996653 231.8889827 51.90581189 442.6775764 2026.011933 279.9001668 406.7028912 55.59867348 2288.353483
Salbutamol 133.3450795 253.0195628 45.30287493 293.631104 331.0135979 289.9765845 100.6623507 101.3922222 264.5009241 313.1606114 436.2936058 31.43093901 5663.810617 5955.630605 5030.969718 5793.29719 5971.933322 5993.758069 3608.798095 3290.766931 3841.122319 3531.393999 3547.667853 3744.732463
Piperazine phosphate 3950.726901 2372.030965 3738.699952 5536.147824 1995.011327 3089.273979 4329.461111 4976.523993 6705.793538 3974.382899 7435.880301 6240.803573 313.6515536 446.3929865 589.5693733 445.8761449 163.5256682 145.8013303 466.5125443 138.1992174 36.56622184 426.9463967 261.5242416 470.3988797
2-Amino-4,6-dimethyl-1,3,5-triazine 298.9840424 127.6705187 262.1769772 198.1431675 229.9109009 232.7306877 113.4458451 41.70338912 85.60934529 150.9184997 110.9422267 150.9300654 706.9984195 1164.894665 1142.605436 1371.929683 1343.062937 578.5314126 243.8362654 2113.829408 1326.606221 1803.998742 629.9418553 1744.688384
Loganin 1351272.307 1339862.355 1304618.229 1305386.187 1368979.044 1352810.927 1258466.332 1250917.245 1208385.663 1349750.372 1269829.449 1230223.738 410425.4759 392357.0467 422441.4483 389230.6052 426450.6563 454682.3065 198919.0368 214564.4728 200067.7799 224015.5398 168861.0499 174835.6878
16-Glucuronide-estriol 16239.6135 11173.78399 9472.619382 20717.43868 10225.66859 10323.34998 6896.393526 4910.236766 6172.706174 7255.711615 6609.174514 5760.856427 34569.85051 33419.80227 31293.44706 31855.02333 32451.43731 31115.74095 44443.48861 43027.93492 45725.64969 45461.94463 46048.91086 44004.87076
Undecanedioic acid 165.0745388 336.6285295 325.2083528 58.56183707 227.5378 61.78557784 247.5605675 191.6983103 42.85513081 115.4596068 184.2155625 173.4494091 7428.894488 8257.685218 4759.181864 8125.512778 7513.228674 4396.623716 14686.59894 14659.07101 14664.20403 15020.66715 14368.61971 14220.10719
5,7-Dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 80488.92777 72847.74109 80249.6789 79381.63032 132198.1307 80430.40722 88214.48406 89088.00907 96894.10605 91873.40027 90135.74795 99806.38973 32576.61099 35350.85039 30972.30441 33208.25871 56759.75261 31595.00952 29309.23191 32846.7806 33328.49381 31570.9384 30392.2936 30531.80244
6-(2,6-Dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-D]pyrimidin-7(8H)-one 18420.49076 19512.09064 19432.9057 21777.14013 19625.38927 19829.87551 10214.53328 10580.9979 10623.39151 9726.694506 11100.27797 10557.44074 13352.71928 14896.97002 14376.41569 14462.43913 13650.19846 13570.22103 5529.661066 6198.686657 5661.836314 3162.87198 5935.903809 5855.793769
Glucoputranjivin 316.4742348 816.1423848 459.6886392 1020.511334 518.6557056 133.6516089 88.49138957 283.7680787 124.4604829 868.473999 182.7244437 166.7124085 6824.27432 7468.68219 5650.901958 5935.891981 5762.213234 3895.651451 2006.021675 1716.271673 2046.307453 1641.433489 1855.404885 1456.070183
N-[(3s,5s,7s)-Adamantan-1-yl]-1-(4-hydroxypentyl)-1H-indazole-3-carboxamide 935.315502 989.5591816 737.1135814 1120.878187 953.7894043 936.6288385 226.2567276 359.8691489 272.521846 105.2679264 57.29874571 866.9595521 51.29422424 82.08903958 18.97242305 106.4647761 41.41007944 19.2421222 22.06726056 50.25668635 51.08874846 46.39928446 51.66922373 103.7875636
Leucomycin A8 6396.107 5811.80771 6736.512969 6499.265586 6638.13462 7070.276947 5950.281518 5387.080079 5460.175715 4981.254089 4745.750549 4519.856237 57594.67579 38297.98674 40572.00624 42721.38931 46526.62033 56018.6669 51618.73426 53639.88333 48638.90025 75475.80048 56768.26974 57190.5526
Ethyl 1-(propylthio)propyl disulfide 56242.10002 57118.58852 78471.75535 79195.65401 61746.17677 58015.40974 21359.45539 21703.72447 40774.69043 1441.054308 22258.74797 25722.97118 2242.513456 2405.112442 2022.265041 221.0666048 2782.090641 35.53724788 1035.14571 1314.006539 1144.438656 886.0896214 27.21966177 17.7749082
Uroporphyrin III 47091.97201 50431.29744 48884.46138 52623.90948 46070.62596 45448.57945 59320.68898 41361.65085 41618.79099 40932.03601 42494.18566 40808.09542 79.42007826 455.9045794 807.8475287 475.0075179 2538.005587 1949.94679 601.7000742 831.2994278 133.3145676 691.1868348 338.1400921 149.0190969
5-Amino-1-methyl-1h-pyrazole-4-carboxamide 22.49848187 99.56859931 81.26537636 16.74023294 27.93956049 118.2164798 90.36545812 85.50739862 158.9326832 39.92446104 44.09738989 134.8052459 1205.0625 557.0797708 917.5767415 796.3215024 736.686835 471.9107867 201.4069248 589.2518219 2116.059921 123.1551701 1124.139085 1776.093228
Benzenebutanoic acid 76360.46434 76476.03177 76410.99824 77264.17813 78126.81795 153904.8351 72394.93259 72503.4403 74173.01712 78253.93218 76591.4074 74911.61677 18054.93436 17608.57596 16024.76065 9618.867197 20408.07686 21021.17807 3438.124825 4224.857257 7351.093884 9316.131802 8031.644353 4194.079031
Arginyl-Hydroxyproline 158.6949185 344.1624632 63.28900296 221.6066569 276.5829014 245.2221203 691.8371461 447.3689752 1479.464174 556.3833295 974.8483911 730.9506032 10687.67871 10822.01016 10344.47563 11375.39538 9798.679419 9838.440895 11436.29963 11542.07256 12995.94466 11139.87815 12743.61086 12040.96461
1,2-Dilauroyl-sn-glycero-3-phosphocholine 4421.53807 4395.659026 4292.315756 4557.089726 4153.223524 3990.160033 4040.580626 4074.880295 3625.35066 3895.231489 4713.709226 4001.752359 14352.54828 16498.70068 13868.06627 13409.08369 15296.21612 13075.0276 9698.044393 8594.033993 10131.86663 8863.34454 9515.656323 10182.36072
1,2-Dimyristoyl-sn-glycero-3-phosphocholine 26.76397128 808.0560507 97.26444919 817.8054126 441.0194184 87.14636302 522.2315099 747.4284276 642.8474573 585.7339449 48.30634886 21.54190513 10734.80017 4496.532942 6052.900749 7757.705906 5960.601243 6251.240265 1175.824504 3349.93699 3086.046235 6078.196815 3486.021128 5654.416131
8-Propyloxycaffeine 502.4329934 616.7866841 694.7274529 686.8860088 1150.06578 470.8916185 507.1359332 498.6741407 405.4480946 621.5026404 543.1169184 194.747653 1454.919912 1509.423968 1073.355043 1349.781712 1192.655794 1298.826816 537.7959127 608.7482217 295.6084498 546.9862101 314.9786789 684.9191346
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline 121718.5871 128559.6448 143092.6976 132075.6275 57245.8077 139999.323 140861.214 134300.8183 149620.3011 129878.1436 138948.837 79403.31398 37740.97305 39268.80972 42689.58394 44601.14697 42556.30214 40326.27575 15147.21298 17531.5719 14600.74787 6829.185904 18450.82535 18720.75518
Bromazine 125963.5096 125101.7462 135340.5055 136399.4693 158722.0097 131484.0378 111788.3059 114593.4418 113529.5032 112779.9476 116216.3083 105685.3211 18521.57252 16941.53361 15571.52438 17323.98823 17350.21828 15936.38199 37.76685292 4675.702814 4698.375522 126.7110665 4254.18117 5541.271211
2,2'-Biphenol 3012.485846 3071.46748 4705.687932 2610.891095 3376.843005 1834.451028 6610.713943 9184.610188 3691.484514 6263.72244 6682.267733 7440.865174 93557.39962 50037.32745 54869.85208 50870.76927 85079.96072 48776.40326 8593.573148 9044.604549 9325.883466 9612.155756 7651.765907 17061.87687
Bupivacaine hydrochloride 1007.670453 813.2601527 1486.414693 1264.261403 1127.79737 1288.00749 2108.562839 1218.656354 2018.059623 2038.866371 2379.028364 2243.387041 5531.274764 4416.001921 4048.653449 6701.907163 6881.465379 4599.636983 1521.333663 2919.837037 3970.39479 2156.88855 2657.005492 2724.779071
3-Methoxyphenylacetic acid 22077.9117 21579.47463 20506.23115 24057.21746 13515.40342 24802.05559 21982.14031 15635.00238 20864.35739 19122.40312 24343.53103 21708.17503 54919.69549 56003.61878 54964.94188 50253.95945 53759.74024 53674.15084 8588.555375 8511.397778 7790.84101 12977.1157 7279.451317 4565.396013
13-Apo-beta-carotenone 382822.545 323116.0072 214223.7875 957512.3487 253293.4919 283557.0282 293160.3329 276443.69 298465.5014 174456.6513 198892.7464 174351.6475 175093.8912 28595.18497 254664.5558 115910.02 100591.0805 161384.765 225480.5006 6218.18869 2554.865505 1214.780349 151279.1727 91457.6926
Phytosulfokine b 56607.11332 57079.65852 53647.09301 52184.39073 52522.94063 51060.65385 23108.17599 17650.06196 16498.23642 24114.30575 21649.67414 23957.47629 1873.469773 476.5181774 902.7491852 1740.574357 990.993898 700.8731715 830.8383918 402.6079167 154.6905645 357.4192786 1853.055858 382.2603369
Justicidin B 908.347308 498.1990247 7585.753558 17383.83732 17033.28842 1782.74485 995.6692611 538.426167 12588.03664 4629.616193 19595.81396 580.7000175 279928.0875 290788.8269 254134.1651 287436.5328 272483.8587 286865.1667 182120.6888 187033.5552 184610.0566 177472.8675 178187.6385 192859.9069
Bortezomib 2126.06224 2992.710671 3368.560397 1935.083637 2750.828943 2632.402955 2932.369273 3210.513435 1303.408958 2201.168456 3127.821609 3100.901154 7676.258446 7713.355975 6991.284819 7222.529061 7345.153438 6882.59739 2032.976712 1594.665825 1727.000704 2985.268832 3024.357402 1873.007266
N(6)-[(indol-3-yl)acetyl]-L-lysine 2701.143462 2604.653629 2188.456827 887.3073634 2215.321166 1213.418948 2752.185601 1638.455255 547.906461 2233.412104 2262.626213 572.5081748 5631.963913 7189.937803 5432.253731 7628.99383 3487.029816 7515.55273 6317.640837 5257.445604 6138.50417 6315.018633 5964.296007 5376.02236
2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine 32.82103168 22.03801695 35.46748274 33.98515958 58.5871564 45.9065371 14.94247689 27.33019483 72.80443238 23.45500826 19.17635336 29.69843441 31.23426832 101.982893 444.537694 149.9412993 66.68153618 151.1590305 984.9549165 1071.540945 1270.047041 1263.417329 1159.93927 1256.368077
Taxa-4(20),11-dien-5alpha-ol 2676088.485 724864.5004 645920.1135 456224.2636 460613.46 438306.6393 298996.1733 403860.1848 245113.8725 17462.6906 229025.7401 207788.2401 1835931.585 394831.4907 660465.063 730022.5168 735995.0169 718964.9083 604208.6035 2377020.679 1010340.781 1488902.077 943915.1792 929198.2338
7-Hydroxywarfarin 1559427.905 1549222.774 1589771.991 1591588.777 1548226.348 1580707.833 1818926.945 1682498.648 1727566.157 1879473.224 1953151.947 1975097.246 1967934.526 2060814.125 1977716.377 2002034.878 1850811.515 1895258.545 1620415.953 1596278.712 1616014.366 1648025.095 1592746.191 1591704.975
D-Aspartic acid 209827.0577 61384.90102 227639.1176 240115.1407 205061.4203 218436.301 301799.4611 290202.9838 274524.5278 287850.1989 336975.4267 296104.0235 28395.3561 65526.60659 71706.14819 70223.82218 26171.36193 72614.97406 13412.13075 33775.1228 22714.33906 37619.413 34167.38452 28192.83996
6,7,4'-Trihydroxyisoflavone 187566.3512 198955.4419 201197.712 219774.708 279843.3405 208290.1996 177741.6054 181696.1098 392901.447 204371.0989 372965.0986 309166.0127 243995.7444 280131.6665 226960.5934 298944.8847 334923.4777 287573.7198 249174.0502 220679.6516 245769.5226 228539.7455 299520.6333 258206.8005
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 2247.947877 2044.684366 685.3742526 1066.770699 1969.019975 2026.367982 2221.549131 2244.495894 2495.543849 2626.642406 2552.052676 2614.404262 2861.40815 5396.404743 4285.910196 3700.150998 4099.390065 5605.45532 4134.460822 3336.167119 3562.599267 3189.027917 3920.929655 4870.894387
Avenoleic acid 34368.30671 34476.87304 38883.44102 41526.70025 34522.14792 38857.56814 28260.01642 23496.87928 23092.87452 24163.92201 27413.91283 25527.00317 672386.9077 654117.7563 695480.3508 653109.4548 634569.7714 632377.1005 1111185.568 1048532.202 1113658.637 1027705.263 1102954.254 1111185.267
(E)-4-Hydroxytoremifene 7448.843969 8850.519534 7622.543894 9072.134479 7454.598089 7850.126231 9422.593787 9974.462872 8827.01994 10553.29758 9854.533517 10191.3172 971.6513056 2219.716651 1803.381261 116.6970577 1260.237561 1614.448404 1406.575332 923.8023096 1429.69515 316.8833541 675.8194916 1632.511213
N-[(3s)-2-Oxotetrahydrofuran-3-Yl]decanamide 5489.00925 5147.191895 5288.001964 5500.602719 6409.847042 5731.449525 911.2785987 1123.091589 552.258568 585.3052501 614.2178363 533.8387017 30275.37948 31343.73591 28517.52089 31335.69595 32847.03316 32363.37019 21805.9391 19752.75426 21048.98392 20816.13735 19344.2881 20541.4238
Floionolic acid 39146.19175 39534.18121 37482.55333 39197.35889 39364.9175 37659.06057 33767.3249 35781.90917 35228.03852 32564.94476 35528.3702 32762.40084 50889.25439 54864.80721 42524.0112 53671.64838 49128.94195 49028.64928 42394.6094 40399.12783 48909.20527 62619.79787 39073.73443 44004.28603
Ethyl glucuronide 570.2665553 573.9120568 1028.695272 283.2674762 679.3075654 1068.969608 769.8223755 906.1208132 967.3353545 616.6328199 1133.683497 775.813583 5973.119496 6726.399802 4744.909082 5449.369642 4826.584213 5726.57513 2990.259624 2866.480919 2789.773431 2694.065574 3590.851288 3148.32301
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide 36314.60698 34491.311 35497.61698 36088.62051 34205.25095 19753.31978 62952.33586 60414.34002 58618.81317 66376.09634 64106.25325 60822.5548 4399.995785 4949.899238 3526.151457 4600.501918 3798.059999 29275.05518 1643.723006 1553.406832 2149.080826 994.4848301 1534.653256 356.2140093
Nicotiflorin 547945.1563 570952.5026 526467.7318 562987.2837 525204.7268 542248.1192 283884.8816 279666.2075 283214.9893 312678.7801 183885.5445 269392.0277 15159.94395 10730.96553 14174.20115 6504.115566 16167.20425 3156.361366 1771.57013 9367.282323 11151.19438 112.7811837 1221.304796 4929.625538
Picrotoxinine 150.9815046 728.8783659 830.5516308 923.3440408 477.2445174 1078.623951 472.9187563 539.8094511 504.3673956 457.1110332 1202.983339 910.9221881 21615.77643 18741.07163 19133.76596 17756.17858 19657.3888 18949.47541 16218.84889 16983.86525 14466.20246 13460.29326 15166.16516 20576.76976
Flurazepam 332534.1988 328007.441 320576.5912 348342.609 318114.7246 323038.2352 301332.7687 299191.5467 282891.6238 299660.174 330054.5231 310291.8953 9325.812861 7250.215805 8676.837503 7096.914961 6799.873636 5962.719877 17703.85356 240.8254314 17167.24963 15192.74187 2417.733171 708.8600183
3-Methoxy-4-hydroxyphenylglycolaldehyde 309.5014299 324.2829555 192.0322759 359.2590155 182.181293 292.1230712 408.8729462 349.4517307 102.7951763 167.1551438 256.9343824 82.42368443 1258.74828 1081.207617 865.166363 668.944476 1247.716229 940.9156414 10987.74195 5852.829389 6086.669087 5735.219124 5700.548347 6744.463043
Diisodityrosine 227.064514 228.4680667 501.0029996 152.7573052 170.9198064 333.6921257 179.909059 169.7674722 156.733 123.8502175 222.7792627 317.3283063 484.1871916 1043.141467 1978.45537 1781.569455 2013.840437 2668.454488 1044.545581 2291.678153 752.6821943 2169.482148 261.4862673 187.8792418
L-2,4-diaminobutyric acid 40188.64875 33604.1144 43668.14635 40670.54374 41315.13029 41055.26592 34940.29291 32570.21647 42016.90162 35777.30411 43827.61173 44875.55086 68736.12687 58585.2519 123869.4242 47507.83888 47206.11099 47050.15435 54899.76881 47355.40528 109525.0006 56933.02852 54038.10337 49445.72507
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 10813.47313 9295.176506 9893.937702 8535.392185 10108.87456 8800.822106 5996.379143 6873.851237 6376.200205 6022.349875 5559.541423 4269.318083 2656.865781 1842.495154 1775.532839 3021.576451 3075.461639 2742.394096 659.3037032 717.6601165 1285.487389 2033.392856 720.3315066 1620.837687
Metolazone 133326.2892 155058.7334 149168.8025 157373.0859 155654.191 151773.1089 98891.61094 95379.15817 89434.40014 95807.88378 116159.1731 22184.20006 327.5648175 805.0971391 695.0191635 1313.475056 708.838946 947.4063888 133.7272828 67.20021812 522.7519396 2739.604249 314.0108415 505.6325162
Ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 8864.735672 8969.214471 8949.585202 7881.88831 9469.968786 8158.014163 8360.370495 7808.859991 8090.203906 6944.908897 8256.383673 6209.072485 5592.745761 5101.52903 5245.112852 5253.058123 5954.927956 5103.22151 4663.991868 4486.628946 3398.076951 5220.602648 5502.155053 4845.435412
2-Keto-3-deoxygluconate 10448.16231 11936.49778 12576.68828 13857.55328 10798.8323 14188.38143 10952.56682 14365.42333 14375.04374 13583.26607 12216.85704 13604.83471 202690.3179 195365.4752 199522.9159 204204.1983 208778.9821 177127.6464 247228.1894 212845.6238 235806.9729 211685.9027 245901.3386 214998.462
Bacteriochlorophyll 777.0542909 1005.234523 689.8468724 1255.569646 1021.182106 861.8129698 1104.977291 1007.297317 1002.932387 1649.764397 1155.623026 1239.852679 12324.20373 24009.23251 10897.9475 23574.07388 16712.60281 13577.96773 14744.86789 10712.68462 15411.35261 13508.70062 13132.99204 14700.25905
Parishin B 6167.928532 6311.333596 6317.874123 7097.970224 6057.239569 6091.748023 6625.770006 7480.267642 7529.424331 1143.385378 7269.988412 7068.962639 637.5430469 556.8951991 550.7254903 755.5245158 790.8014653 174.085494 541.6862201 546.9271745 715.1322749 370.412323 1534.178475 1029.434927
Glcnac6P 41646.80917 41850.89859 41423.05956 43401.73657 40856.65643 42280.94105 20144.12941 19268.52968 17146.08626 20590.60576 19852.59592 17964.07506 120.7106141 113.0529941 1327.557949 28.27570262 96.56897442 46.00803568 340.0426129 364.6302093 699.3828211 675.0755013 1364.779339 471.0816283
4-Hydroxycyclohexylcarboxylic acid 11416.14536 11802.4311 11771.91597 11511.10544 10780.05482 11409.28161 2879.772944 2410.088173 1837.642873 2124.958465 2239.455811 1545.406265 19835.58911 20826.21401 18496.51908 20438.5634 23178.46233 19941.96255 11111.61652 8296.793391 8040.972893 8470.251439 8913.660616 8045.343275
N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate 11509.29827 7658.770375 11745.42215 11777.33526 10438.73603 8767.294421 2152.787655 2365.980794 2989.644233 4375.574013 3617.907349 2305.349018 117.5021006 394.3027187 164.9816309 691.9614985 110.4637559 644.6845267 382.1483175 122.2397677 64.43592633 512.0964827 311.7623469 18.41038604
Stizolobinic acid 4348.548295 2484.01696 4207.082278 4544.040808 4900.885168 3612.009948 2904.638565 2688.724399 3314.164178 3400.877233 5109.545103 2171.393472 8641.374194 8127.977915 8363.556568 7358.435206 6906.443038 8222.889147 10165.2142 8923.469157 9822.322803 9499.068364 8784.165868 5542.997558
6,7-Diphenylpterin 3534.242748 3938.310956 4434.77123 4363.643258 4314.182881 4401.159751 1766.386141 1665.268776 2261.734947 2209.750274 1809.590834 2022.458935 276.2123646 382.6555314 289.1472724 492.9784328 312.7011134 253.9979102 266.6284241 28.57491981 247.0958906 171.1736275 288.7152579 108.3461944
Bn-NCC-2 1300.687073 836.493926 626.9936614 542.9742278 1565.350266 941.4737953 1154.109134 1419.806532 742.4110181 1426.695609 959.3410651 1160.255749 39737.34285 42301.32609 41622.14798 36733.501 30797.34574 33299.22995 22134.15456 18806.03741 21325.91012 17312.07314 20910.81191 21208.01791
Kaempferol 3-glucoside-(1->6)-glucoside-7-alpha-L-rhamnoside 3519.077877 3364.88536 3541.532287 2897.109516 2023.893098 44.0031551 142.6174631 913.5031032 1254.815396 1507.004057 1693.764892 394.4012922 90424.64163 92743.46799 88173.24161 85805.65272 91543.56737 91392.27116 28976.34288 27108.23837 26974.93001 27729.85004 27868.48809 27408.11179
Indoxacarb 15140.79213 8836.179568 10735.64462 9092.56901 16182.43152 3825.092799 48857.47803 69066.49031 53371.16256 67404.8169 60548.02826 69955.99995 54640.41784 64334.73804 46796.31334 50312.53909 50510.13006 51298.98871 5035.517391 5266.196096 3528.462366 3836.977107 6434.127843 3966.161035
Phenylalanyltyrosine 253543.88 254388.1341 260536.0409 269924.8166 254055.6812 251880.8022 338803.3702 256379.459 242267.1306 318711.1463 264053.5562 245579.6898 158044.4802 149617.7143 152986.2499 154231.4072 148849.4983 150875.0291 56698.89821 55762.58112 62759.41987 56468.3352 57855.35206 73025.25388
Tyrosyl-Valine 16354.85394 15263.57842 18639.09295 18065.89904 17877.83649 7788.232949 75609.39107 79201.15466 72868.68046 61660.34374 82875.40122 87381.22255 3928.938438 233.4761133 3325.679068 13198.38254 11057.88851 12849.34078 3337.495045 5462.327255 3025.813758 8286.091527 2595.113002 376.8484173
3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid 198.7291974 703.4235768 608.0929416 810.2793415 754.1960705 652.2054715 2674.028989 2649.571589 4370.531072 3653.959688 5187.62094 4712.931313 31.88602203 142.6562736 26.88998631 65.67829091 44.47151237 89.65461816 134.3859996 86.88053858 18.43886699 123.8226116 173.8867518 71.45044608
Foramsulfuron 24466.52364 26872.12637 22459.12122 24843.04745 21684.76868 25139.32691 37187.28775 37963.75325 34913.2441 33437.00899 36347.16774 32040.52926 2673.242999 2725.945018 1919.218896 4684.346337 228.3688678 157.4672932 2533.71458 164.8801271 534.098799 3463.322724 3305.740731 2302.995207
Rhoifolin 87281.40513 80919.17826 77285.60087 96411.72614 74723.82184 84657.80952 57357.44061 93124.19815 84620.31513 85068.5043 107368.622 118637.2245 61785.59413 41998.09041 48399.35919 44791.17378 54709.05582 46688.86218 25535.43401 25394.42184 25925.32058 30083.52284 16947.5434 34575.70108
Biorobin 3274.057366 903.3614923 1315.91003 203.7657922 196.0875358 450.7923583 309.4119379 459.2106875 2503.368298 469.5655063 495.7492402 1579.486041 37161.95427 40702.8116 40493.56144 53302.5498 52168.14578 37867.66412 52397.57904 85189.01844 97073.62171 49662.83783 53981.75541 94245.09689
Isosinensetin 24198.90051 24036.92147 22776.73599 23318.49753 22222.10143 21815.5733 81513.94372 94886.22526 73652.48432 75262.48901 83577.24382 85822.46077 3012.839132 4206.900289 933.7385919 3025.520056 7840.034331 3031.616568 95643.12356 99965.75107 94500.6145 96741.32352 93364.71448 93259.92281
Dihydro-beta-ionone 1660.08153 2970.30474 1197.784402 782.0913171 2721.588879 3326.977888 3525.457515 2000.457789 5496.076509 2615.084247 4664.032193 1919.098032 7488.774451 5516.761431 6858.290782 6851.1044 6098.516475 7173.144576 8876.66556 1529.740987 6579.107375 8294.058159 9652.741154 13066.83482
Mefenorex 182.5775714 492.4856776 514.4893026 216.1609107 377.7483958 267.9753246 137.6904884 565.3538998 384.6256951 61.33712386 757.1947201 431.7921273 8578.396417 9039.765044 8574.453513 7909.954145 7515.790278 8578.36475 14095.34861 12260.63329 13455.10845 12962.1629 11679.45673 12503.17021
Dihydrodaidzein 57513.90521 49305.20028 59757.58877 54889.78687 48606.67021 51051.6531 40972.22475 44071.90832 37916.01177 44471.42555 43371.34056 44659.12583 230676.536 209390.7796 212565.8991 227777.2769 208586.7965 220485.0064 111622.8215 101373.6383 116381.0239 76294.01331 107003.6696 116714.4108
Apo-10'-violaxanthal 2233.400143 3055.315228 3195.055083 2580.404108 2140.526825 3501.318784 3573.489114 1218.457664 3644.901149 4152.814371 2745.690591 3759.173618 7966.915274 8260.921662 8281.672943 8398.283061 8206.553215 7440.904914 7726.407183 8688.518065 8311.546109 8659.943256 7057.679866 7810.138227
D-piperidine acid 933413.2558 1379791.214 1044230.69 957500.7361 964868.9781 989778.5511 745524.0114 776853.753 686307.9793 769829.0515 739016.2335 785638.9681 6089355.835 5894241.517 18306.54185 20275.70954 5606136.044 4498573.011 1091847.889 1261409.636 1117276.754 1289391.953 1030936.905 1070658.608
Mepivacaine hydrochloride 629.7741615 520.4542286 1017.512269 830.9824299 1024.271601 815.328 2300.590219 2113.280586 2083.783797 2050.194407 1860.946244 1821.675584 423.1450621 1121.791656 466.1952737 1488.747444 270.8593262 893.7190467 319.960017 448.9418589 414.8704353 168.8306393 162.6931691 527.5724379
Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside) 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 28221.49938 24745.80289 27595.19986 21230.10146 15788.67137 20341.72971 5505.966275 5783.675827 5445.713609 5990.554569 5586.390928 6411.448674
Palmidin C 4281.344062 7021.219465 7718.454317 8373.724785 8433.725496 7348.339374 12298.60248 13080.55748 4397.704709 7190.910921 5277.443523 642.8498992 1200.910726 1104.447518 2486.458641 1014.112601 770.941213 768.6621197 279.90877 238.0356316 312.8871033 257.9620108 391.068805 530.399512
Sodium phenylbutyrate 9633.918498 9419.549711 10014.79241 10596.11491 9956.383275 9951.654331 7976.109563 7140.608277 7713.240411 7841.07559 7230.804729 7283.210685 7512.70891 6848.722433 7187.37501 6746.007385 6483.090146 6651.723528 10090.85224 10229.37933 10268.253 10811.42322 10037.14252 9777.877435
Tadalafil 11814.10081 12534.20161 12087.31563 14458.17749 12812.91759 15982.13342 17011.82331 16007.8872 18903.71924 20913.96218 19877.38409 19283.35883 11601.13852 10727.50528 9926.950086 12384.05766 9170.264165 10990.58794 6036.365884 6602.490657 4603.974996 1275.746616 5262.521831 5828.746675
Scorodioside 6097.388382 3405.594558 5653.95408 6224.31064 5411.204486 6069.840198 9046.478946 8162.256527 8465.472984 10106.28466 10714.89476 9692.912676 391.7312106 100.5454513 184.1684727 192.1320501 559.7643686 204.0775836 157.6206657 298.8154842 263.5614995 176.7015798 248.7091359 217.8494989
Delphinidin-3-o-arabinoside 1279.952811 474.4604646 2313.958324 3573.85275 2119.374933 577.3044999 263.9323058 676.699186 767.5023023 2323.907803 1201.735532 1487.687599 9276.181067 13993.48648 8864.465346 9748.586241 9756.385154 9070.961499 524.5842877 1034.243345 1190.395727 1619.745558 1087.026929 1893.401764
3-Hydroxymandelic acid 63234.31214 60408.16362 63763.20032 67875.55966 63764.27079 63806.28103 80145.69449 80680.26746 72946.11068 74621.68197 79450.60098 77804.64464 267328.5752 243570.4482 267358.5609 265099.1313 250722.6599 254105.3731 82567.40673 77975.23952 81675.96938 82615.93217 76919.35655 85591.19573
N4-(3-bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine 19713.2702 18557.1891 21120.21186 19636.0437 22072.76992 22404.25307 23986.45885 23499.76351 26224.85821 27902.38887 34859.1179 29915.79005 9433.186689 9295.35 8512.262626 7664.754949 7898.377416 8773.18496 443.5083129 1203.427479 105.2716392 585.3156258 640.4866209 771.5096634
Doxycycline monohydrate 25690.40228 25326.03321 24126.74764 25345.43617 24370.00497 24681.73193 3416.536722 3642.129055 3041.59648 3106.200689 3260.115544 2575.73098 35.55658039 94.81742903 267.9928061 25.39757451 321.4495823 331.5028203 205.1151555 161.0937671 153.4814685 182.4862828 72.08072944 105.8903059
Aprepitant 11577.82122 31438.57292 26421.93345 31816.45962 25670.90897 2180.474356 36129.19063 34233.04822 35923.80477 24657.74107 19519.1753 35314.52888 331671.7265 325959.1203 310483.151 428600.6851 315634.5338 298870.9368 129509.6519 133067.9709 135503.395 139616.6309 138233.9593 140161.9366
5-{9,32-Dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl}-3-methyloxolan-2-one 98.43490386 73.44665059 52.09031208 42.91733922 40.69550594 45.39812363 35876.20754 36022.30557 47.23861309 65.27783566 10.72933483 68.55187932 38251.80022 37565.76923 35512.47658 39304.35193 36475.55101 35647.69987 7019.733578 6639.458966 7362.759473 6877.143729 6749.144955 7527.293267
5-{9,32-Dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl}-3-methyloxolan-2-one 54.96626656 90.78392499 224.648129 401.1124824 134.7067222 388.3121843 63.26098669 33.35281642 74.35670898 87.63811315 108.0739936 95.15696186 676.8276399 205.7811356 1386.87869 1084.120029 1394.790632 1471.093377 1872.628556 2740.511041 2615.742319 3817.840284 3295.281507 3207.322575
Lificiguat 603.5928422 885.6208536 917.4444302 549.6588779 55.31586118 782.7660238 628.2497281 488.6071445 583.9142731 82.11430232 482.8532592 145.2490958 12264.08778 11980.07299 9147.920921 12140.00337 743.5736178 11540.94365 18255.17242 14610.93381 16764.03013 18687.22769 20740.30192 3979.49555
3-Methyl-l-tyrosine 48229.84298 50433.76556 50329.40071 50887.83969 47295.83178 48315.843 37135.86855 36808.28892 33175.57919 35121.31571 39836.94811 37256.6961 2134.044453 3880.36529 6352.220579 214.5123555 4070.992313 93.59345561 92.18816643 986.6376462 60.52300305 1045.779832 56.30930097 41.88098067
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 780.391049 694.0229613 519.8132841 1180.266364 274.9732261 381.5188912 454.0288306 267.4394372 174.2133282 312.3733935 33.49746403 317.7550466 1037.880038 1882.127116 98.88002772 1253.432543 586.944481 1866.065777 1999.559658 1356.392766 1816.421215 2140.89505 1417.949481 480.5325672
11-Keto-beta-boswellic acid 47163.38726 49982.35408 54112.10941 53578.57059 46406.68163 52630.14154 34906.61633 38400.48331 37383.06083 40682.9301 44772.88427 40990.92694 23130.37942 23976.12993 20293.18784 25241.38651 21612.01065 24485.61503 18482.45988 15237.00177 15024.73023 15620.54264 17108.11152 12803.11775
2-Benzylmalic acid 21340.19577 21439.70901 20510.38419 22407.67328 21745.40052 24229.57471 39125.99703 38108.94541 13330.26776 11230.54133 12732.02343 36687.99403 1085.640891 2369.028445 1885.556463 1672.626631 5013.309575 3331.269285 2115.314047 564.8094262 1997.859092 310.0444817 1833.359856 1911.416892
Benzyl Violet 4B 7440.243414 8253.34288 8514.470469 7331.948569 9684.910543 5997.287145 10873.73212 8435.351528 10525.52824 15269.80137 7972.941235 8360.696735 411.5514265 35.04335865 387.6734976 527.8368652 107.2308179 32.66773288 117.6042631 252.1150131 59.39594531 30.54643767 261.4977201 308.4536215
Ac-DEVD-CHO 10740.61946 22774.93285 26424.91011 6653.685304 18171.13226 25541.73796 11152.84244 17505.99727 10040.73084 20611.02405 31050.4156 16235.71537 36447.66446 36250.7311 35530.74824 36428.95138 33030.35845 35367.3538 9935.356062 7436.915817 9338.560811 9589.559228 13385.44851 5859.73391
3,5-Dimethoxycinnamic acid 211385.0299 215471.5037 213050.7042 219160.8075 234949.7906 211275.3911 226839.7301 139731.2751 126040.0038 209389.3589 151220.1304 236508.6538 107871.4445 111629.6962 126445.2817 140174.2259 140781.6428 138294.4 34464.67144 32006.3588 35248.31214 33483.99308 33234.68113 35950.73815
Citbismine C 17731.23288 22616.33024 12770.68305 20118.91383 23770.20874 19341.35855 27545.79841 3231.748966 26403.12481 25100.33961 31073.54733 26242.54568 55.92076405 66.75132608 46.62868415 1448.198486 39.25367305 1056.151954 46.09673413 125.8504105 728.5418534 133.4620324 54.71706069 1189.597155
His-Phe 117.2533149 102.8934974 19.04137691 121.5453127 312.0375388 225.4137432 116.6676257 148.5464576 68.05004859 95.98154112 259.871243 43.7017558 370.3336315 307.823942 176.0952823 60.94833464 330.1156692 355.1746566 548.6588345 418.0673842 483.4607203 474.7517543 616.1031761 228.8994994
N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine 9837.911781 9406.68509 9608.508764 10064.28591 9625.473379 9534.42746 6138.491482 6109.03726 6317.877861 5791.572132 6083.716208 5990.652746 845.1107075 1270.588918 1028.683878 691.2212365 662.3054266 1745.203003 1388.181847 1199.132959 1020.664124 1646.780878 2342.056338 676.3195759
Madecassol 47613.27404 54.54851199 48122.52999 49619.19329 47501.4857 48210.80112 52646.24478 52860.63512 50916.6885 51772.73817 55133.39937 53016.57899 69329.08937 43312.18557 66400.42181 42958.88067 42228.93248 5109.709887 1963.76131 31945.08724 33078.61983 32796.43048 1196.438869 33060.14428
(2S,3R,4S,5S,6R)-2-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 416.8929425 471.5633937 183.9062048 391.0943598 374.0974556 175.2121815 251.0381326 262.709662 191.8630591 275.390071 90.09491612 56.51441411 8869.899457 9457.47928 12192.17076 13199.30191 14195.39399 10223.1593 6839.811982 3317.973138 2393.03976 6348.571925 5582.670525 6955.593572
Drofenine 40575.63083 45306.78333 52698.36637 47958.87146 41260.24083 37640.10515 950500.1185 837277.7261 720609.6907 797919.0978 778008.0028 744619.0844 55230.97865 65773.30136 55591.2411 66362.75316 73525.53403 62443.54667 74.27920366 4476.15518 9.031261487 3866.003146 6210.769124 5722.102079
Annohexocin 2508.918065 631.9513791 1073.795679 739.360595 416.0506663 524.4849683 1208.007336 154.4316838 221.3604335 473.5326787 385.8041856 147.1407281 51567.58301 56604.89825 51900.07237 57626.67467 58724.71182 52139.09348 50826.559 48669.27696 50672.73213 49020.70213 46784.3896 47387.56827
Methomyl 3200.565742 5176.151723 3595.226657 6028.520636 4066.992543 4314.660876 4093.002304 4604.724214 5373.000814 3630.302263 4500.882009 1260.633811 14267.3672 36871.93831 5701.497579 16761.80882 19150.84122 1823.832474 65517.863 61245.38434 15129.11795 46692.46438 23590.85239 62635.61709
Muricatocin B 31.72206628 282.1408795 10080.93477 1199.981602 1127.427808 1116.761211 1103.979379 864.0132166 938.296785 930.140038 846.316094 882.6120944 603.4357549 34.63113541 4083.716411 1627.001916 2389.999083 1135.085283 3207.353997 3356.479035 1866.18845 3634.464979 3091.545264 3541.637047
Diosgenin,dehydro 999.9423869 5287.798324 4992.208746 5330.192747 5002.381025 4796.591747 4961.837532 4852.03848 5689.875636 4965.476328 5033.160337 4268.153221 33262.26096 32796.43048 32903.52435 32528.90439 31976.18014 32128.88564 25598.00294 24189.14721 25047.4697 24833.79303 24850.83847 25033.47982
3-Ketocarbofuran 56.79007071 14.08794487 165.2208412 148.2906339 41.19988071 57.85488141 12.27221731 7.263143187 60.61006269 16.78051567 23.79306924 16.65529414 2936.228607 2030.167025 2415.367424 3786.988007 2278.40459 3572.146623 1472.552452 1775.48211 1576.244845 1491.025489 1582.818108 1612.309942
Demethoxykanugin 74725.46116 71967.39982 72304.72458 75603.80787 71278.12347 68436.958 70006.09632 66378.95175 67929.36537 66002.66226 77757.32021 72859.1626 2296.817561 1698.045268 556.5452367 447.3958776 2847.412512 1196.345082 1679.745941 3190.866003 579.9601651 3213.579128 1548.656101 1939.531026
Phenyl piperidine-1-carboxylate 241.4104667 237.108357 122.6934888 207.7818781 228.8419172 132.2555502 2801.168622 2948.717005 3002.568714 1518.798746 4101.039147 3107.623556 29.44078706 203.6878689 247.0133069 245.5250942 336.5382745 253.8171276 137.5630244 251.7611948 83.02716426 132.3057061 315.8691659 481.533007
[2-(6-Amino-9H-purin-9-YL)-1-methylethoxy]methyl-triphosphate 5897.242898 2620.802803 5290.619014 9887.67661 5761.627531 4818.706963 2953.909981 2984.44723 3153.108718 7483.001103 7788.133052 10304.79694 264.8438702 209.6474533 475.8302098 180.1009955 138.4822737 543.4971308 30.06662839 575.3232306 246.4257349 753.0982576 220.8924693 140.4722857
Phorbol 12-myristate 13-acetate 335.946902 136.8920646 53.56648654 61.83314928 27308.61859 34179.15995 144.497407 117.8797573 2509.377057 2908.96694 96.7179901 2371.929867 322087.9739 333246.7205 302402.9952 321952.0854 345167.0868 345233.0574 973512.7757 1005767.973 962493.3256 1038392.798 1024801.667 951552.0753
Azaperone 171737.1804 169398.4766 175963.6247 185180.7448 166168.413 172235.5376 79761.99058 80558.46206 67167.43919 73578.58593 86203.16281 79082.50815 862982.1956 821047.2569 823974.8702 878573.1818 870905.0132 923676.4404 622591.7354 543706.031 692319.0024 584579.9409 552285.4973 614281.5677
Mecoprop-P 52238.15043 60629.52929 87636.99007 23720.22292 41314.1923 46237.82678 151494.9178 4172.923617 34781.17563 61825.06954 82823.29326 5150.053741 27863.81431 34630.88442 32061.05176 36249.23934 74583.58527 36656.23876 11208.59589 20867.24069 18383.55573 44623.09405 20299.75817 50089.69073
L-erythrulose 1-phosphate 82223.11593 84721.46092 80921.28271 305748.5765 89644.92531 82962.597 67806.36351 72087.60734 61417.35477 73437.30438 64941.82633 33001.94585 36209.20104 31991.39202 31385.46272 36292.4559 33402.89306 33406.88096 149160.5404 162885.9031 113190.0183 163565.4003 192831.279 39708.94469
Trans-Zeatin 130.4159269 209.3485451 462.255761 139.4431341 267.1892737 118.2596999 278.7045241 243.8023476 116.5094591 46.78825731 33.9861437 30.94659194 9359.320356 9449.559506 9787.273405 8658.070996 8610.343015 8870.634601 3840.42549 3498.578027 3715.547485 4009.805853 3741.792978 4804.563692
Vilazodone 28709.9061 30226.65435 29465.34137 30151.38474 28198.18908 30202.25614 47398.77158 40045.53699 36595.64876 41225.90248 49170.78786 46245.2065 10041.1929 4954.08327 4588.05782 4141.666233 4399.698694 4557.820117 6857.905754 8655.362197 10041.29778 6971.906344 7237.392089 9011.424324
TFPI hydrochloride 114034.0445 123708.9385 120602.1348 122746.2415 130053.1851 109744.8728 258439.0241 345245.256 291985.3505 318817.0219 318601.1544 311301.606 132325.2414 161130.474 179689.1059 132607.1902 161723.2775 147374.8312 23510.57292 12801.4361 9490.379564 18066.86587 22700.9536 18517.12632
Teriflunomide 5867.326947 6700.090667 6125.315123 6279.804432 12479.36637 6185.860552 14244.97545 12570.41964 15656.32857 17570.03242 22351.0782 32781.78953 59307.23966 62240.60096 59946.72315 60852.84986 57988.02362 58456.01659 16648.51236 65065.53474 16667.35418 16690.891 17503.78483 62470.52922
4,5-Bisphenol-o-quinone 14188598.18 15121955.77 15227054.23 15688903.5 14967597.93 15116038.19 12754555.11 13282155.6 12390347.12 12993914.77 14048753.84 13025924.84 109967.7291 102596.2613 93635.70542 103227.1689 94875.12166 101792.4455 289576.1473 280561.7423 292547.0933 288371.453 302405.1033 316300.7449
1-((2S,3R,4S,5S)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione 67792.36483 99017.15911 67079.48673 67725.77858 68708.14925 62917.03317 70019.22782 72966.17627 69424.51346 66603.57087 73406.07939 69249.34491 173068.8502 153817.9387 168197.3106 164017.8167 169968.4693 163727.307 108673.2412 66901.63788 49821.07082 51873.21968 66678.14986 74569.33546
Ezetimibe 7478.138778 6665.699676 5804.315567 1671.953293 6708.274607 6112.998186 15480.13432 15654.18947 15430.57948 14821.32465 15047.04175 16412.44838 85.43811801 2082.663327 1090.083357 1151.898345 31.91246877 904.2241476 24.59679789 36.53375763 491.8195099 806.3999517 47.62429156 539.3340192
P-Hydroxyatorvastatin lactone 2370.209742 2356.373608 3777.634473 2068.378339 2998.724431 4395.708487 1570.126366 825.3662239 784.8644113 1018.524938 1388.888548 281.2706425 129.8685046 44.90850097 75.41370176 76.61883726 65.35419665 45.30414818 42.83734929 31.75945251 21.7467383 11.8234805 70.26199107 69.44623607
Gestrinone 337.6586378 382.874051 5699.725492 203.9101866 359.1869854 4554.193136 521.6178859 2082.010311 3372.432078 1445.549405 1291.118251 142.1505732 114978.0705 99701.08743 101738.4464 108091.7103 94241.83907 100807.0415 177737.9174 137782.0383 160868.6202 144407.1453 165889.4846 159809.0057
14h-Anthra[2,1,9-mna]thioxanthen-14-one 1822.386554 1291.0557 2990.823402 917.2024289 1862.388509 2947.302291 3612.890489 2530.475402 1086.377792 2568.223285 1784.133097 1559.250194 3988.232424 4068.201761 3717.430596 2825.526357 2198.231743 3039.304665 1435.113609 1386.869337 1942.417858 1176.654076 1182.051595 1371.193379
4-(Benzhydryloxy)-1-[3-(1H-tetraazol-5-YL)propyl]piperidine 8175.588704 6815.573663 5699.042455 7211.67983 5890.614819 7738.777838 6495.145519 6928.939071 5637.180988 7336.238599 6660.989498 6536.517239 1922.925382 552.9420502 1359.152965 3083.691037 1313.079952 682.9967112 2015.00162 1975.628669 5311.466164 358.9487701 1934.632141 2038.474372
2',3'-DI-O-Acetyl-5'-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine 36602.75024 39654.25626 43424.37372 42355.15097 38879.91837 36483.21093 40391.30907 41226.22174 45218.15154 42157.75518 51640.43531 42170.91812 6574.141153 5394.365277 5000.280543 5275.214741 5384.700603 5553.69569 3476.172499 4326.279241 3831.767906 4367.719716 3710.638106 4848.130039
Allopurinol riboside 428774.4941 292943.5733 278049.8397 473894.7411 462621.3122 614452.7846 1758350.164 1793980.801 1650898.306 1565654.497 1931432.132 1793302.298 62540.80494 51995.58885 56636.01373 51329.33171 109462.206 48699.9784 4951.323538 19511.31658 22073.93542 18318.40285 4378.690601 19043.39263
7-Methoxyisoflavone 615.3072954 1059.625184 1272.776313 1172.627532 14777.91953 5125.700497 5276.61757 1083.486563 899.4032203 2466.371216 3756.822638 1911.075131 133891.2401 139495.9903 143644.4939 144507.8861 137509.3484 134404.0995 289680.1741 287962.0507 297609.6466 277492.2535 281756.4115 271319.5499
1,2-Dehydroreticuline 444.5133851 420.5607063 633.3825495 504.3977441 314.3832755 432.7947133 460.5391715 514.4925541 278.5558665 536.4501055 546.1869636 328.4532153 4170.13485 3835.872809 3397.334792 4461.25011 3698.576626 7596.501664 3356.854967 3605.337221 3877.644607 3589.919866 3359.507235 3761.345071
Amentoflavone 9171.778624 10677.29772 10002.78363 16539.6547 9979.377565 9773.068391 37115.92817 37809.25853 35782.62335 34321.45131 34583.94269 33804.29991 13.98544392 15.40317764 20.63707834 3272.028738 2583.491301 28.709974 1037.332755 922.6167284 59.4667232 777.1869564 108.0744141 32.40527174
Aflatoxin-M1-8,9-epoxide 2211.606046 3480.402538 3533.256428 4388.877902 3163.686372 3753.729988 3012.396058 3747.707443 3372.721796 3043.519231 3459.243643 4021.498623 1004.882675 919.679188 650.2280372 1059.893089 1452.478851 479.1293294 333.622496 346.6855159 89.07375126 613.1845725 82.45308274 179.9916971
4-Chlorocinnamic acid 3468.75166 3654.438416 3516.469875 3408.508216 3346.438493 3938.554193 3131.403903 3048.20101 3560.095537 2767.214852 3598.790118 3986.57031 3654.295956 2947.49276 3087.18916 3168.57809 3397.334019 3276.653389 3729.298956 3157.518223 3716.613103 3560.594911 3481.298079 3116.421897
4-Cyanoindole 31083.03677 33727.68287 32596.14887 31840.59426 31811.51566 29669.58402 32338.93962 33163.88764 33426.86934 29607.143 25076.19654 30544.98878 10837.27293 21521.01082 24640.39224 23038.8364 19497.16142 23212.90036 5639.486259 2238.919674 5085.126413 2838.174923 4848.769382 6397.140721
7-Hydroxycoumarinyl-gamma-linolenate 163955.0073 137690.987 159440.8638 166106.372 165291.4588 161605.705 154264.9106 160640.55 149299.794 154637.4897 156495.0911 153160.2837 630.6819608 6617.731422 5972.574542 6028.936609 6833.989868 5220.299771 3437.224636 3246.89741 402.3014496 4012.708262 2619.98355 2505.178696
7-Hydroxycoumarinyl Arachidonate 2045.383312 2799.025942 2357.233641 3212.334212 2825.670612 1358.406454 23521.36733 22374.89106 22280.46301 23738.27552 21972.87473 21956.40023 1858.194294 29.853502 116.6229354 147.2687095 138.1564111 315.402172 136.3417626 200.6797354 106.5620727 17.63072489 133.1795428 427.3774597
Etalocib 47722.12702 48507.02629 51842.35229 58627.11095 46337.52126 50194.4156 30863.33357 31241.98104 28592.63125 31079.21596 33069.47654 26807.24196 49.4338993 317.2514281 873.7943183 38.58254063 109.0065996 61.03878814 99.92267925 142.2727467 2269.496811 871.6093037 196.6802585 1519.893586
Cromolyn 69644.46905 71970.55051 70215.02068 73742.59748 77202.36534 71356.96878 66989.89623 71478.59897 63132.96601 62185.52596 65332.95135 66507.01298 15744.1708 214.91585 43.84945557 248.2096623 222.0893423 9128.583957 1200.647756 2133.237607 2107.014633 2268.521061 3960.090598 2350.234058
Methoxyfenozide 78952.51231 78974.08709 79796.96245 82278.73523 78767.14444 79943.33398 87298.20354 87653.70642 84430.24674 85849.75156 91422.41275 87912.29315 7523.789231 26451.58332 10251.00404 28647.73259 27745.15514 25511.85994 14810.4906 5545.817665 11037.35904 10969.60981 15625.53355 5744.234852
Silodosin 34279.11358 35076.82063 33132.07585 22887.32512 30862.06856 41035.99223 24195.59367 25694.04938 47822.68594 30223.07947 36895.11574 34194.80085 1611.084464 2810.620997 3490.733914 292.3430671 3242.524523 1577.112061 3724.492678 3245.220109 201.994409 275.1569159 882.9382964 3633.140459
Phenylalanylserine 2442.533065 1421.549785 4313.038164 2597.988381 2035.2122 2182.141407 1585.850239 1679.946994 918.4985708 1139.374638 1131.377815 1250.349066 2524.796251 1800.454538 2164.372219 3771.798211 3285.854391 3907.923846 818.5237351 923.7120722 615.8708133 860.9465615 1571.201447 1001.031347
BW 723C86 hydrochloride 194.3563092 18.03708083 69.70928904 53.74981855 7.783975537 7.742250522 88.28629182 96.73275353 26.37514554 116.2588582 23.25941741 52.76376897 3144.365377 2792.70691 2511.629149 3112.117806 2872.879607 2845.173013 144.7379079 150.3534419 366.9729575 171.8378705 157.8892596 428.6552235
N-(3-(Trifluoromethyl)phenyl)-N'-(2-hydroxy-5-chlorophenyl)urea 592.1730248 601.6062336 432.8538405 588.3376201 625.0798663 382.3048759 188.3916544 485.0147665 485.1720343 426.720057 462.1586652 456.5589684 673.87075 279.2125903 707.0849294 515.6248515 454.7188166 450.5757219 928.3284014 251.8283223 274.4579713 195.4191338 154.5640828 63.8201564
Sambutoxin 34401.44654 35252.96445 38526.33228 37207.66668 34334.53671 34796.66483 34094.52452 34144.31498 33524.81142 34144.47687 37624.4888 33889.72883 155325.2934 164902.9665 146244.0807 156050.5277 152479.496 151473.8515 377481.4148 341450.041 479130.8073 348636.1661 345280.5463 373674.1277
alpha-D-mannose 1-phosphate 11170.15315 8312.982101 10909.38577 10876.09269 10865.67186 8909.226367 21279.29367 19002.27089 19936.62173 19475.05177 21994.04243 19801.54376 33346.12893 32619.21145 34418.8328 34262.236 32414.31891 34125.79637 65172.04145 56009.14423 63754.02965 62111.41411 59017.29613 63388.9704
cis-2-Hydroxypenta-2,4-dienoic acid 465.8029825 761.5812993 189.6106113 849.2266528 807.920099 545.5174722 715.7766377 762.8244672 138.2868037 1246.205918 1005.700065 656.4808603 11537.96784 12571.09694 10804.52144 11735.73971 11644.38415 11037.24576 18731.13542 17858.79011 19574.6646 20300.98711 17337.84044 19360.35408
Stizolobic acid 1225.386214 2674.009158 5716.252176 3310.522969 3880.656348 2411.234451 794.8901614 3432.222444 782.5282559 2003.209449 1802.742872 794.5759915 18869.38447 20359.09558 19914.68678 20322.60139 21177.05736 20103.75702 1124.332898 2483.609865 2570.60341 2628.480837 3561.987201 3372.822045
Benzo(1,2-b:4,5-b')dipyrrole-1(2H)-carboxamide, 3,5-dihydro-5-methyl-N-3-pyridinyl- 2917.204025 3004.366152 3123.372228 3098.698219 3505.874871 2692.573009 1664.354644 233.6919838 2941.94368 2048.161106 2050.054416 2074.531231 4062.32401 3180.891978 6509.12225 2347.276622 2076.958092 1619.10316 2903.946066 2435.477913 5469.542754 2933.446285 3109.78828 2568.768905
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 8373.598254 15518.49119 14580.37871 2652.001049 6680.564895 5800.60578 5579.278448 5497.716585 10203.27426 16303.3149 5191.311155 7777.629578 549.3144269 33421.61415 945.3810664 1636.543153 1440.067108 2308.218256 2495.366186 482.6648872 1480.166801 1032.025308 1077.730349 1000.787051
(E,Z)-2-Amino-3,14-octadecadien-1-ol 9311959.849 7458017.089 7282303.454 4735111.106 4121468.686 8925743.239 6512922.51 7823867.446 7299957.167 4580030.105 2206251.8 3611843.215 7191422.016 10768224.21 8076520.077 7491418.679 5240556.386 6373807.316 5206870.266 3937694.836 6680660.642 9042592.541 6074455.784 6977617.425
tert-Butyl 4-(bromomethyl)piperidine-1-carboxylate 3058.713548 3545.610079 4049.793312 4707.011067 2977.281813 4376.392157 3418.574574 1765.406557 2651.547932 3594.62143 2691.219451 2155.72271 8615.73806 6949.669221 7296.573747 7557.274723 7105.07219 6931.931425 11311.73811 11820.87442 13327.87716 12317.31445 11878.21982 11729.12291
2,2'-Dithenyl sulfide 2722.343845 2517.224068 2461.771971 2720.196298 2764.144079 3232.073124 2875.329406 3064.412074 4225.81384 4007.294426 3296.29537 4420.931362 8.956434704 220.1284102 27.86446631 231.0178414 324.5196954 226.799427 153.2331724 132.1416635 41.29924484 29.85488837 14.59569222 108.1620456
Vestitone 20270.22552 20158.95472 19992.26367 19440.70199 19344.17684 19581.28038 12647.67918 14301.33039 11828.1251 11915.65034 13065.20709 12433.25253 7245.861774 7302.809592 8045.035588 8071.442618 7453.198243 8280.759196 1750.041744 1459.550651 1240.789781 1999.198752 2190.215917 900.804777
4-Amino-1-((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one 165.9867477 127.6518473 132.483422 293.7879321 338.840894 134.1851908 884.3175913 858.3767213 864.2826036 883.6115777 814.0720481 883.3916572 139.8366578 165.4538467 2.810422517 186.7584307 189.1723819 249.1725877 150.7206116 154.8047427 185.5642515 212.7673743 188.8736194 166.4946214
cis-2-Penten-1-ol 14775.29512 688.9751708 13301.01211 12326.08168 13775.70828 13240.75096 1555.164055 20595.00506 18466.08023 19865.87879 19534.17694 18794.32723 32610.59267 1035.599175 30833.95437 31713.99962 31299.49507 26907.49893 37755.62102 39433.86271 39251.8201 34780.7777 41107.49727 40147.21797
14alpha-Hydroxypaxilline 1419.174684 1981.507279 1884.777415 1519.675195 953.2458745 1271.709447 1610.540484 2165.171918 1154.006397 1923.478914 915.0701501 2556.056448 5700.490331 2230.853044 3405.379217 4498.092434 1614.892824 2813.633347 4987.811074 4126.121623 4984.211986 1231.573655 3589.166243 5954.054698
Glucoliquiritin apioside 1341.567955 2459.667826 4726.079132 2758.837563 2937.221065 4205.090384 605.763431 1106.139057 951.2315153 4930.533522 4625.837434 614.5975922 6741.213016 25281.48871 6083.030267 6578.80064 5477.858292 6798.813502 4298.755356 7681.402168 5910.783225 3369.061877 4758.548551 9099.110461
Desthiobiotin 8123.482508 11000.22302 10485.2812 11497.10522 10043.43618 11094.20003 10523.75841 6881.611005 5925.880032 5836.336841 11098.94224 10053.82179 9940.125225 1867.943201 6148.712709 6334.345573 5810.711189 9324.058294 5593.794117 4638.519665 3178.579614 5012.544435 4300.178877 4536.110915
Arg-Asp 22321.16936 32628.23786 18310.43448 19495.90747 19038.06799 17325.47835 25928.71531 24504.92755 22912.83586 25859.43464 26486.96493 23142.032 19934.8797 18813.59882 17027.15341 20818.13923 16610.89588 19640.16809 16485.37484 16973.24601 16192.09131 17082.24827 14893.55102 17441.82809
Ibuprofen 923.0730019 185.6861058 462.2995492 461.1185457 351.2646889 191.4606718 1110.632026 1169.219842 758.1265175 873.1990865 1383.786703 258.6674014 6053.021542 7132.671335 5327.931744 6684.575817 7546.908121 6444.626562 25373.58798 18833.44115 20379.32379 24498.27051 20045.4673 20767.42069
4-(alpha-(4-allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-N,N-diethylbenzamide 1827.987658 1650.872053 1720.754549 1945.093638 1323.712292 1550.210345 2916.852176 2799.472166 2562.93571 3053.688101 3419.07813 3074.900378 2534.040941 1792.822551 781.6123107 1567.452224 1946.1772 1512.096154 358.1158576 347.9459588 724.9836825 441.5737745 544.9361483 472.9200202
Pheophorbide a 1143.124265 31.5508508 111.5432707 118.1569499 211.1358933 40.23498816 110.826236 76.32744457 2766.480464 87.46464886 18.05939916 3488.102753 102726.6355 106031.2762 124418.0282 110646.33 122072.6137 137177.5599 43885.44745 46807.20822 50684.27695 46427.19496 65635.39268 52331.40396
8-Hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one 184107.597 184142.1562 184265.0666 195147.1011 178655.6811 183363.483 191174.3141 202201.6904 185141.0761 194341.6666 202985.7596 192148.2809 51363.37299 50473.06561 44978.17354 69833.44407 69455.65284 68074.67486 20108.62127 16471.9059 20912.49704 17911.38916 19086.00639 17473.53949
p-Hydroxyphenylacetic acid 15615.20585 18178.84385 15889.14519 12818.24812 13457.96639 13235.07707 20114.76117 18849.48065 22221.88345 21983.05841 22917.86817 23094.47307 1140.046185 404.9208894 566.5715071 1267.868034 761.6003766 718.0631407 723.4142769 560.7573896 713.448682 239.2510188 564.4567601 1021.290749
L-Naspa 7362.262211 6531.519815 6120.987768 7571.533305 5974.574352 6512.093387 16366.04109 15182.18011 18924.42098 17201.23186 19397.15526 18615.78649 4290.290603 4014.422236 2486.559337 5884.62337 1106.625997 5032.712557 3754.784808 3787.508583 3608.644221 6129.522786 5221.601579 4039.322459
4-Hydroxy-4-(3-pyridyl)-butanoic acid 28599.09354 29419.59163 27034.48528 28531.10898 26396.46323 26997.35294 13396.96161 12090.32309 17491.31386 12830.33487 15604.82468 12407.99631 9003.226825 6646.064538 9264.053221 9212.389148 6388.251041 9413.265763 2459.47202 2815.661199 1771.095789 2396.282225 2494.430837 2455.490258
1-Pentyl-2-methyl-3-(1-naphthoyl)indole 272638.7356 2485.567954 304404.8587 296773.8505 5950.423338 123.7769627 1747418.572 2453864.185 2066342.298 2537489.586 2365565.822 2364386.632 384978.7288 457093.9652 476650.6373 415841.6928 628335.4294 446893.858 28014.7334 27373.93544 568.662597 30310.4358 34263.66508 40794.83873
(2-Methyl-1-propyl-1H-indol-3-yl)-1-naphthalenylmethanone 67947.61808 64484.23096 58733.5908 61417.24285 57637.90418 59257.38421 26235.03557 34288.35725 24696.19868 31615.72231 32038.54729 28243.65572 255673.8292 261201.1229 284743.4518 275196.7735 254028.8514 247001.2338 198169.5103 197006.4695 208094.1761 190276.1273 181664.9881 195083.4741
Chlorotoluron 921.7913225 1127.285204 1087.892899 1211.161498 1016.474333 1361.237292 19276.62574 19609.78625 42639.63693 18671.81838 31462.62955 39163.76491 6395.896652 8221.44687 6008.349058 7687.718047 8211.410526 7806.060017 2730.692878 2371.870257 2676.242642 2619.252593 3388.519383 2576.656
Ritonavir 52.73917375 587.9517469 274.9370455 322.9491949 368.2067703 328.2645901 18.12914885 293.7301189 225.0083848 192.9281093 125.4851586 140.330339 19291.96164 21254.36521 18714.77998 20522.07263 18644.88691 18581.4625 17987.35319 16143.41859 17867.60525 16973.97248 15871.20648 17109.59856
Methscopolamine bromide 5425.287663 6120.298409 5114.881541 6227.291795 5336.541116 4906.550035 1111.605942 1142.905818 1167.259925 1226.690756 1346.693608 639.9415104 139.4246047 141.1634289 149.3465727 163.6232265 184.1262535 140.1404933 197.4236301 406.7153921 167.2482765 46.03169743 389.5290583 66.28531864
Parnate 865.5670987 1212.617037 109.0064684 818.478584 759.0116558 831.0468788 45.30193715 386.1453294 158.5559311 144.6293269 521.4425175 207.2062287 22490.33384 23218.76325 20792.79383 24066.75884 22256.56821 19692.14231 39137.68873 35974.56903 36987.95871 38200.05587 39157.72347 36909.63316
1,2-Bis(4-hydroxyphenyl)-2-propanol 14145.64485 15850.42383 15147.2343 15648.15566 14871.30458 15408.40004 2920.79938 2889.426454 2986.517363 2144.957102 3466.525881 3260.831251 577.5741476 425.061553 56.88490623 93.59192486 43.33233527 529.2133971 251.1360058 22.39980671 140.4554259 25.59042922 129.4897608 135.7007271
ZK118182 isopropyl ester 2132.156879 358.9830532 1710.605718 2179.166279 436.6618091 1696.964215 1122.914188 932.3975678 431.2570807 473.2142813 1274.364694 1859.411729 1068.210445 932.8088545 2185.11344 988.7521859 1038.840267 1084.771529 1740.729167 2106.130892 1243.452779 528.3401234 1062.263964 2333.921875
Tyramine 6758.005826 3114.637614 6189.601399 3033.187499 3694.264298 5729.159615 3740.975989 1891.034688 3298.203812 2573.340921 4464.268399 4235.34756 1115079.595 1147500.062 1139029.526 1958380.09 1192530.438 1883103.812 315511.7368 443507.2782 339002.6599 465045.5133 431747.586 338075.3821
Capecitabine 28164.22724 180.3764217 197.8167373 38.82728745 578.7321942 192.0931163 481.8674504 24466.68834 242.092751 136.2370973 53.13237641 34.33172467 290324.3192 303371.5861 261392.952 300658.6816 291179.1781 284923.9144 491600.5539 435387.2037 494127.8074 455369.3695 457544.0333 463557.1393
4-Fluoro-2-(methylthio)benzo[d]thiazole 144.1014884 27.8516654 53.13024566 109.4379868 73.56390499 142.1919039 403.7365354 242.0430919 87.49104818 424.3868798 511.0924065 243.0250633 4500.044739 2393.416022 3802.127174 3362.538807 2743.097079 3229.58151 2951.556819 3814.965033 3262.303485 3108.740784 3201.606045 3395.028769
Cocarboxylase 17032.6805 10451.32267 11514.39172 12349.043 10106.71972 17298.0687 12390.71563 14019.81604 15494.04181 12323.72537 21046.09357 17380.13427 1221.993658 556.038737 131.5840503 688.7804915 762.7818581 1227.167312 2309.49266 592.5863963 718.120149 3196.769768 541.5448761 4632.777927
Thioguanine 351.2700165 365.1809013 134.359426 445.5303091 135.1972209 433.3074018 5374.22628 9107.375595 8949.682798 6512.232569 6442.177267 8538.765443 59.13661332 31.61915359 145.312062 383.1693932 377.8754251 153.9136395 129.5020773 4.539764679 7.168075178 10.51317563 103.9884842 114.5779226
Cianidanol 594650.2054 517171.8683 637217.9426 441626.2226 581671.4419 580733.5967 545556.5283 624084.5042 616084.9735 582602.9901 649353.1787 614066.5369 68834.56646 79361.06119 84611.92191 81981.64577 27673.10419 81256.09133 19289.81403 14345.54011 2950.281607 10353.26433 14170.8827 3206.530379
5-Hydroxytryptophol 75.09445087 213.6883809 248.0302583 282.7244669 358.0764984 179.8754433 72.8105279 107.3280897 105.0451265 53.4884148 106.3624244 89.85058102 45271.67746 35784.95914 28696.71859 50238.88765 28877.43545 35603.9585 31487.51069 18390.91996 45270.64025 45734.16556 32199.07411 45874.48152
D-Xylono-1,4-lactone 63356.61994 64542.78171 5091.349032 5748.967566 4996.973658 3958.256453 7030.232166 3940.606305 20994.88869 7614.160959 38372.05342 5059.381183 60280.07263 66521.50077 142414.9814 69298.59477 132922.7088 72181.62892 245081.4491 164442.9318 144125.4989 57430.47744 124425.9685 11089.64045
Ethyl 2-(1-methylguanidino)acetate hydrochloride 3581.5406 6770.195906 6529.442054 7881.783615 6881.658831 4607.036083 3957.878881 2934.754886 4599.340532 3436.194434 4111.165988 3092.856681 763.9440631 144.6143391 587.3367964 723.3487795 40.77699415 321.2220103 225.9823872 1980.118383 2731.45724 218.772257 205.4303137 69.85227068
Dihydroactinidiolide 861.0452669 636.3935147 386.9418486 3190.355269 495.8283232 646.530626 1237.128341 1643.440365 804.3913787 4772.612239 466.0530818 11331.25833 132416.7445 144760.4882 126353.9548 151631.3124 134591.0704 141310.4481 139358.0572 126527.1507 137487.4301 136857.3578 125993.4055 139483.6298
Desmethoxyyangonin 18202.19482 17472.63056 18716.4625 19624.01696 19276.5554 17207.73413 83873.4483 72958.77994 74506.45874 76395.72037 87018.29111 32789.90485 775.8635805 3002.677513 645.3470405 909.0622066 678.6498538 478.5847248 2466.293049 60.38070956 76.35855128 63.57597821 255.5640156 218.6484773
Oxaziclomefone 82446.55829 83735.46135 79234.71851 85355.4231 81548.46322 81164.97408 78686.48471 80727.04378 78193.24625 73777.21412 82978.2965 79144.25647 3728.323658 510.2263731 3994.063367 3806.491829 316.6859567 4187.315523 3617.39697 2904.136085 71.68177344 43.74407783 3288.503574 2389.738262
Cyclocurcumin 6717.127351 5164.05796 6007.775629 5372.935687 5082.999576 5070.222067 5844.363784 5408.721563 5066.077776 6669.7731 6941.782706 6689.058803 11026.28308 10606.37817 10683.16928 11016.73612 9874.772851 10681.00648 3126.437319 3710.431379 2811.292249 3120.570139 2329.864917 4543.503119
Diclofenac 48688.93052 30122.90135 31086.08007 39730.65068 30819.22049 31498.65997 34271.79381 33352.10465 32186.49513 30307.61996 33053.23413 44893.89736 4178.082457 1069.356198 2559.745489 3037.678776 10915.56402 4374.837406 14810.06778 12884.37978 14250.73858 14469.06988 9995.199611 8686.316826
Rutin 319487.4038 298761.7691 319179.0558 343854.2948 303858.2268 347600.6987 216039.9318 206821.7616 59407.56471 219286.9409 230810.4683 214472.8459 5458890.004 5630833.979 5347415.067 5926990.798 5969111.721 5837198.91 7095693.719 6533715.295 7432120.809 7346568.972 7019320.402 7670143.489
Ginkgolide B 13710.58958 9199.618058 11724.16425 21369.83099 9489.288978 19544.76547 6120.011223 974.4995731 6736.816422 10813.62129 6819.524503 7160.884045 1923.547313 2276.88809 225.7658968 914.2495391 788.0616445 489.6189138 76.97621685 765.556322 528.9752698 307.0633599 194.3320595 619.7541705
CID 24721502 202600.2177 211960.0867 208774.1722 221997.5371 198599.7933 205014.5484 218060.6863 217094.8788 206789.1209 213556.1397 229339.7019 238152.8703 10672.34923 16598.06391 2879.560794 26556.43853 6600.499312 10649.25062 2705.856927 12744.6652 521.0255583 12558.22002 11928.54462 967.5488411
Testosterone isocaproate 5188.155327 8412.692467 5273.769651 141.0718045 4741.513191 4811.872043 5934.001211 4568.538856 6379.46691 4565.178448 5662.42933 5122.463027 54030.49376 81548.02234 55456.9415 59157.13579 63330.76983 61041.18661 96890.88304 62371.79938 62066.85956 66335.17735 64255.76438 63428.72293
Scytonemin 66.78591513 57.64064738 51.50702684 102.215609 78.89449572 88.12341162 53.3402962 15.76909271 23.19559861 65.60186866 12.61813165 29.79704432 4.912540956 1.571196177 47.39309956 7.660585686 34.05699431 8.714073183 6.858561113 1.787577046 46.32726846 8.946400788 5.637537227 5.200110508
3'-(2''-Galloylglucosyl)-phloroacetophenone 106535.3208 106349.1577 110946.5961 112322.3991 100519.1308 106047.0723 86383.0791 83796.00258 75263.74064 80433.38283 92002.27039 80478.65895 442405.161 422204.1864 455010.6424 448511.1371 415459.52 416433.3945 79530.70245 76522.39094 84403.18844 79893.85205 76169.95477 84502.43291
Isobiflorin 6''-gallate 10748.58424 197190.6626 210390.3174 38786.62323 190553.3108 223984.093 179082.3232 176210.7186 195146.0595 168195.642 216432.7707 139642.7159 38787.34088 79582.0436 73917.43225 73675.55386 23419.11067 73588.08715 19753.98067 24727.65835 32678.05436 48827.37341 33215.75167 40999.05245
Sophoricoside 95800.14473 98992.83699 103277.5448 102090.6505 95064.736 100255.1283 91792.38325 88767.81897 80636.2125 84496.50195 82897.31948 86666.72409 53861.58434 59711.2302 52024.97124 63937.68617 58600.35544 56975.04598 22301.42968 24233.82207 24684.52453 22108.11508 22776.95492 25975.36082
1'-Acetoxychavicol acetate 124.1456977 18523.86264 12376.83991 19496.87554 16711.99766 10752.02965 2500.20968 1730.12072 2938.031025 2934.73097 165.1254809 3233.140833 1716.976579 2863.952595 1096.60193 2623.241513 1316.487269 3004.097163 882.1174478 1350.605965 597.1536848 1452.145174 472.8018057 1567.722892
2,4,14-Eicosatrienoic acid isobutylamide 199326.6463 208472.1928 192946.7614 196018.0036 203277.5387 179308.1504 145790.8546 145774.1896 151269.4883 147293.9993 178194.6103 175826.4468 210709.2505 217973.7042 192350.5001 188298.3242 167054.4386 198451.9083 147291.8591 126883.9355 135864.5114 126705.3388 117738.1019 125102.9226
alpha-Amino-beta-benzoylpropionic acid 78521.14974 80041.06295 80689.71402 80311.53262 76879.30089 135836.1833 37102.12096 17013.11978 52772.13566 36082.32817 15357.77313 30776.27267 11023.92191 12756.2031 15764.74488 11405.50432 11561.61786 12536.83441 6472.058875 5586.637236 5555.49191 5495.404659 5658.940881 6638.177956
Sodium dodecyl sulfate 3224.394783 95.65467972 4549.709524 4394.13059 41.34345787 5276.126003 5423.005927 6882.930943 4875.302924 8959.458811 154.3690292 5687.772908 95128.95888 104621.9081 89305.13642 100859.5577 98162.62894 94766.44542 17025.94269 16402.16706 18247.3801 16567.96842 17338.98705 18443.30718
2-Methylpropanal oxime 4579.864922 4836.713705 4055.090512 4818.590036 1438.377805 1616.348022 4138.051718 3293.15887 1903.89486 3194.541006 1568.311918 4390.324238 2183.325108 639.780714 214.8262739 2043.841084 470.3878337 1985.557631 344.2110224 84.78042602 337.792345 26.45246496 162.5869998 537.4600242
Micromelin 13206.0599 9546.561525 10838.18032 9720.074129 8772.944434 9622.815366 164657.2773 178892.6012 41061.42438 189796.8388 42547.52579 178904.1325 21938.31031 29640.32441 19135.31578 31021.99077 20371.87518 17139.14971 278.3742708 455.7633955 209.1464472 1220.570594 819.1845321 219.0011951
Retigabine 52351.15102 48078.16064 47093.90438 50303.71592 46399.9615 44743.1266 48662.79654 47560.32226 47272.02846 48391.94257 52990.32813 49061.24982 47415.37804 44516.05678 46292.79432 42408.53977 41416.04706 42880.75429 18202.61909 11582.0324 17628.15455 19814.99602 18154.10281 18370.20228
2-Methoxycinnamaldehyde 102724.0457 147367.6544 114218.396 115674.5576 135123.8507 108729.3576 102002.338 113758.0811 132158.1902 142587.3619 114258.262 143625.2997 35185.36568 55762.01696 33411.69893 34824.91918 33557.89027 53711.76373 55446.51513 12810.21705 34166.27087 54576.15463 38491.1813 20153.80226
Adrenoyl ethanolamide 30808.49482 31864.39445 29833.80239 20695.9424 20137.77238 22803.64852 38777.80675 40793.07459 69396.13952 79781.08823 29332.73508 76148.47966 82128.81529 89267.10081 82282.05391 68221.90231 124137.6992 78381.58499 127352.7724 57000.75987 87280.59496 112422.1341 59665.57488 85085.69733
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 149845.9541 159940.3405 166835.2793 166036.715 164756.9656 167928.7497 198575.2693 255395.6199 237164.4602 221219.702 241369.2727 214321.9848 20744.31529 20761.95047 16786.98068 14316.45508 25027.13598 21358.23446 41.40028237 62.89685204 12009.80031 155.252226 228.0676344 340.955067
3-Methoxyphenol 27641.90859 28627.85095 25029.04466 25073.228 24191.29939 24318.79264 25307.35451 25128.38852 28180.90307 23523.4112 25765.93655 25003.62654 24758.97262 24101.14353 23669.63542 24228.60198 23797.19495 24526.47797 11502.84758 9837.790949 11314.36038 7462.549576 10664.29832 11208.37081
p-Aminobenzoic acid 2999.813976 754.1863777 2678.071264 1170.838149 2539.144189 266.3469869 230.5757255 871.9067433 520.0654563 508.5610405 375.427184 804.8986055 2031.647515 2249.521637 2181.517487 2994.526104 2425.853621 3246.248169 8703.542086 8741.928855 9836.266897 8813.324346 9088.865404 9509.008797
Bifenazate 17359.49563 90.7013636 11.52839388 87.48056715 23.39590625 30.85544581 104.3014065 52.55606521 1617.47039 1403.032884 21.4221757 1177.315839 17058.81857 29412.19948 37135.23504 26659.35389 41234.07933 37868.84288 29524.23919 13755.40234 11900.25547 14050.52534 14689.83872 14431.17459
Pefloxacin mesylate dihydrate 300877.7939 24380.60321 238770.3163 264834.3857 234352.2175 238954.0439 955240.1356 986013.4702 699116.8578 842342.3398 525806.8377 922942.463 879965.1145 880175.8895 818668.4145 1048151.04 1112913.28 1006351.537 258867.8323 125924.6742 42233.38948 131261.3417 6774.638944 109959.9398
Chrysosplenol D 2026717.359 2063453.057 2137254.876 2172058.521 2086531.245 2093845.204 1252871.501 1260561.719 1179248.917 1261441.749 1333197.821 1254062.221 8604258.676 8802385.83 8360174.107 8657110.64 8265675.108 8638142.651 5095581.396 5064723.202 5056100.166 5139432.288 5182672.125 5376324.23
Nafadotride 8775.370995 8253.459764 8174.757818 13722.07742 8766.195129 9625.966337 10152.44861 8912.679364 7951.91279 8574.46804 10663.96642 9330.392739 3935.62554 4093.154715 1939.566753 2129.137707 4024.882537 2513.593268 906.4392115 1929.576313 1046.859974 2461.350215 962.5634133 1893.933967
CID 164484 26027.1961 14635.3798 22308.07358 27334.21541 26359.82166 24873.01444 39422.68423 71827.36525 30982.32049 67269.25795 34581.54599 64889.00309 1722.134054 7133.451675 559.3418235 569.3307495 1345.914713 7545.921727 3345.772985 429.5587779 1072.537826 2467.822793 1165.196095 1147.254415
Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 92656.84476 66613.91346 64460.90196 138318.7267 64969.70186 63186.28885 84021.94522 68501.10364 65659.63753 67123.40142 70229.61031 81765.5311 3066.356292 2557.619135 5200.715858 6187.847891 5169.529824 3654.580787 6383.079395 1150.832621 3708.466849 2966.503251 4517.238286 2486.743943
Pentagalloylglucose 6523.048748 7679.669466 7672.778212 8272.291958 8331.839537 9023.055362 4448.975933 4338.834323 4716.068447 5749.075464 6726.47159 7038.80832 236.5129884 321.4332435 271.8534232 185.5712921 67.17484098 68.73728768 293.6698477 190.7786362 145.8218007 152.5566679 54.67708468 322.1001701
Cytochalasin B 29362.43988 30419.2459 32243.40799 29930.38518 35273.3857 26900.06694 23747.67959 23449.66481 22563.61481 20784.84389 26785.16436 22779.88074 950.4926538 1045.521153 1167.434112 1093.524733 1193.072648 823.3041114 416.6057394 171.0972939 1165.554367 58.93352263 286.5192446 974.2103216
Ac-Tyr-Val-Ala-Asp-AMC 10402.23095 9759.532091 7110.707602 10634.10519 10407.46626 10253.3534 8598.533294 10351.93877 10518.81572 8794.823846 12470.64442 9146.939816 1064.66085 604.6889449 404.4200394 606.470929 959.529943 680.1181135 2778.923219 857.0936989 1441.48026 886.7053625 819.5506317 1386.724075
Carnitine C10:0 212305.3056 214152.4683 201810.2831 211195.7388 185595.0478 211431.6876 590810.1212 604358.6013 607131.9983 559671.5727 574741.2574 449079.3648 1374.988445 1170.595822 1498.078129 926.4337373 1311.262182 1899.909208 3389.161412 4311.519676 4636.912229 3710.448064 3236.601006 3074.061316
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 152.2485245 2087.870417 255.1331141 56.69475279 943.1541095 853.4938713 100.5571984 516.5728503 140.4851141 759.9656253 116.5438165 447.3224655 23895.22423 21307.69371 21328.44456 20868.4845 22626.57321 20083.68048 38526.69126 35898.24881 40441.2525 38918.4813 37644.31044 41253.86311
Hydroxyquinoline 621956.6046 615060.275 596063.3324 634882.8005 582940.1287 619110.4321 1027172.088 1056025.229 991295.8977 1045474.996 1161240.009 1128632.394 397098.563 386313.1753 368849.3904 407876.3158 395314.3417 386262.1034 117111.4662 106614.1174 119093.3493 108953.9121 108935.6729 120007.9013
Nitrate 259160.4491 255940.8706 283550.8867 268585.2072 263216.812 249477.8059 217096.8344 230523.6892 226749.119 233851.0709 224498.1715 231333.3475 241882.3648 260929.9009 248926.9164 243659.826 222214.0252 239538.8198 257842.072 284918.5228 258777.8057 253129.6933 266080.4546 257589.353
Methyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate 16144.05038 16535.60485 14529.76234 15318.4575 15913.50303 15269.29044 11502.78712 12964.9622 12602.95125 12643.1097 13791.63713 11418.72553 1067.240969 1168.115002 761.9185578 1629.129497 3477.983595 575.4222565 616.6075464 300.0808103 313.8670833 275.7322379 513.0534314 380.1288452
Dexamisole 1941.943049 5153.600325 14320.04159 6011.209943 3222.258889 15698.52425 3223.135436 16287.43508 3240.014654 8499.916661 9030.390787 12456.49962 55537.81464 51546.619 67256.7997 41475.58438 59130.63835 61119.47166 62444.38144 64151.10554 64320.9323 63810.36368 69157.54494 66155.1553
Pitavastatin hemicalcium 3790.675869 3525.644563 2905.922082 3759.243986 3192.50563 3392.963773 1861.710755 1756.695517 1671.209708 982.2600122 1838.591155 1575.184844 547.3956132 879.0664745 218.2522012 1014.400609 672.120118 733.5974632 101.1697841 85.42535187 499.1146611 279.0107294 291.0360094 373.1975927
Livalo 1480.527163 2983.363144 2721.078275 1496.519094 1424.151074 3613.214967 2478.502196 2408.879408 2048.010041 3105.630198 2932.11241 1176.876323 3968.52427 2745.29078 2161.524734 3724.090257 2706.148626 2732.791814 2706.701863 2399.871362 2551.453118 2688.881585 2120.370127 2687.974799
Azilsartan 21469.07831 22540.19252 23587.98713 4040.748276 20023.26087 19902.02091 25376.72426 26403.9908 24112.44488 24012.4874 23703.82158 23124.90812 7769.65511 8483.424006 6590.42049 6360.121995 6430.701044 6810.328454 5867.125965 4161.021086 4207.676265 4421.753987 2455.008823 3805.81322
Acrimarine J 8689.773125 8520.537668 6317.595735 7238.330475 7525.373574 7547.002209 7340.868786 6204.890336 5000.128247 7567.427833 2854.476092 10077.62379 105.0528353 463.9717891 564.3023774 279.1695834 612.1655272 383.2851084 444.7814256 120.4210164 98.10978182 105.8321164 311.7772408 196.5050527
Acrimarine I 10695.09542 6020.40155 5752.079426 9150.030816 7371.034344 9335.168289 7321.544869 4026.810236 7634.323292 11933.06644 10969.9266 5209.104107 35018.80175 38060.18042 33226.84234 33121.22019 34497.04148 36130.58718 17952.80096 17123.78403 18242.91664 15684.77257 17132.76005 18287.87309
3,4-Dimethoxycinnamic acid 65611.63527 63375.06068 49956.01138 67945.6414 62945.94467 66347.32863 64756.53366 65836.62304 51676.91388 56691.2818 59758.17363 53643.50678 14011.36456 12355.6265 27749.0748 29047.97685 19258.96447 27484.82282 3538.859868 8675.096989 12094.72167 3439.19332 4606.520299 9780.815477
Derrusnin 18750.45301 19249.79904 21137.4677 21335.75158 20719.6232 19756.30476 14669.88912 13434.99776 11803.16652 12801.34072 14744.23784 12697.12449 3181.327724 6403.757454 7172.82781 6192.312726 6611.278381 2772.698707 4067.421144 3758.706568 4160.096752 3504.922602 3738.107304 4398.80294
Aspalatone 341752.8006 382528.9586 342459.8455 549749.8879 337242.6847 360428.3404 287342.1509 287362.9632 247059.9882 269034.6262 301097.4947 272680.3214 167855.1209 168371.5767 160613.511 167495.7032 159640.7956 161947.7253 85336.52438 79215.60003 84431.49045 81840.54574 80727.10247 87510.40699
Phytanic acid 158071.5632 303419.6863 227227.0152 147620.7595 98991.86598 240001.5177 181261.4195 227517.5202 218559.8523 460460.3001 231962.3767 221187.5152 143665.6035 100323.633 84589.96741 42639.23446 153412.4228 122527.744 94066.56131 68464.91341 79716.97859 54701.88238 90873.72785 155069.5083
Trovafloxacin 10658.8381 11867.62665 11146.64592 9369.544055 12780.5583 11349.45192 12635.62519 11891.03502 12656.69214 3063.068079 13721.70515 10900.1759 1996.893459 2669.506613 1717.388756 2814.377093 4267.183435 3902.99609 1320.599173 582.8228038 478.6670239 1019.112242 1015.310756 2220.739486
L-Proline 222.570119 502.2162246 149.9726982 323.0004035 114.4112434 350.0437895 258.9482269 120.8171614 223.7207958 77.01080745 314.8246529 189.5172547 1572.892969 3564.942582 2972.384715 3521.462744 2373.642602 4242.044257 3705.100192 1942.672657 3526.373152 2883.45321 3035.818791 4150.870473
Gambierol 615.0440633 882.3965774 530.0201533 16.4788635 11.41663153 53.21558279 31.28509524 48.14725464 326.0409178 115.9589024 44.48077819 16.47895513 5421.376803 5095.8814 4405.712745 5267.399896 4713.83049 4556.970357 3412.521779 3531.101464 1355.059134 2020.288928 2528.408016 1602.306255
Cyclo(L-Leu-L-Pip-L-Aoe-D-Phe) 263.2504304 136.47028 150.2298994 198.1307538 433.1747831 321.8842682 94.91755271 213.9306028 81.06642623 56.57151564 158.5240083 153.6133375 4717.069142 5495.833691 3809.628524 4313.317902 4128.687064 4408.111853 1981.42915 3237.419337 4171.953759 3174.912349 2021.308321 2778.585642
Coproporphyrin III 53.13075831 1794.066586 30.64783616 2137.342628 2128.094355 1585.642445 2060.311809 88.95364235 2055.849875 1931.258838 54.74108574 1818.121722 41649.71376 30624.29135 9027.553419 11209.84356 10523.12252 9883.866245 6135.804888 6438.631925 5833.760048 6360.879121 6077.564399 6278.540972
Leu-Asn 24419.62827 24408.74869 24257.20336 26661.09913 23989.62554 23651.67912 23348.47295 21912.58612 21571.31995 21541.23802 26513.67589 22755.1834 50709.40403 54039.95296 50679.84867 53018.26901 47324.26582 50777.42472 45860.41856 41303.87858 46271.49182 46077.76333 45459.00577 44064.5424
Tauroursodeoxycholic acid 16782.82593 7473.641288 7310.375862 5081.942691 6699.077068 9523.458172 9408.623992 12152.32938 7080.889833 7536.299992 9215.071406 7337.697667 14644.07582 14240.93796 13658.75654 14255.7436 23835.63204 15765.71513 31424.05601 23473.01708 25725.03216 24389.39923 22528.46359 23041.79311
8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]hydrazide 28915.55216 28040.86533 28887.38509 27425.16404 28827.56996 25924.84649 34072.7983 35759.8492 32847.47381 36341.50525 29759.70285 32993.31998 22067.6651 23266.34788 18656.91857 22956.47911 16173.15944 20573.51805 46252.18698 43828.18984 40402.99517 38705.25568 40285.82542 36830.46117
Guanosine-5'-diphosphate 1253.998898 2184.5263 2645.773737 2163.921559 5737.422582 2687.898339 4756.497005 5545.889005 7463.880125 6860.544069 6831.047141 6049.371131 6354.030624 5303.594869 5237.117917 7628.194174 4162.258742 8448.341996 233.6636431 630.4963372 1132.187432 210.8644246 238.5060366 1199.412459
Xanthosine 7555.086876 7096.130331 5075.520169 8236.138638 5602.672327 7831.823675 17468.00387 18310.47235 17876.10064 18381.85 19377.83772 18288.68545 33740.85594 33743.07182 31484.31374 35189.13961 33237.93016 32912.68796 47101.37161 43056.5154 49061.57444 44996.80182 44955.77257 47062.40516
Fluphenazine hydrochloride 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 162.9543258 620.4025432 660.4795594 453.7786234 661.221417 448.4906823 259.9937763 1581.189934 2477.490329 2562.412744 2287.958169 2438.292692
Flavin mononucleotide 2596.921533 2751.328566 2885.415763 2642.218373 3085.671554 4244.65548 760.3638506 2957.466161 3599.328526 38.43021686 2084.597572 2269.362512 241.6381889 282.3531078 273.3501961 138.4140039 204.0090888 173.1930858 52.11386831 332.5260195 266.4248681 214.2338177 178.686117 182.7581243
5-Fluoro-2-hydrazinylpyridine 47905.16933 47412.41795 48180.62762 49746.53003 37598.99046 46183.7128 45508.17306 46103.46624 27365.19832 30388.2933 27468.70121 26485.8161 1389.489504 189.0741919 84.42739578 220.9563625 109.2566056 282.5017883 139.1631 1207.802721 202.6548288 177.0983439 77.14562623 92.73137876
Asn-Val 166342.2687 198985.7353 14704.84274 91361.82293 153.1776076 203473.0936 36531.08837 47077.71607 45879.32809 44253.66551 44987.59192 45447.62777 12038.82899 12.89975918 19.98246407 13109.79274 9077.111487 26.25739813 20.61812589 29.32798479 15.88918617 65.52247239 63.82535698 14.00396178
Pipereicosalidine 5082.125824 4949.173334 6254.008477 5959.551031 6367.532453 5143.076785 6534.630365 7471.288943 6639.948719 7157.330446 9339.571371 6721.23307 7376.833434 7077.556703 6777.586656 5939.957771 3362.343155 5558.744691 5403.731489 5021.237981 5704.931198 5991.836588 6105.372646 5022.845409
Tegaserod 4203.940939 2446.82052 1966.141469 2472.921832 4156.22853 2622.598515 987.4253025 1904.912617 790.5154817 2896.811156 1298.429739 2447.177361 47529.57104 48398.5574 100112.4214 52094.03546 42479.90433 45148.86996 72935.10237 61821.37884 31964.24028 29345.53489 29950.38462 32247.4619
Aminopentol 10230.37383 11244.96877 11011.48197 8335.689171 13037.1283 7693.828467 3679.477483 2908.14612 4041.852565 3688.454071 2540.736018 3896.887029 5116.512288 5738.876793 5301.807348 3961.939886 4105.843426 5328.365332 19083.23766 15581.0701 16199.05157 17040.24428 15144.25023 15813.04155
Tritoqualine 5314.652297 9597.169634 6936.302319 9016.726958 9403.63392 8778.034851 10483.37206 11668.12476 9374.240658 13118.64788 8188.1747 12326.06039 35.45054895 290.5547328 598.3040956 396.404335 324.1759078 141.4547969 1116.980997 1477.363926 470.3365354 2712.262956 3346.97733 1351.818513
2'-Hydroxy-5'-methylacetophenone 547.7392143 536.274022 443.5879098 443.3162361 536.6713154 440.9083223 1035.984663 1215.030495 1205.172114 711.971501 749.6118171 937.5010518 13.97689489 27.88142916 29.58882699 12.38530818 6.366308431 101.6375568 12.92066885 29.573986 4.557695737 28.40233923 1.331128233 27.25918293
Succinic acid-2,2,3,3-d4 1964.678932 1946.357286 2009.969967 2176.93529 1939.043556 1758.659822 5111.511248 4616.101505 4570.128339 3940.364239 5348.39253 4739.868814 1771.963595 708.0056387 1097.183045 286.8996787 699.4781985 953.5459316 271.0475462 78.58851471 176.0986803 123.4676519 207.8283052 225.7565404
Val-Met 6907.629567 17475.0245 19183.65163 20869.74254 17230.87346 12061.13173 39231.4244 34029.9183 36253.02192 35590.93723 25895.34405 18410.34804 4842.64229 22163.81846 2475.954651 3582.811436 4782.474094 6073.588328 5310.576841 720.0387415 123.7187634 701.5631719 3346.74575 267.9248754
Telmisartan 3516.848391 3541.443277 3613.462335 3692.229259 3723.801037 3847.999487 23527.66568 22101.8288 21206.52199 24108.89722 22705.35352 23077.94795 214.7980136 59.84528229 90.18982224 299.1708301 258.0662548 93.84276069 125.4506867 63.5684138 105.8352482 42.14469525 171.872056 22.54326245
Olmesartan 2429.365183 29629.66577 27715.10601 22655.2867 20677.73823 28101.86803 28314.39507 30163.89587 28180.03963 33020.15773 33125.711 30519.44866 6785.158377 4427.419481 4171.410307 4413.63812 4528.065379 3930.441024 4774.382041 3674.101166 5921.207663 5056.758026 3771.612404 6044.524458
Paliperidone 8016.538483 9436.769917 8770.096456 9864.48688 8483.782991 7639.876905 12336.60752 12863.89139 12170.06288 13174.54535 13265.495 13008.85713 2103.777194 5360.951632 6293.878994 7905.520487 5776.127521 2374.644594 2093.921953 1638.138725 4263.976426 4627.76565 4807.987297 361.2421324
Hematoporphyrin 1134.999269 42.38786088 1094.151421 957.5216359 876.2128991 1187.365349 1095.215863 806.4115574 810.9621087 1429.268749 886.0928769 1184.543143 15589.66168 15746.71319 15150.37296 16503.63548 15559.95946 14805.48178 6853.123658 5966.430411 6735.547644 6039.599893 6177.420649 6838.655032
Pixantrone 502.3087179 903.1289868 538.9954845 460.4497279 286.198766 818.8046326 2951.353359 3729.708716 480.405771 2761.400045 3540.637447 3130.139214 1861.818604 1906.161896 1255.958176 1826.307582 773.9081115 2526.699289 1292.282767 1289.182433 1656.630433 246.9580739 1267.45593 611.826774
Gentian violet cation 643.8059344 227.3830379 344.7828233 82.89818947 363.8119973 146.7486726 7291.621846 7610.860055 7637.640324 24456.91115 9817.005387 9127.367642 11576.50358 9701.200819 14005.63212 11057.37397 9438.456993 10329.86466 27524.53542 29028.54577 25652.92028 23528.61518 24384.13255 21087.33955
Desmethylescitalopram 85475.37334 123075.9641 122395.0184 162472.0828 112835.4517 120571.4441 74709.83283 67537.07715 59740.5065 66046.93133 73611.05484 61326.84632 60.72052067 99.42274068 33.37313158 85.28689001 6432.71852 88.76375228 3042.397483 126.886957 28.96976931 36.79612581 3359.904588 1136.710488
Sulfapyridine 1957.373991 569.9999607 880.4070059 481.0947731 335.1369548 654.6367479 503.7507564 535.4804559 818.6053389 347.3623188 239.149713 922.126901 31434.26356 31826.48137 29740.54995 33078.71703 37432.61063 29235.49656 66415.25732 66772.90149 71454.13083 69998.91726 63538.55736 68485.61309
Anileridine 50039.97261 51441.95999 51140.49171 52991.85688 47892.2633 49302.38656 49051.0676 52752.71822 50683.5819 50161.84221 55366.42504 51612.14499 1846.658385 2324.03386 11318.39419 3132.749774 4154.000157 2242.187151 2245.653332 1656.853421 10011.45451 7778.91312 2513.226679 7490.263213
Trihexyphenidyl 511.8916079 146.8860194 311.9842127 239.976193 417.2549963 21.85387962 210.1198731 57.80231911 24.12296178 328.7068537 468.1191418 43.34944095 13470.54824 9007.105506 6761.705348 15101.66514 6556.667661 13846.4207 6468.406454 1632.929612 3952.420705 1841.079409 2886.309821 2856.484875
5-Propyl-2h-tetrazole 11279.52276 10266.7222 11866.48491 11167.11248 14144.98673 14413.45343 20084.71183 19241.65648 17292.78793 16484.16586 25373.38616 15985.67725 24073.86201 27700.94543 59441.18746 23395.85652 21644.52323 20271.64547 11282.4197 10363.17442 11532.50556 10761.43797 9218.357193 11403.64231
N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea 326.9788698 221.0723275 70.94556262 262.2849305 323.4027448 379.4021833 334.70268 191.5344917 327.6315774 218.4365093 185.5217481 207.826649 16772.97638 18644.93677 17616.15321 19379.10407 24240.40617 22184.71309 36247.28137 29149.69413 36752.0402 30736.63913 31109.9304 37253.88221
(2r,3s)-3-Phenylisoserine ethyl ester 234.2394403 3497.469793 1123.659575 436.2711887 1829.593281 2091.94092 862.3208503 856.3232293 27.98882484 448.527207 2930.603734 1068.471185 115651.5398 106779.3621 104260.9575 117658.5885 94792.5643 101709.3611 88440.82106 79888.49046 91077.49785 87791.13379 88517.70345 94915.99062
Artomunoxanthentrione epoxide 133123.948 137330.2352 132122.8245 135690.5537 129354.1966 132468.2415 171178.4705 160508.2841 158599.1573 156370.7481 171735.995 165680.1265 54701.82802 54465.79957 52397.59317 48264.13608 45633.61389 50109.90738 17498.90084 18786.13038 17936.53377 18566.05896 19446.10785 18417.9683
N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide 7872.186395 7429.767803 11868.13192 11603.5514 9739.926326 7149.918014 5185.154499 5660.241425 2521.560887 4853.113148 4619.596343 2087.714198 1121.697054 578.3122125 1007.713582 1670.818501 1144.816425 648.1559563 1309.270607 875.4000346 536.5551526 4554.575018 491.4568901 3038.237617
2-Amino-2-deoxymannose 9428.072194 8589.993834 10691.52057 3148.148356 8703.404497 7871.097406 36022.03374 39383.0026 31689.79297 39035.64857 37686.80917 45578.83582 10857.78468 16479.5881 13247.20713 17984.21798 16197.31794 14485.99906 1890.656728 1166.997418 652.5338157 323.5529599 1812.310296 1280.939346
3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 116956.7114 118695.7395 108734.7937 125436.9878 108121.9163 114872.7654 139824.0365 139835.8839 121239.5939 137523.4701 164629.3388 145252.4138 13675.03762 4239.597783 845.6626185 13591.31845 1976.01177 1348.505796 274.4416544 823.3928574 7764.47823 7450.622079 7621.312162 840.2322864
Gomphrenin II 22865.41541 28552.40304 35165.14249 45058.34875 49801.29971 38151.52948 49021.46428 39271.49947 20320.72349 46238.25964 48573.62297 37443.77254 12391.4333 186.3673308 16939.28042 8117.391396 13791.12674 14230.66861 4112.928785 1938.865951 9483.743347 2714.826482 2410.782651 10053.92726
protoveratrine A 1103746.943 1104046.904 1115541.9 1150247.159 1101155.564 1117563.336 1220418.744 1225390.701 1178941.016 1200052.045 1277550.721 1229003.647 1018642.792 1004042.83 1007397.571 995851.1633 978929.8821 983611.5955 284413.7803 279868.6596 253590.366 269804.86 300217.1827 267180.9996
Sodium cyanide 818294.6231 847334.0929 883592.8241 882174.361 850282.5096 856057.3714 808462.2896 787352.9718 782186.7618 808943.1665 798107.9772 783246.3308 176357.7088 197345.8358 174993.8577 176030.349 175381.8525 179960.5559 146630.3901 148765.7633 154031.0326 151384.9241 148117.7061 154319.3217
Ilomastat 6753.168422 8764.796857 9334.563821 7855.808465 7740.31645 6574.644795 7663.718785 8191.07861 15.06847092 19.10476743 7148.401951 7139.028457 136745.6648 123166.3872 124256.9342 126888.9903 120885.665 121748.2337 275620.2491 259929.5303 274947.9315 254758.0597 276157.4543 287324.7836
Domoic acid 14994.39967 16361.65973 14129.63392 15452.97509 14616.51399 14658.12264 6744.831998 7580.304962 6500.377456 7151.854189 7769.631667 7331.69596 8312.622027 8617.399009 7846.867631 9158.162903 7664.999383 8428.9711 3368.267199 2965.399016 2091.322657 3481.48555 3075.928356 1635.551256
buddlenoid A 1538.676789 4125.857494 5627.512005 5068.122921 4123.240638 5526.559216 4585.324015 1529.781409 3746.387883 2693.958242 2989.44591 3730.075878 8071.901561 10277.67702 8284.897717 10293.46315 7694.417571 4399.002575 683.6715216 3720.307886 2870.155114 3787.850671 2319.03745 3617.234686
2,2-Bis(4-hydroxyphenyl)-1-propanol 41.89662959 6.024925335 51.55904402 47.08926146 12.60513393 72.16027792 31.60022896 38.10054293 64.38878134 56.52920344 37.54524595 10.66169547 3946.044225 3742.347776 3275.873597 3806.491922 3593.34261 3601.46589 470.3641463 337.621092 358.0973742 661.2026244 172.2531772 691.8866383
Narirutin 302.035195 97.16114654 22.38902568 256.1431502 306.2322485 111.705285 538.8556083 679.0773284 600.5624847 610.3798913 776.2697605 648.5659672 15.54286419 5.773083081 57.12057561 63.89229456 25.29431598 71.53445303 4.893149263 11.84225567 25.71862587 19.05213862 20.76085752 18.20739299
Asperuloside 47261.59874 49178.28623 53790.58967 51312.6325 52233.38848 56303.78924 87768.4344 92477.94645 82944.18243 87107.10611 84930.319 85360.01282 242420.4765 248292.8047 250792.1351 266830.0781 249771.721 247771.701 162624.0444 156255.0843 171053.6324 174817.5409 177907.5382 168206.4243
Flufenacet 1058.245158 1263.369456 824.9296181 912.8806569 357.0273205 358.0988084 297.4819003 232.6448061 503.3900256 654.1703283 94.83578702 397.1045126 86.00603805 43.15645931 26.21136989 38.93900957 32.52376464 36.57886071 9.511219352 60.49145095 49.42221567 29.79674038 26.59570899 13.17290702
4-Ethynylaniline 27361.59155 28303.71473 28265.43235 28748.56984 30539.30635 26977.75259 26989.64565 24804.30287 23591.30679 21742.29772 25748.70912 24374.72313 159785.8323 146027.8256 161811.6953 157524.4957 146544.5386 165005.2845 88037.95611 89944.14125 90772.93849 90857.71736 84183.84751 96564.47302
Kenpaullone 4808.748711 14942.0307 11259.14394 15695.84928 11433.3747 9180.283353 1995.252514 1414.126978 1984.85453 1771.981015 2757.101175 2021.431244 1969.239862 1860.313182 1887.357783 1694.367729 1128.508167 1741.003898 938.2516461 531.1406466 679.155355 634.1081861 368.9851845 1039.685357
9-Dihydro-13-acetylbaccatin III 1555.030478 1194.692668 16.42151213 74.90248465 1217.677982 111.5994567 822.1120054 963.0232343 779.94471 402.0786395 84.78914901 60.99453879 22303.08287 22332.13521 22398.5941 24891.4732 21584.35748 22065.1138 14866.18881 13266.95713 20200.68678 13704.89934 13198.98742 13858.05925
Sweroside 20267.24541 62542.75751 14415.02028 12970.06969 14457.52487 15290.12986 5102.91349 4902.700934 2571.160446 6751.152533 5112.438034 2453.076794 1058.667402 2018.885808 772.4739047 44.07938902 1287.217865 5.797786289 31.32099947 1589.503903 12.36159364 11.14969334 1072.086186 17.4515929
2-Hydroxypyridine 2054.227765 2433.266343 2134.048882 2115.217331 2183.564625 2417.053552 2341.135414 2318.953274 2082.695214 2184.745154 2359.35372 2139.117855 7323.748863 6839.373932 6831.359521 6975.807826 7222.204608 6724.451513 7966.98296 7738.225144 7895.734412 7376.511716 7118.885635 7658.36703
4-Hydroxybenzeneacetonitrile 35745.00122 29528.9701 32369.3816 31954.90514 30371.21956 34937.30816 30931.42577 34405.07464 35785.26134 32999.54206 36001.06244 35559.28033 4349.334185 5971.821243 2671.093159 3885.362977 3913.420706 2145.147846 1488.736791 3360.020404 4423.338378 3082.378925 6778.520624 5464.823923
Caffeic aldehyde 12428.44722 13059.68679 6477.745851 12208.15282 11610.60589 4860.514544 9373.536772 12652.47624 1889.808205 14127.96991 15268.83704 3478.424913 22074.89779 20943.74291 22057.50676 28419.50591 20168.64733 22641.07302 5677.534805 8673.354966 9142.05827 5082.471948 7281.889368 5089.609315
Dronedarone 4895.416748 4816.164895 4434.278552 4438.379064 2966.847771 4581.982577 5434.486234 5573.521798 4770.52029 5851.120237 6129.690542 5033.051246 7455.42692 7642.109184 7458.224719 8508.256744 6485.753448 7329.775453 4277.172811 4364.274578 3594.202588 4405.847476 5426.395241 4151.017473
Benzeneacetic acid, alpha-(methoxyimino)-2-[[[(E)-[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester, (alphaE)- 31993.62756 33720.77277 39965.1602 30125.23933 34759.1316 32014.07727 33090.58816 29082.26403 37192.5535 41943.10677 44532.67365 31988.26103 12181.0912 12708.81584 15833.92506 17416.18066 10811.0005 16090.16182 6220.93247 13757.16681 9680.468397 7048.510612 11440.99258 8238.76402
Barbaloin 2447293.642 2389106.045 2754409.615 2481971.138 2220258.878 2361529.509 4100784.233 4230144.369 4209848.61 3616673.747 4678215.87 4681069.713 398970.7648 445.2891075 423466.341 438105.4681 475378.5645 450722.5318 245380.6525 196083.8273 220014.9259 253276.3411 276.3924199 290716.8343
Disogluside 3313.301727 3093.353575 2775.050253 3075.277949 3623.157732 6388.460188 1844.887807 2477.350639 2442.113519 2479.072735 1962.972367 2832.187753 5739.291727 3158.956133 3102.129663 2670.505174 1110.612344 2542.328466 2672.344073 2872.320547 2879.035035 4233.226911 3770.765805 2890.979402
2-Thiouracil 459995.8921 476895.2159 484726.3397 503682.31 464752.259 486738.6997 416085.5316 445131.5799 404816.4527 437217.9615 405142.7221 422947.2504 185441.9438 192930.462 183941.6239 174464.5194 173489.2926 175376.3158 155778.3431 145757.9159 157608.3493 150901.8253 150540.8972 153886.5614
Malonic acid 680.1962427 726.3878694 851.229919 838.5990794 682.8858676 872.4211577 4274.267525 4092.83975 1579.427615 3921.088131 3887.78577 2593.382836 541.591517 1699.620321 1046.449689 362.8644183 628.745445 320.1688064 77.5117055 106.4412971 83.47543062 37.50465243 102.6867618 17.22486176
Dodecamethylpentasiloxane 2303.183534 6236.909631 6540.628891 8013.670813 5893.941408 6456.61884 5302.695962 5261.135383 5084.833845 4373.801965 4788.929223 4846.901738 7468.089609 8260.20406 6964.667882 7185.214632 6271.410594 6933.378589 2213.89555 1716.452334 2307.366985 267.2021824 1657.396964 1284.35914
Glycolaldehyde 54057.41093 87517.73626 90235.09885 52965.28041 84393.80256 54078.72431 52207.25901 27005.48494 25596.76861 26027.12222 27716.59416 26667.71968 2.987927441 21772.18826 20336.67585 19521.4444 20127.21479 21330.15434 16994.74264 16059.39075 16629.23871 2.646379246 16498.69348 16619.9507
Ethanolamine 307.5069843 615.0826285 477.1831941 350.2704956 234.4731754 507.5896406 722.8393181 216.7538779 708.4544274 811.1121763 722.3831988 983.9895953 4426.889295 2969.629506 4124.024459 3892.257002 3816.055131 4021.023884 4627.954696 4232.885712 4619.899618 4041.729785 4048.957578 4409.145037
Methyl ricinoleate 1307.570103 986.2704075 1633.516253 1637.221107 1575.87554 1926.082949 2160.888674 2057.64192 1398.042798 1419.301351 2352.586139 2383.223602 110.6870989 56.04928177 88.54939296 286.3123612 92.97718243 205.5315942 25.67933408 78.55077886 133.3196309 32.88968097 26.56495317 138.4325006
Citronellyl butyrate 2737.019497 4469.057847 4444.33707 2721.373247 2879.202002 4728.178709 2971.405211 2608.698632 5455.015229 4948.264839 4980.40177 2698.324503 2986.364248 2389.002181 5834.308957 2521.065958 5755.284615 3608.440555 3105.001495 3196.660091 5349.930619 1772.322749 5214.80085 3688.390635
12-Hydroxyjasmonic acid 5338.878089 5382.260219 5030.078707 9294.656094 9169.577576 5286.501962 9371.679571 4744.344251 11272.54549 5025.897248 5346.617111 5468.961182 5291.657873 5055.706949 8460.390431 3571.707976 8950.144551 8632.724274 8184.177899 4957.491153 4858.129838 8344.615573 5049.481044 7636.891405
1,6-Dimethyl-4-isopropyltetralin 2449.05529 2623.05787 2958.095745 2413.651022 2252.909743 2438.837172 2017.837925 1669.057702 1786.797695 522.1332741 2378.90625 1709.801953 293.001597 154.61556 166.8781512 440.976523 247.63019 199.4152651 357.9784048 535.1629241 387.1683392 410.9008136 910.4721123 504.6746125
4-(tert-butyl)phenyl benzoate 170737.5879 161103.0277 158325.4121 173027.7603 159406.3454 165826.2997 124076.3621 119628.8682 115545.1076 117882.0768 127163.2964 123318.3032 19088.64272 19099.07669 18763.19113 17904.39174 17734.61262 18199.84428 22658.83655 21578.68764 20584.05089 33566.30436 18555.03241 20158.29541
S-Adenosylmethionine 38037.36873 37426.89015 40423.62395 36638.1521 38941.42047 35829.0633 11149.02648 12703.25652 11173.06053 18214.08806 8696.351836 11361.13111 1610.26852 346.1486102 1409.656999 1956.833237 1593.046028 161.6598982 453.4133651 113.3913987 381.8548725 432.0143495 48.42103751 341.0595806
Amoxapine 39303.5884 41818.39323 42055.39507 41614.06411 46917.57561 38552.0055 15107.37276 29649.80984 29454.6976 21116.41258 38200.8126 21455.74991 456.0399278 182.5859983 841.0713734 400.9177242 778.352182 1101.261781 661.9758171 1518.391495 1018.548147 1344.820271 1478.963346 3297.087064
Gerrardine 5487.04488 4350.110233 6188.008864 5527.989859 3988.546639 4645.388959 4114.082752 4058.12461 4909.824319 7705.617382 2812.656858 3210.475998 59080.63931 56155.45912 65782.90747 59131.13137 114101.9358 59325.43882 70089.24849 64206.08937 65655.92638 64015.50919 61269.0841 65965.75012
Orcein 41242.69666 6952.291567 11766.89772 21337.93917 37746.14834 36745.97008 134137.7023 39658.00312 128339.4377 40615.75827 133130.8868 135820.2333 148416.4283 136491.5118 152232.3476 62306.06822 135702.6969 133752.5087 10409.09033 2993.440142 9714.699026 7736.316087 9034.66391 2292.420337
Estragole 190257.9215 197604.9079 194645.3521 209791.6559 192829.4448 190308.3387 171093.2853 181677.9939 172000.5792 113671.9238 188978.2315 175586.2297 18365.28488 19841.88983 24714.03669 16958.80938 19195.13685 16386.70809 13594.67252 20176.18456 21539.48467 13176.53661 15062.41418 15701.35844
Pramocaine 1641.348787 3358.946034 4025.914346 1714.391171 3131.430745 851.8493179 769.813339 1810.394117 2641.905657 1660.129827 781.8806734 6940.416831 6766.762719 10755.79304 13672.42942 6864.698532 7269.771072 8710.491898 9405.056451 9029.67445 8950.591843 17486.52568 8748.319411 9579.832629
Leu-Enkephalin 5588.949053 4872.415205 5553.586327 4825.447953 4899.991308 5649.111247 5700.825006 4989.40343 5188.118665 6012.085403 5253.628493 5727.434662 36811.06708 35983.16716 30750.47103 34328.77284 34245.15627 32204.98745 22458.57055 36583.84514 27044.89216 20159.0431 30309.65159 122898.0272
(Z)-Metaflumizone 2181452.078 2127795.196 2183659.812 2330710.627 2090506.901 2205543.503 1983462.261 2031581.278 1849035.414 1896584.771 2167157.081 1983987.891 47710.18678 52540.46545 10999.71379 254370.1213 37122.10213 50557.30263 120507.9413 5942.280788 10614.54443 6719.555012 93989.27968 21197.69638
Diclocymet 6385.483864 5814.379889 8201.041599 7346.32599 1899.352501 6032.518735 17874.16459 18349.28496 15989.15793 17097.20776 21167.98338 22108.20178 754.4928613 15836.94763 2664.003926 977.8393472 397.9383399 14086.53434 2944.753835 1782.78571 1687.268137 1154.431577 840.5377695 652.6203658
Pennigritrem 20688.01665 30828.01858 20889.81044 21822.1496 19261.94504 20412.85955 18418.24777 18780.94968 16098.08432 17016.98681 19458.11597 18201.43009 1160.962503 1095.492354 527.4552533 2599.861922 361.5946176 1281.21151 1344.896762 975.3871748 384.6096825 996.0356551 894.6743144 1059.095167
O-(Biotinylcarbazoylmethyl)hydroxylamine 390626.4431 406241.5686 486369.448 453426.1412 410057.7363 418067.2043 448923.7282 427134.394 396340.7441 445170.3151 502475.137 448391.3371 272274.7885 259373.1961 260108.7683 311621.9284 235268.8429 254687.7223 190831.567 189312.2292 194346.5993 199164.1333 179568.4742 190289.9952
Tiotropium bromide monohydrate 13907.81641 15653.94254 14854.99772 16397.19882 16978.74568 18258.38272 12681.54812 13089.61244 16851.13326 15992.82232 16480.05406 16060.39967 482.1337989 37.25786158 517.4050692 637.9572226 695.7268806 31.31171209 49.67723201 330.6716643 268.9883518 32.2902542 448.2368109 200.9835952
Methoxybenzene-sulfonamide 4488.618943 4528.100201 4622.844387 4427.236878 4833.727312 4628.354724 1433.097194 2263.75286 1815.622065 1388.679856 1159.423942 564.5521869 469.4729002 189.3320311 247.4364075 27.74680426 204.2136251 740.179033 387.6009982 426.6461791 189.9133149 677.1138826 456.7606499 244.771797
Glucosyl passiflorate 226.4090965 226.0397227 60.14831532 1261.991707 138.9002478 96.08809862 15.97198047 1793.738871 853.9922849 647.0619236 204.0827303 27.17861139 11915.48936 13171.0333 9974.176863 28980.03733 13514.36598 11207.62256 6376.855084 11079.07619 11265.78446 11059.11949 5958.468637 5547.239506
Furaltadone 44309.63616 54257.68448 46674.57131 56703.34251 57071.47832 51009.21611 47927.71828 47524.5486 48757.72908 47862.56977 31825.39005 43667.18938 4838.280119 2096.268139 1753.763866 3082.847791 3659.245151 2396.70378 3564.279083 2349.884548 3102.106471 338.8240889 850.0344536 3652.638934
Citronellyl phenylacetate 281.3849504 172.6975737 117.0751062 154.3966496 137.8906673 103.765617 169.4853953 250.9396511 347.2598737 54.61388144 175.2997888 192.7793908 7368.064602 5957.148559 7146.536373 5749.413785 6173.131834 10263.76499 5682.36902 5600.609588 6801.148234 6834.702402 4237.415182 5264.519275
4,4'-Thiodianiline 5818.328483 8287.653091 18854.80902 17750.52112 17049.22474 11862.97553 34943.97716 12576.37772 9579.560264 14517.91721 17097.57901 10531.50658 2019.269149 1515.622587 1787.097271 2308.178497 1392.103 318.8257451 1450.304077 845.5014979 1897.49786 592.9217972 40.72832139 2216.029781
Judeol 771.390634 433.6701604 806.4093482 249.1494808 615.6232036 193.8652272 939.6815339 549.1775869 747.7689652 177.5738593 437.2086221 475.8683124 3943.088806 2923.149953 3150.657498 3109.339157 4369.44433 4481.86784 2138.234184 2185.809727 2612.998721 2907.435659 2809.171267 2556.033047
Colforsin daropate hydrochloride 545.5938758 390.6992895 516.8965763 569.8561477 557.67561 589.5929445 1042.359769 877.2051057 792.5097355 778.6646452 817.9580349 622.1739114 3303.516068 3177.552178 2862.382763 3717.225486 2329.138048 2281.845791 39430.3003 34828.23248 38230.80492 37080.81948 35652.41706 39258.32479
Marmesin 1840.647693 6540.011771 3141.474767 3396.343707 3062.094817 4569.948191 3428.814697 4709.675122 5241.529343 2948.172536 3092.696173 7009.290569 11548.01708 8976.204113 11319.54478 12123.85014 9552.764668 11763.41272 32394.61858 33569.17925 37979.58129 28374.90634 30788.15203 31671.83418
Theasapogenol B 149.5818185 187.0923894 149.8137297 166.5270774 254.3162208 81.66154366 158.773699 63.92739807 175.7199119 240.4780059 168.0599147 159.0068336 105.2456222 87.23274469 194.6608898 271.3556618 68.52436903 124.5588762 1486.275224 1210.363527 1944.286751 1963.748831 1917.12339 1542.530144
Spheroidenone 1778.777548 1127.526024 642.9498815 363.3936654 558.1187783 460.5081061 2437.390233 2807.884271 4533.299594 2414.602008 2604.516345 2086.068401 11214.89961 10073.12007 10353.45981 11909.15184 12904.70528 9930.207891 6050.052116 5388.524837 6019.265169 5636.925609 5020.700047 6705.188638
Juvenile hormone I 2502.837956 1951.71952 2445.231763 2399.570136 1378.873106 2091.870477 1657.831614 2010.783286 2068.964786 2145.420939 2592.598034 3921.060788 7938.282311 8596.6394 7909.623387 14110.82468 8953.960736 14200.89554 3978.100693 3113.539597 4196.647789 4619.484539 5486.705216 3916.744038
Shikimic acid 3.992396827 9.398654426 29.35808379 8.951097157 21.00352403 24.14425926 12.60670606 7.433596203 32.19748259 20.18458522 6.096851174 5.791568479 196.1766755 48.63535672 51.83082546 275.9344606 184.241822 101.982103 4190.8303 4202.014616 4139.912866 4688.429738 4055.642885 4344.480029
Salicin 214.1500147 643.1436051 223.6793882 170.1619898 244.4490926 405.7839137 275.3968165 393.0795697 338.0355893 69.31363807 526.0287276 271.6894893 6337.104697 6896.129505 1951.059875 947.2463457 10919.11576 10003.24682 19177.22516 2004.008628 18190.35497 12493.1198 18748.82701 20468.14511
(1-((1-Methylpiperidin-2-yl)methyl)-1H-indol-3-yl)(naphthalen-1-yl)methanone 26838.47492 25709.53593 28618.35067 38781.6632 26729.10241 27919.45695 22265.97226 21728.40427 20241.59538 20917.18867 23548.99225 22069.41914 442.9049237 262.2929415 163.7335233 195.5197694 874.8283355 200.2010327 1504.649942 526.6681342 809.8378275 937.1844108 399.7130074 333.892915
Picolinafen 228.643087 740.5583494 568.7943178 605.7633384 844.8342345 645.0151023 406.1789415 575.1196498 394.7397359 310.0357711 787.0622771 165.1997087 212.2897432 113.2856453 203.6406372 272.1549701 294.2389198 72.58904323 111.9202951 37.89480618 172.8881307 260.1984402 164.3241288 189.6729908
Hexanolamino PAF C-16 3194.238063 2711.494099 2480.130971 1201.123422 1630.420351 1642.607444 2292.972464 3814.720416 2294.462531 2263.942863 1439.737981 7326.003752 4233.237886 3940.779866 5031.799348 4370.318972 4358.801521 4754.325644 12772.84495 12081.9942 12867.93882 14109.93495 14290.3228 13846.99675
Hydroxyisocaproic acid 7865.520784 8930.567816 8266.960764 7995.59086 7603.350441 7595.338597 8181.063578 7133.37199 7699.580562 8707.974723 6733.404948 8426.078066 10520.40222 9379.780701 10085.9463 9613.74476 9366.012289 9265.15721 8794.837747 9378.61972 10836.82637 9775.751095 9006.858572 12609.58865
7-Mercapto-4-methylcoumarin 474902.9973 499207.1986 532448.4814 559450.1921 481375.8775 501664.8131 135596.5588 123088.589 106307.4654 116801.4348 122890.3026 113921.8079 316377.357 307085.6575 283671.0984 311422.769 345703.2815 296514.8703 42522.21195 43030.1782 50820.44281 34586.98468 44579.05459 31018.96176
Pimecrolimus 380.8440135 262.6099092 16.57158903 10.22839176 257.8760615 457.3852774 390.6886014 263.8371639 494.0248316 358.2778044 445.857724 388.522297 5267.62004 3696.275519 3323.042913 10200.13422 5871.103602 6021.498231 1223.052153 802.3419807 653.3660896 842.1473975 873.8956997 654.188816
Lidocaine 1093162.434 1102879.011 1107793.655 1141384.151 1106057.872 1141277.887 1052215.696 998461.7897 1176926.266 1019742.746 1089543.639 1056999.458 1024951.21 1054776.218 1008719.603 991377.1918 940190.8841 931607.7217 1172653.639 1217338.419 1143540.274 1119434.654 1222648.138 1105278.854
4-Methyl-5-thiazoleethanol 53952.78689 53436.4474 52967.63772 55590.64287 53272.86333 52081.53618 34552.74505 32433.31969 31852.69795 31640.84197 34278.15399 31638.92199 260.1163501 320.929447 210.293815 1502.985114 141.4178767 1450.112956 428.4789253 132.0116443 554.0335735 463.1580091 395.4296844 153.5347736
Cyclosulfamuron 1993.080745 2617.295252 2610.98177 2812.608919 2269.851462 2393.289253 2953.863081 2835.927036 2608.253422 2809.993098 2907.751928 2742.669244 61.12585207 19.83269017 159.7437928 9.883286008 21.05576874 217.5648006 471.4965727 505.6588553 274.4671659 240.2068598 234.4059243 460.862731
4'-Methylisoscutellarein 8-(2''-sulfoglucoside) 122666.9102 108428.6917 110160.2918 116033.0183 113468.7548 106705.4025 72094.23978 80028.08903 71412.36432 77479.9204 72012.61716 72847.61559 7966.356637 183.9158937 7507.884644 164.4409089 6938.811906 92.60751228 68.37365676 298.8830791 106.3106914 52.8567149 173.0978508 259.6448206
21-Deacetoxy 11-Oxodeflazacort 1633.616525 2314.332371 1176.324173 3762.909456 3146.174871 748.3664973 188.2240734 876.0027534 654.0320115 574.757451 943.2634107 533.9293631 222.3712057 345.9133311 208.0825624 306.6482964 51.26564908 407.1699956 98.30305067 399.2823248 319.7597656 158.5546537 598.1798017 256.2759539
21-Deacetyldeflazacort 2644.304686 2354.546496 2598.809572 3299.179933 2402.750982 2493.03298 5627.877656 6021.54348 5752.636036 5428.090172 6396.157056 6259.930776 56.38060395 146.9054957 32.09959341 1555.118559 136.5947353 591.6953935 3133.954393 3091.391905 3225.98511 3507.14105 390.4993219 3746.369749
SB-218078 2936.015279 2949.437932 3174.295698 2017.90158 2873.120308 2345.123762 4006.122021 3596.522574 3048.583266 4769.244066 3855.103894 3157.768073 143.359681 147.8791647 1390.06021 805.7903136 207.9669817 212.8214507 377.6287271 409.6992599 409.570511 15.90094255 168.7423392 395.2489085
Pro-Phe 42765.09285 44219.30028 43559.00385 43057.05827 40554.37648 44545.04036 42711.86627 42952.22874 37209.72309 40147.18151 49549.77601 40817.67143 14168.84667 15414.05199 13279.4785 16566.88889 13273.57707 12623.48642 9256.82865 4371.955979 9632.723164 9599.062807 9306.772338 10342.41431
L-Tyrosyl-L-serine 3920.645955 3745.734722 4175.422417 4114.908616 3705.462804 4124.491368 5024.636401 5311.229684 4436.462939 4523.091976 4993.156078 4670.537276 4556.613094 4740.827332 5052.077024 5585.451618 4131.968763 4290.362697 10288.13181 10027.84437 11152.60134 11012.08007 9145.934792 12274.47839
Gabunine 13998.1668 12287.50961 1380.100657 12175.16398 2564.255683 8729.734987 13657.58992 14340.69824 14589.95119 13930.34623 17431.23703 15456.54674 841669.2918 860493.1747 794031.0484 828040.6214 809337.4264 802224.5865 459108.5045 405458.9108 452779.5627 430739.8636 414298.2193 444843.086
15-keto Latanoprost 42321.4258 12615.15574 19343.84489 2271.530752 31906.98992 30147.24481 67426.02881 54993.12474 62297.98201 58642.93529 55369.14224 71066.01934 47407.36725 24773.26293 12230.29125 51955.21914 41406.26387 34642.68381 72380.79512 2745.880827 52405.15814 51958.09664 18472.64992 93.29992508
Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside 31115.3058 32306.39395 31178.60463 33540.31621 32339.10829 28769.49204 22161.10449 21928.99625 22975.91975 23939.36179 25945.05605 23758.26237 6340.507261 6710.695358 4372.348299 4260.510361 4259.46975 8139.111426 10560.39563 9842.469429 3433.706305 5449.462225 14673.37423 10059.06028
Portulacaxanthin II 24114.23844 24375.09343 21836.96944 33419.22087 23829.3294 22805.44652 28866.63789 29046.40655 28555.87759 29771.79457 30340.87178 30950.09833 14888.66102 15342.43396 13491.37114 14054.31957 13550.36886 14516.04055 5752.649631 5283.935974 5383.119038 5716.1754 5409.058106 5581.267064
5,7,8-Trimethoxy-3-(4-methoxyphenyl)chromen-4-one 37338.07287 36822.78042 36292.10919 37508.12752 39738.8064 37660.47895 63358.15002 62831.11065 59991.5398 59037.78712 66795.50049 68366.16492 5069.943024 4419.232215 6273.490219 4068.685516 4102.714738 6376.246827 2544.590476 1351.57631 4404.879281 4976.595096 1288.943728 4424.864911
Sarpogrelate hydrochloride 8822.860709 9851.231873 10024.18512 9928.186128 9059.908387 9908.260467 4839.179816 6624.201379 2811.585866 6691.979131 7476.717666 6265.061461 1209.207688 2355.447577 3099.78261 1072.98739 1517.133581 1671.849981 3867.363333 2451.234831 1152.660535 2775.72666 2821.823871 3089.065352
Leonoside B 7850.005725 8988.68804 10246.20816 11893.8937 10698.39923 8865.991187 7088.416521 7850.462222 6308.206769 7243.427373 6187.843574 6520.539919 110.6096215 307.0128448 628.4477813 170.9612986 795.2897681 47.23086489 533.4236225 41.79649172 75.67044762 426.1566538 86.70536593 178.9212428
Tetrahydrofolic acid 36681.38362 37940.27444 39136.748 37905.42979 35797.24359 37955.79786 22682.19429 23215.75737 21191.69806 22069.09167 24758.38347 23199.80791 31972.85476 39397.37477 29868.26043 32538.3905 31488.45579 31919.53681 31909.62772 25201.60809 25642.55644 35437.96649 26668.82108 28744.50545
Gancaonin Q 3579.353231 3378.236606 2836.463421 2648.214014 2416.558112 2912.214967 3096.107523 276.8600319 2614.16183 2789.146603 2882.256845 2986.412135 41485.72945 40376.36699 38898.65138 45660.18561 42649.41692 44473.98617 3729.995799 2896.72367 4019.458583 3720.416698 3469.778647 4095.741522
3,4-Dimethyl-1,2-cyclopentanedione 4817.36769 5332.952202 3140.60418 6089.7135 6955.211179 5463.493719 929.3284635 639.3839024 5128.250432 1725.378966 4493.322575 6038.076303 25450.69405 23560.73494 27698.16433 25800.79731 23901.27539 21444.04847 19931.4629 20574.3358 22391.16713 20209.75717 20659.87288 16887.04938
6''-O-Acetylglycitin 40658.44531 98880.85531 141612.3364 116932.4598 147235.8971 34404.88032 109758.8708 98713.67321 85857.14951 107199.6714 102003.2666 89836.49136 180.5941156 3430.881655 236.9899079 3403.18975 2585.067047 84.79714858 3005.034918 892.8835949 1015.561357 1386.359583 1709.034863 1094.910958
Lamivudine 72246.96695 72537.97972 74228.20551 76966.89031 68868.53246 72905.00064 6030.746375 6533.773739 5320.432755 6016.099485 5723.162985 5484.824223 910.7949653 467.2317144 1384.511548 916.1077995 3580.663525 3877.166836 615.6672178 468.0314118 815.7694108 662.527878 4798.752668 1603.268904
Piperenol A 82979.16829 83590.56523 80512.11676 79265.29733 87393.88835 83160.48054 49300.272 52695.91687 54552.12728 46862.31347 53371.05224 44709.93098 190.7258019 11922.62335 9915.409016 201.6342681 1510.170063 7250.987308 22988.32012 18179.82792 18001.40332 18827.61292 22630.7478 1178.536252
(2-Methoxy-benzoylamino)-acetic acid 608982.9901 611094.4965 607776.7004 612538.6697 626710.5625 591180.94 649517.0165 611685.7142 614068.4354 1550635.855 653485.381 614835.1014 1294916.006 1295009.295 1281528.876 1321609.194 1335631.172 1299130.585 1278849.127 1261940.815 1224220.839 1272756.674 1257104.279 1254565.51
Dicloxacillin sodium monohydrate 1965.283214 1734.104683 1074.810226 1379.427202 1582.704898 1366.478682 1527.607727 1210.257017 1299.542554 2223.241453 1166.904796 2116.490831 16513.28488 14928.85353 17436.70599 15794.02217 15661.95726 14335.15188 18878.48064 20139.85257 18313.80156 18852.15965 19277.3725 17621.4022
3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin 15012.58915 15834.2828 15084.98567 15066.73345 16035.19624 15156.00916 21999.58214 22906.71717 21478.4172 19554.9171 20578.75886 20528.9721 6893.415822 6763.753251 6620.161262 6688.730158 6389.993329 6290.514041 2941.325043 3126.032504 3526.966527 3348.719341 3274.983492 3271.812634
Nicotinamide riboside 25.44114254 23.85116749 174.9078485 92.11127182 286.6798447 85.06965554 346.209972 135.9516734 210.9140107 467.2125673 156.282758 84.16109891 5669.087621 6678.297658 6000.355343 5855.159639 5745.756417 5825.253688 7774.349509 7636.798592 7495.774832 8246.476771 6995.184152 8457.383775
Phaseolin 6296.316107 6055.362545 7184.933595 7464.318208 5484.167908 7106.459552 7095.496653 6582.222855 6515.826703 6810.972162 8282.715524 6516.33775 19079.78465 18626.95593 18163.74537 19407.25591 17731.90226 20194.75952 14718.43045 18730.05071 20607.26222 19490.60672 16863.76657 17979.75842
8-Azaguanine 40715.28645 40269.7477 51872.62612 54923.6828 37835.06053 40434.74942 47811.54691 38047.71306 4310.035713 38941.28853 41252.53609 40880.87577 35801.61779 24676.72287 34923.02754 20315.5522 27371.63188 32790.58149 6764.547305 2056.657944 3021.250309 4801.156029 3422.962916 1425.659122
Auranticin A 18284.55781 23575.71944 18194.71168 22947.2611 18099.4502 15858.99472 4211.860144 4060.09983 5240.512782 4544.538607 4493.305797 4461.782428 849.2849358 1338.736268 1419.68513 1624.284359 973.3138954 1348.362342 7.026114381 858.6257463 1132.367512 482.5504987 575.3809901 895.6662312
Rimantadine 170373.529 196228.0375 103735.8688 108595.6968 98441.71124 91892.50365 105340.006 98908.56883 111247.4921 102601.3329 103455.7246 115087.4428 99881.09044 89501.37456 85573.60846 93023.68737 161712.0888 112154.0076 151502.3421 83233.83071 100413.7051 91323.41186 83495.36645 120526.7222
Fenoterol 15994.94576 14669.4999 15857.49107 16079.74237 13652.00254 14076.68252 17724.2169 17249.45528 17014.47619 11821.73582 17722.7471 16393.38094 13118.39705 12349.52146 11147.63229 13705.92121 14417.36468 14044.30016 7858.844438 5682.737871 7485.993344 6612.363921 5142.869515 7457.522151
Polyoxyethylene sorbitan monooleate 3622.038798 3940.620469 3745.38889 3782.048979 3608.383135 4096.503864 3118.183888 3016.479801 3443.12526 3199.642356 3451.665158 3425.980931 2595.03745 2290.061509 2724.452281 2761.471702 2629.748053 2471.860381 2040.137983 2022.814613 2573.428886 2156.998687 2508.397497 2339.856379
1-Hydroxy-3,7-dimethoxyxanthone 802206.7486 793050.9749 787915.9993 782514.4313 795948.7185 783197.1563 692445.0427 676652.3306 655950.7424 675745.3554 659297.6432 658601.3548 34494.50817 185.7412606 42410.63727 46146.71322 31789.32303 319.3570755 15939.68718 11964.92479 326.7011556 15305.09463 16751.23073 90.23471518
Hexylphosphane 864.9639761 2419.024088 1460.18655 2311.474178 2267.536651 853.5215284 459.9146877 812.2339707 612.7350299 328.8434024 601.2075848 1300.230549 49001.04087 45152.34306 43408.65367 46852.53479 49250.40976 44737.78363 29340.94838 23462.38595 27797.60887 25869.09817 26701.84951 29691.73595
1-(1,3-Benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid 7965.806735 5891.560137 6819.11978 2364.940848 5348.173197 3833.052795 4801.082347 4689.670778 4244.545876 3420.687619 3838.322513 4150.8375 13968.73503 309.1626788 13704.33961 15061.90274 20525.55078 13928.30931 7949.415072 5512.571131 5297.371924 5522.198151 4441.161291 6248.776518
5,2',4',5'-Tetrahydroxy-3-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':7,8]flavone 393.0468388 342.8910566 226.4433042 129.1588758 294.2145643 129.4784182 3210.488542 1963.644448 2642.410727 2605.387576 2836.22 3258.762089 151.9000411 41.00892731 164.8968045 424.8458023 82.420192 65.27093556 122.7858914 86.02122735 68.47626103 212.9945773 26.5730741 28.3613915
5,9:6,9-Diepoxy-4-megastigmene 210.6211817 410.4662903 166.4775733 139.0799241 2212.946619 217.3936725 1238.401581 247.9972494 193.3828382 337.0224552 210.9997645 2583.651592 11638.1973 11845.34757 12271.80334 12258.63526 11048.36393 11868.81524 42643.63401 37383.78718 38113.80581 39495.46291 35753.8548 38976.35597
3'-Hydroxy-5'-(4-propylpiperazinyl)benzoxazinorifamycin 5374.376767 5833.797246 5475.625805 6324.330923 5056.380092 5385.587263 2913.941314 2925.54006 2786.39636 2976.081046 3059.963424 2922.853949 328.5341472 865.313015 791.0156962 814.0577121 658.6179105 375.4497201 327.7843206 212.7256671 112.8104405 23.16311737 221.4970987 13.78061722
Quercetin 3,4',7-triglucoside 320.7623469 95496.98341 96492.0201 99493.02743 95246.74439 1753.780267 105562.6649 105992.5459 102094.6765 103811.169 110549.738 106305.2339 88080.18826 86846.64506 87130.23516 86138.22212 2640.311077 85078.95177 139914.9801 139523.1145 143767.5079 132540.9192 139965.3742 139891.0854
Tyrphostin B42 13682.03858 3376.277087 8765.374847 13020.03979 3031.322916 21861.13778 7640.01649 10575.22116 5440.2426 12288.301 3871.814117 11833.19951 1080.66447 2910.738514 2158.065619 2628.361002 3960.926167 3215.354054 2107.776049 7846.351325 2188.588494 2037.734246 676.4830732 2953.162057
C22H30Ino4S 9.885247979 22.14479601 10.03056793 281.8069816 3.949245384 37.72353423 18.82557273 35.7049732 117.1544945 1.744464368 23.55048289 13.68925696 488.9100464 470.3154663 557.4903817 462.9361258 659.7091621 510.5270176 7454.149909 7532.884565 7712.200715 7401.462727 7384.820692 6999.036482
JWH 200 2'-naphthyl isomer 11344.09322 88.65871385 10504.13102 13968.56549 91.71582608 11636.55377 9668.516153 8857.341152 7775.803971 8574.737222 8742.197742 7994.991588 189434.1302 183629.8739 170889.8019 216300.466 184037.1605 185175.7794 234777.6086 242846.5642 247050.2472 252136.9275 235017.4142 277919.7134
Lactacystin 8267.744919 10576.36448 7786.501155 12089.88346 7680.516422 7622.510318 2809.181263 6574.457066 2112.379972 6896.422737 7177.241594 1834.940708 10328.88645 15730.88565 6642.264366 9218.445619 12537.29728 14414.50094 6470.07956 10293.38341 10165.56652 11839.50042 5064.795964 8455.83507
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid 294.475562 268.743277 404.5730452 271.6155401 372.6792821 435.046327 245.0361027 402.8262794 157.5257589 240.8068856 504.6147408 288.0972136 8230.677307 7665.812966 8050.369542 8336.300507 7791.505351 8515.882311 235.973825 4579.422853 5915.896422 2686.312433 5983.328367 4662.073822
Lyngbyatoxin C 8521.62625 16389.83615 9291.635497 16295.9651 6466.350826 14832.29192 16168.66088 15550.03825 17168.40517 15854.27915 17416.28798 16452.73937 68.96024054 109.7611108 1168.274855 73.21298668 1094.110409 1114.067345 196.9016845 111.4723487 86.88981848 253.8539356 53.27138521 364.9646442
Cyanidin 419682.5318 484361.1162 442266.8751 438609.4781 398156.3597 453930.847 407261.7535 393810.2465 331330.6631 343280.2047 370727.6514 356452.3516 112096.6574 125499.3488 111197.5858 121201.8401 109574.4841 114549.3183 33154.18056 33404.53125 29462.76871 31711.0832 33361.92109 40022.14043
Peucedanin 50.20221541 120.1954136 108.3272818 59.43674525 177.5424184 285.952322 750.7372532 775.9921444 736.8273566 706.4381792 625.8501485 640.1824575 3.838767278 2.057999192 131.5277363 155.6488114 2.612493088 86.26596072 59.05057215 38.47004185 40.83985381 39.82078888 56.2606527 0.767751956
Remifentanil 258.9807202 291.4427682 172.3937788 236.1061786 106.2393817 239.0620882 1544.665087 926.167682 852.1866346 1354.907428 1560.811053 1792.134989 323.4928405 125.85955 67.66212603 337.1057033 87.40337789 37.52311209 293.8554337 149.3363197 108.4768371 122.5240622 74.2926467 166.3509505
Lercanidipine hydrochloride 8233.767466 6847.615257 5655.764583 7431.147262 6066.913302 5975.77873 17678.34714 17820.7461 17512.25411 16479.37136 22266.77747 19263.61968 3010.085753 1152.26865 3027.772664 3306.520113 1892.629652 2354.664665 316.9860974 942.8299142 244.9608757 1059.5047 165.0486443 632.8143431
3,3',4',5,5',7-Hexahydroxyflavylium 2669131.668 2651165.54 2450892.579 2703986.659 2491159.368 2502922.004 1867672.113 1917915.197 1799279.059 1869688.207 2062790.92 1954147.283 18522432.37 18900936.97 20205946.59 19829500.53 18533364.77 18163544.19 19550057.34 19840394.64 20276326.83 19801029.49 19372876.28 19027516.55
Olanzapine 15168.79976 15682.33028 15848.32105 17081.16693 15098.47988 15941.36251 9970.451899 11073.0923 8826.2537 9951.1498 11815.13089 10653.81781 849.1730033 313.5215623 126.6542668 731.2593538 102.6221137 1094.495213 49.36210536 682.1192611 436.3361304 340.0902343 623.7270666 701.1842347
Neoeriocitrin 3861.242672 3329.953957 7395.98758 5505.348981 4916.230693 5020.818139 2338.365533 32.10026102 444.4173503 1273.883561 2896.311127 1910.359537 79618.40221 75446.85236 74431.6316 75609.16319 70627.21007 72649.67365 46828.65474 45449.04572 45777.40995 47337.43064 40423.02997 43335.93331
6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one 191.0192362 1346.719584 1478.694158 1565.306653 1548.139872 1412.807786 2787.226273 3383.09731 2933.29478 2921.238444 2554.844991 2489.407146 557.1104121 765.1386565 604.536689 995.6963474 1256.872103 733.4671118 523.2210104 625.8553276 7.401648993 610.1628294 641.0997422 662.8931952
Hellicoside 9066.168788 9839.347153 10653.3611 9432.888525 8677.467743 10528.9612 8094.638322 7784.862166 7305.510369 6926.118828 6601.469961 7225.203383 902.3225146 1561.996228 1582.288743 1329.497346 817.5747815 1014.879254 848.9771552 828.3259308 58.57762397 642.9797616 766.33439 707.7812825
3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 2171.846225 4704.760964 17808.21702 17376.40763 16396.56026 11926.02423 14466.04525 13877.19665 12758.77843 11303.11062 14288.08281 757.5859455 1167.940572 325.9271301 209.8349642 560.4332796 234.1014132 134.1172321 478.6868108 546.2966161 357.3272701 492.6985719 396.7905431 194.4301098
Naptalam 105219.8199 94833.61131 110957.4134 94547.49368 97059.67166 115727.0327 395543.1132 395259.6211 241553.3509 303291.6514 353847.2325 262295.9751 1350909.701 1282484.804 1221748.119 1348587.262 1288192.511 1179334.345 67842.56154 66203.5585 73897.20822 70868.00684 68359.13497 72128.3155
6-O-Galloylglucose 270628.4259 295102.1399 300669.856 467639.201 283884.8772 274621.3195 171712.5004 171754.189 148094.7805 257058.378 171524.0666 259313.0539 174.8269964 3260.27909 295.9288705 6153.316182 258.3676829 4086.102032 196.8289215 9824.675941 9567.141255 8016.57412 8387.689094 11594.28094
Lysyllysyllysine 10351.22199 2512.001405 2209.972653 228.4441459 1047.812584 1024.180393 2019.994559 4709.792663 9181.809153 11752.18203 1549.232675 3288.949748 2545.337288 1667.293443 5720.85301 6188.752763 8050.372668 9055.145233 9114.252018 284.3150439 1104.512499 1170.701048 2658.033376 3086.439693
Lys-Lys 7669.00302 9368.928768 8118.334813 9367.758315 7504.657166 8925.517727 13730.28319 14691.47776 12420.14416 15560.50525 14905.14636 15354.68438 13992.17206 1136.257073 11779.73922 5534.439642 11329.51885 13224.52644 14983.673 11365.79822 13851.30858 12728.23695 12806.22673 6897.116594
Famoxadone 2343.53285 2620.695333 2509.735504 2689.2442 2470.880532 2804.10673 1034.187744 989.0330379 819.0372276 1137.203691 998.3885737 689.9703161 104.0346411 96.27568979 128.0383044 97.52544972 125.2261777 116.4267232 185.0021476 150.7934302 95.57652608 180.679748 6.456569873 205.1532889
(6S)-2-Methyl-6-(2-hydroxy-4-methylphenyl)-2-hepten-4-one 175.2988753 74.9063202 118.9392193 173.6407496 177.3712206 128.3652406 468.5646598 208.4621666 108.7840412 35.64019063 106.2993022 136.5517176 8765.321175 8847.310023 7579.088815 8555.088832 8939.560973 8507.179294 8814.860515 7741.546137 9566.136379 8621.517025 9225.004687 7741.916048
3-Chloro-2-hydroxypropyl methacrylate 5410.198873 2190.407818 4080.438804 2795.00292 2452.761167 2651.044387 2640.227669 1985.29556 2937.851432 1435.747017 2089.743944 1493.455149 486.5746718 126.9498024 48.27798867 204.3879664 379.1791823 233.6366683 214.9072819 150.0325439 244.8247686 27.89789609 23.06216832 557.9274505
[2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate 148966.5337 181206.0454 158548.5207 153219.6296 165984.2883 153945.8791 134569.4296 132781.0117 130078.0403 126183.0573 142936.8212 129474.1305 1879.660264 1791.786722 491.6271664 2018.274376 10153.09285 9964.004841 717.9359597 573.7774702 3455.661729 1024.127972 4177.983746 683.6428397
Trp-Leu 588.1874618 57.50053372 169.5438089 40.0859425 102.350438 51.7504652 3367.121913 727.9201517 975.5852806 808.7760698 17.25027594 102.5159797 10397.55362 12581.14428 10977.26193 16651.39732 9876.78631 10220.12453 12547.06264 11406.62416 12316.97236 11039.5371 11668.99893 12241.42617
N-(N-Glycyl-3-phenyl-L-alanyl)-3-phenyl-L-alanine 4100.29344 3185.360946 4150.15095 4141.080574 4037.326041 4594.285519 7286.249792 7577.301504 7067.345521 7195.287892 8444.382365 7866.967291 4734.20684 6726.736259 4782.623883 7836.11614 5945.539841 6022.340351 2828.485662 3404.099539 4832.080365 4171.179128 2759.68229 3559.456278
Oxybenzone 4407.415617 8327.002451 9382.742326 7154.387226 6580.156905 9899.445851 14854.31958 17734.16194 17202.61051 13853.10853 16601.94214 19550.63809 6473.973986 43766.56496 3285.64082 40846.8509 44767.78496 9174.838123 88297.11625 937.9836625 42567.25397 33728.43202 123406.6938 377.4509568
Dipropyl phthalate 58611.19139 57648.9035 58699.07794 61620.81703 57494.97444 58165.35985 44037.28498 42768.71515 41761.49993 44848.64176 45928.13506 45697.52146 82.83265545 126.1562895 70.82244668 137.7479028 21.54980744 1887.991362 1339.06257 121.0957342 1730.414655 935.0538946 927.9429945 1221.112744
Pimpinellin 289387.6973 302746.3139 287271.7204 292722.6597 296117.4335 297306.6494 54891.38192 54942.30833 55203.14002 53578.52984 49518.65346 44871.77841 112621.2128 127808.2855 110526.7687 121052.7012 133447.7427 121026.061 54051.2076 54714.83956 52323.72108 55515.03105 54466.19077 55486.60372
L-2-Hydroxyglutaric acid 126736.9241 129968.4834 136312.5098 135358.6114 123274.2544 117167.5162 90117.20732 241115.6662 80438.09353 233382.3348 87107.11583 74823.4188 30280.4449 29588.67563 28939.14854 29900.62909 25783.28583 29244.45673 2150.026015 4019.134068 4384.773456 1340.513943 4266.491615 2867.245821
Benzyl beta-primeveroside 1661.903674 1546.016489 826.6229572 1421.272227 1576.230423 1227.756636 1054.553959 2138.331678 1132.813656 1003.636532 2045.521025 607.2352625 1083.177204 1642.081537 1245.990214 1035.253102 1575.432855 772.4628082 262.1867208 65.04307149 330.5520134 989.9479417 485.6069886 305.9845031
(+)-Aschantin 61216.70568 62915.64871 64463.18821 68918.26377 58450.04904 65575.19626 46108.59401 45714.99762 41190.50757 43547.96653 46255.73634 41678.4118 80269.50271 75645.43028 78906.97919 81004.77139 73032.34769 73087.31931 78092.3158 74103.51379 81434.18243 74038.77338 72525.37046 78958.24584
1-(4-Chlorophenyl)-4-oxo-5-propoxy-cinnoline-3-carboxylic acid 24033.26292 22657.15246 24030.6492 25883.40621 24203.06562 23286.21825 22321.1998 20743.50272 21872.76627 20278.01833 23358.39902 19942.57731 9238.761029 8561.048533 7647.585674 14871.99914 7888.576259 14586.15952 11092.61802 8780.456212 19056.40822 18674.08971 17953.47563 15487.5613
Cannabisin A 8406.784907 7249.053218 7438.651962 8702.785117 8569.420966 8562.81529 2382.710659 4472.171593 2621.142265 2487.60926 1430.530486 2863.799635 153.4472331 46.64763506 305.3464695 323.4365636 490.8539438 438.1052813 267.3681402 279.8404297 126.0318422 293.6200761 15.62882317 343.298274
1-(2-(3-(4-Methoxyphenyl)propoxy)-4-methoxyphenylethyl)-1H-imidazole hydrochloride 484.0470812 1064.754871 548.2731936 596.0300825 755.0630566 122.1561983 803.0897531 1340.720374 901.0845941 937.3642924 1085.731056 1347.071277 12226.93651 10817.17256 11250.14948 11380.28982 9864.732394 11086.84548 20767.39765 18272.43103 20354.63008 18732.14796 17674.01912 18647.11793
Batimastat 17702.33001 14175.75707 14875.12896 16374.49533 15339.93079 14766.89842 24032.34193 24445.91175 21743.25834 23979.96787 23963.16977 24392.12466 2718.442316 5686.090869 1336.319817 5807.532376 3744.587164 2114.179047 5800.489334 7053.90492 7115.281043 7737.750698 5700.853505 7110.728
N-acetylsphinganine 2795.040709 2999.451336 2698.608761 3083.362423 3266.80043 2951.620347 4645.953221 4701.86662 4435.615604 4226.062321 4482.085587 4868.197207 1329.871198 1187.463486 1001.599703 553.2649834 318.2142959 686.7968079 11606.43146 10846.01229 12212.1813 11574.14415 11416.49869 10653.92014
3,4-Dihydroxymandelaldehyde 495.7065446 520.8714134 788.3389744 465.787903 504.0014846 617.4166316 296.0821327 399.7184821 193.473599 178.3772879 94.68716349 140.53928 4742.577605 7330.676719 6745.925468 7572.316099 6800.082845 7133.555554 7843.201001 5633.673148 7452.318551 6089.556081 7074.944243 5659.167329
5-Aminopentanamide 53334.45031 52562.39587 58145.4538 51542.30333 55479.14737 54098.02447 53070.96211 51798.97564 50893.79477 54693.65425 53959.70166 51854.10795 44227.63839 46824.04698 44489.79043 42647.56684 41148.64233 40612.14723 42241.37088 39661.5651 42390.08522 42467.89274 41219.95498 41791.4112
Leucylleucine methyl ester 7147.398824 7201.525267 7007.786676 6205.032468 7166.086771 3680.90886 7482.546748 5825.006926 1402.8636 7240.655807 7872.439316 7915.725475 1246.498088 1316.444586 361.0292068 938.3721479 694.3213522 624.3807736 1023.587397 889.9012078 400.130898 839.0180912 363.0353115 373.3370291
a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose 24666.07038 22191.36478 23815.66914 22383.73374 23230.39395 18737.75645 20734.07158 23772.82525 23353.78536 22458.43556 25216.43988 21453.05834 939.3677023 1297.283457 21.58641275 895.9821854 339.4128839 1644.273218 33.77631831 52.82333828 505.4593594 257.7837137 838.210739 21.713306
2'-Adenylic acid 88792.53427 112884.3104 91792.41525 98853.11346 82372.74139 97876.69906 91379.60788 86661.12473 67186.31053 83878.01009 92721.39396 2138.566881 38870.11007 37552.46993 47737.14172 40929.90171 35030.77324 37624.17332 13330.51536 9816.670616 16284.90636 10509.52749 9760.69371 10803.35022
Phenylethyl primeveroside 13742.28328 11898.24181 11351.47547 19940.34607 16448.87669 11708.92141 34933.99571 32721.45694 40931.67167 43711.36218 37073.20087 44187.24356 8023.30363 5381.4617 8592.761439 2339.121053 7347.548581 9230.118732 9863.493597 6864.459193 6704.539585 4550.710587 5586.015229 4103.321963
(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate 255.7104156 120.977544 203.9188795 171.2785269 27.64663556 219.525088 13.05538826 290.5536476 95.76368119 364.3198169 23.49981983 182.4652658 2100.697042 2726.880431 2920.968551 2338.175255 3274.30519 2415.682717 1728.226546 3919.430061 3296.975124 2786.818065 2828.630185 3507.460951
Aripiprazole 7557.846002 7231.413529 7616.247417 33.27690372 4955.129218 7264.210797 14792.09358 99.83094973 15437.39163 305.5828421 80.58314528 890.1070191 67881.99285 106437.6585 75866.12639 75750.94188 67804.03549 77228.20054 322358.4885 274165.8542 347424.8397 266209.398 316513.1052 315094.4952
Ac-Ser-Gln-Asn-Tyr 8659.738494 8763.144272 8698.320967 9440.141731 8754.803941 13065.92981 8940.100397 7734.779199 7335.452239 8000.033289 8864.745273 8759.58095 4371.602277 7261.499772 3705.556863 5955.15132 6064.960673 7916.393445 7135.294132 8340.763589 7490.790039 5761.075594 9798.892372 526.3484688
Isoangustone A 131.0545548 3617.64255 1394.452236 1451.695135 349.3287525 1007.31025 1268.977981 1529.11644 328.9928693 60.25534432 954.4440553 765.6970607 69566.44251 118753.1284 72782.09212 72009.75527 72530.56262 73380.16414 39710.15447 36889.96985 39005.10639 37421.25146 37634.98559 38618.79062
1,17-Diamino-4,9,13-triazaheptadecane 22901.82501 22791.76254 20603.13443 21701.26327 23020.38561 19240.38884 15535.9701 16206.68003 15885.59982 15900.34554 19137.6835 19252.56966 20089.45601 22085.65853 20210.74978 20018.99347 16713.67684 20799.20422 16366.30631 12833.10231 14099.29668 12782.20939 12753.22441 13104.39944
Phe-Cys 274.6001765 1413.978678 251.9271916 439.1873643 181.7183892 162.9222645 338.9935897 705.0422302 529.1203518 219.7305286 53.77389635 291.2031342 12372.10826 11764.89562 12397.88865 12300.38109 11791.94043 12505.96256 2397.984601 2071.895063 2665.344354 4656.403017 7024.101922 4310.27895
Sulfan Blue 6302.717301 6939.993223 6412.228502 7235.305875 6629.875803 7018.930506 5256.852304 4892.912479 5335.822985 5180.06634 5183.948937 4992.911276 158.314674 264.7639818 54.42116175 10.82781337 42.68906237 24.63075624 108.6516051 268.2404091 159.6883315 60.0214405 211.9419513 410.2390568
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 27737.17222 27615.14815 27896.38476 25851.53389 28269.15875 26822.13759 29238.09367 29065.9879 38398.90818 27233.23534 28683.26365 28109.35188 25066.93674 25202.84886 30023.82198 24999.15889 25735.12971 24087.03367 24855.7743 25641.03264 27543.30619 24996.45354 25820.09011 24878.61684
Carfentrazone-ethyl 11017.35517 8830.311316 9799.009303 12238.64265 7975.774277 12975.33331 62802.82226 57702.30335 95319.11107 76265.34697 60863.00261 69057.26813 31338.8142 31202.50697 28494.87313 23096.05962 27303.12893 25688.70369 2190.980517 2451.877461 5199.642221 1247.006344 4844.622812 5671.452886
N,-N-diacetyl-O-methylhydroxylamine 332523.7569 301311.0793 334031.7387 324452.6314 315902.8202 325761.7777 297118.219 282679.9309 297871.9212 300864.0459 306011.6642 294620.7396 320051.7721 315730.8934 309584.1394 321767.2867 303732.8914 295675.4103 310897.0936 307150.7978 315162.0348 300851.4747 309617.7699 323169.719
Cinalukast 2275.098709 2694.362056 1982.880251 2291.764532 2126.81997 2533.293138 3319.303773 2506.274442 3238.513621 1878.332315 3430.229221 2337.600793 2111.035754 3031.543004 1636.3049 1501.961511 2250.803227 3335.539327 2632.052698 2207.381764 2942.50039 2397.600333 1149.356986 2242.062252
Nagaba 15903.80702 16543.6316 15949.88623 16032.87549 15746.50661 15649.55884 14279.41273 15017.0563 13343.47854 14323.95759 15164.44811 14896.08571 419.1137992 668.5128896 54.07706467 163.0685994 257.4905514 234.4770623 28132.53782 26338.88899 28302.78894 27803.62804 26913.10368 27958.22126
Arvanil 219.3776654 440.289638 430.5781709 595.3513932 398.2877764 798.2586433 114.811875 120.5978403 303.7634548 365.9383507 249.831045 172.2914571 9005.611067 9574.993526 8431.739109 11169.08747 8878.319902 10521.76249 1127.000894 791.2014928 958.036176 723.8406125 632.9065629 683.478832
Sequinavir 1581.886892 872.8209537 1585.680844 688.0415863 930.9670216 401.9188831 4890.000218 5336.886423 4912.921527 4828.996107 5524.615398 4597.487849 20883.00865 17741.11197 17975.86222 22439.79955 17522.21719 18637.35615 12298.28154 11046.54203 12547.79559 11533.30086 11561.63606 14068.9799
Radicicol 268576.8218 268786.0581 267647.857 285712.308 274795.6974 273382.2 334926.9752 328665.2975 293760.6289 309259.4756 337837.0916 330605.3909 607.5227688 1757.793233 1552.413467 27579.09653 2106.392835 5753.283581 12869.56163 1744.612775 292.2765883 346.5844635 820.6859292 517.1833259
trans-Hydroxyglimepiride 2686.382514 2976.68019 3131.70731 3064.549932 2992.433761 3516.609078 393.7645844 834.2038192 630.0845799 606.671783 1007.518738 863.4789508 5147.496892 5249.381271 4404.021572 4146.928633 4775.440833 3854.086658 5446.889646 5407.523477 5746.241987 5374.590774 4980.667291 6816.478921
Schizotenuin F 33010.04586 35695.05435 35080.80308 33656.49815 35377.09601 34881.49774 27040.46555 27155.70176 27902.10588 26063.67315 14492.59482 14831.45123 2401.961373 1449.447693 1969.281082 3776.795623 1011.96024 2903.67873 387.1469881 477.1624879 418.051616 369.350666 191.3146941 31.33588432
N-(2-(4-Bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide 3405.870911 3702.348871 3365.038437 3272.533629 3593.69423 3680.763744 176.4446112 377.7572228 3493.506868 4107.042846 69.11196655 3051.656026 72709.22516 66865.064 68891.54466 61709.45352 60437.34539 61501.32438 76638.6487 78181.56872 70549.16674 70238.19971 68929.71237 69386.50074
Sulfamerazine 10246.86721 11101.92751 14827.65608 12066.33408 10705.82118 10533.79132 105088.1922 103521.0177 102620.7025 93685.12813 99520.69237 92218.01879 21414.12284 25468.10294 23121.2359 24194.45307 26681.47066 26171.24739 139.5250079 269.4370922 1379.90169 1603.048265 2819.273638 175.230505
Sulfabenzamide 61734.5815 61908.61119 60567.12647 56425.8733 62011.32761 59435.54221 53368.54677 48476.96275 51716.22475 52728.81313 53118.84704 51932.33299 12589.21819 13620.23165 8001.838338 35948.00635 8583.205382 14015.32803 3132.168744 2103.436256 2585.524453 2408.477052 9787.974243 1936.647955
Sulfisoxazole 30697.55211 29443.17551 30971.15386 29718.58856 36624.55648 28815.34454 52059.71567 28563.10741 25872.73609 6026.997586 21523.49779 23577.33319 1896.170717 15322.98387 2897.325893 15252.49468 792.5121312 14116.86075 8732.901687 3793.094404 14109.0766 11013.50819 5791.202335 9092.267472
Hydroxyurea 143153.3595 140601.681 160955.7952 158452.732 149657.5213 136434.254 204529.6382 214579.0691 195169.4568 218714.8992 226324.4194 219130.2173 44477.03158 52951.02938 42470.81248 51409.06239 40505.29442 51122.92096 25042.65814 25182.91411 19609.76397 25765.26401 20622.66754 27929.20765
N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone 55678.00766 15450.24547 26905.76011 16404.57881 24021.69339 24619.31287 35380.24551 38937.35602 42534.9858 42028.28028 9563.403989 16629.75911 54363.338 51052.34707 49237.08624 66678.17981 159944.181 64130.22161 54990.96552 31147.17147 66586.01686 52387.06867 23777.57021 50205.6646
2-O-(3-Hydroxy-3-methylglutaryl)fasciculol A 6336.247446 5191.810717 5214.837059 5583.886964 4709.942857 4322.161126 5737.178943 5451.960066 6065.84732 5231.925281 6242.864124 4699.904423 8484.813752 8125.199821 8666.344895 8301.42647 8037.407841 8412.425005 6616.825657 6845.486833 8070.66785 6576.65215 6692.142908 7453.957585
Fasciculic acid B 55.85272814 9.609714669 91.53499332 115.0961752 46.34137373 101.5017968 192.4973943 361.6537358 29.69015363 385.6266638 5.893493067 7.422555316 3856.814568 3718.728926 3207.269893 3776.372735 3406.661132 3604.626425 14129.65415 16917.87983 18042.6985 17149.59499 16556.04078 17683.82992
Ethoxysulfuron 18746.23226 19696.01322 19794.8133 19678.38746 19849.86954 18692.54969 271.3222113 6062.58244 6715.796471 7041.338793 6985.422683 232.6727895 33431.74697 32037.13843 51484.02705 34867.31821 32770.38214 50709.32689 81551.69751 82463.97845 83106.66277 82748.47075 74856.34122 83864.2354
Oolonghomobisflavan A 2187.273554 2291.09631 2255.991933 2033.305256 1009.996486 2440.379101 4177.193943 4507.735678 4094.089481 4410.181238 5313.404952 3910.430272 111.6244087 136.5751527 154.1728296 680.2988996 901.0610594 776.5631033 238.1471781 521.4904092 98.75477428 95.86612481 435.5835204 48.85227404
3-O-Galloylepiafzelechin-(4beta->6)-epigallocatechin-3-O-gallate 5167738.384 5276149.401 5272546.788 5446729.261 5327454.657 5212979.386 7180504.006 7330685.168 7042727.423 7164652.246 7191428.363 7206021.294 11267.69028 2326.457026 6399.84199 26895.2404 30737.46382 7185.072575 312174.1089 339286.4914 991.9359265 376.3372945 7450.644933 367152.5517
9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-, methyl ester, (9S,10R,12R)- 2.84932676 349.8052115 320.8472507 466.8204323 308.3545791 400.3432842 140.3778126 15.34256172 200.9841644 158.5617763 16.49735063 4.767181576 1360.432615 6.575379911 447.0466996 782.6107723 1326.300244 633.6281642 4976.997597 5046.893589 5518.849566 5327.04694 5172.410037 9636.945379
3-Isopropylmalic acid 1642.450016 2019.141139 1776.177812 1331.441503 2535.774099 1833.859047 273.4189152 280.7100411 201.2004378 686.5423497 385.9000026 463.3140776 2765.361584 1854.178792 3052.464687 2124.598995 2575.273088 3106.051638 7516.017538 7467.139842 7410.607469 7488.115259 6636.293032 3578.582112
Tyrphostin A51 768761.1184 775608.8232 750637.919 792665.3896 731492.5306 802597.7452 526574.7673 541188.1217 491854.057 523584.8577 538353.5551 521109.5456 265030.4682 277350.8667 260631.874 316790.9831 259304.199 304032.1339 122128.6954 116547.9056 122649.5057 119354.2703 104965.0353 122463.5031
Paromomycin sulfate 15316.81048 15909.87892 15232.40583 15563.70421 15697.21298 14639.10747 15547.05566 16227.08981 15069.29475 15898.87734 16325.14828 17902.45718 2766.611254 2308.819768 2916.793986 919.5987099 2649.899658 3087.45565 3764.832961 1951.129015 4110.992608 4979.374651 1835.975078 4596.744626
penitrem A 154.5560168 18.28718052 502.7789704 429.1466114 1569.630173 332.6658978 499.427232 114.3517541 149.3458625 331.5685965 815.0720109 498.8518826 18857.63959 20905.01851 16347.77433 16851.5873 15803.5088 16799.95511 29671.18452 24539.64663 27598.38456 28582.95133 27200.58921 28917.27453
Prephenic acid 59301.11682 62845.29835 53191.71826 64912.49932 61251.79482 62521.31418 60140.11589 58558.41842 55570.72109 56521.1301 60000.90634 59573.10871 2275.468149 2172.497468 115.4830274 2597.68744 1732.869151 3095.364091 1991.890908 1673.564359 1244.932603 1452.667592 17.12168307 1186.431973
Griseofulvin 3239.720369 3902.058381 1901.689705 3206.724032 1764.203267 2976.141214 748.748227 1844.490776 1483.447464 1306.936177 1665.311099 1421.903497 23591.59191 23868.28769 24731.65711 22796.34221 23567.26453 23020.01528 15545.77295 13906.19056 14796.99913 13476.93147 14826.45038 14655.50136
(-)-Epicatechin gallate 7721436.492 7851342.85 7623521.085 8163882.716 7523851.858 7713574.36 10386870.52 10231955.32 9967482.224 10400475.2 10629620.52 10195631.13 36962.5495 34469.95958 27276.41932 27174.83612 24754.14688 25379.1042 1494.662922 1368.472961 2198.546912 1707.031648 5210.521074 230.7211211
9-OxoOTrE 107.7346202 185.6222446 259.6972102 295.7553317 85.73019526 103.4869066 424.6206383 346.9985207 145.8629751 212.2021785 747.2895004 272.0082537 52492.10243 50606.12648 46656.39619 52768.24452 51893.56169 49777.28897 45212.11778 41858.6391 47060.48263 42081.31052 42034.09511 42796.29767
Capsicoside C3 9509.061087 10125.38324 1701.256249 4959.223313 9002.392316 15282.77806 295.3608317 384.9591286 1925.720684 2231.166508 8427.078773 2225.301329 233806.7751 251184.0739 225025.8048 245196.1653 245091.9352 234299.2023 168170.4298 141261.8126 159192.4522 151821.4161 199085.9302 163101.6981
Bispyribac 159446.713 168401.9585 160362.5061 169167.6742 174544.2812 167178.1379 153607.3264 163637.4599 161669.0503 155691.8601 163814.741 170449.2984 378.9565101 451.8247571 6238.82648 6260.084177 453.0910486 1016.67816 593.6362066 3359.033612 3354.24694 373.4799915 314.3676714 2738.837301
bisindolylmaleimide IX 30770.07402 27951.96255 27329.22551 31321.67309 30366.48416 29548.22185 31300.81864 32382.18847 27969.32411 31205.8893 34578.40049 29378.78271 1336.998427 1133.531146 2038.062044 1061.846315 1423.153956 1329.754559 331.0209539 241.0225173 219.4676165 685.2805008 303.6044889 824.9660263
Asiaticoside B 2838.348904 909.278165 1168.989182 1875.860004 1796.139238 2349.997376 2061.73856 2158.611529 2374.63477 3171.550967 3038.598189 2529.767397 3150.17453 17219.78006 14671.70586 6043.839596 17076.4931 8821.686964 13634.19314 8069.97346 2131.911741 10368.2264 9226.516715 4117.237344
Narceinone 8427.305929 5897.328517 8796.308688 7056.404181 7847.116754 5412.644202 11006.34717 5247.172239 5013.573473 3762.882028 6804.523909 5992.227917 220.9141603 737.6784161 482.9709895 726.5039368 841.2627454 582.0681483 333.6230507 393.3462525 308.7432573 478.1782873 327.3453482 670.9280896
Primidone 184337.3397 176992.3645 298091.4955 247252.9297 219061.2204 172625.3902 1529521.564 1621751.594 1243406.718 1612837.757 1482837.949 1596589.832 254047.438 290212.2453 254809.0192 387578.1147 295623.0164 292184.5691 39233.55093 40556.21767 35276.97274 38347.35691 35026.48953 47995.59164
N-hexanoylsphingosine 58413.81495 115236.8908 194078.6365 322133.4694 299077.8337 188930.5585 222773.4417 101743.0703 60718.74898 169901.6123 120509.5471 206604.2106 119734.1124 102892.0741 111263.5417 41408.30661 17670.87478 102369.7316 82319.26876 91583.46064 123913.1093 119337.9096 155095.6866 73287.98648
(2S)-2-Isopropyl-3-oxosuccinate 4877.450018 3729.321675 3592.345237 4783.390178 5421.933143 3785.019108 4595.927246 5130.68397 4730.821907 5035.537142 6167.172272 4270.686426 6089.024795 4619.109699 5619.922893 4223.579895 5013.524462 4229.143639 6339.309415 4281.734689 7031.881943 7161.062317 3891.871713 7319.830878
Retusin 630.3645157 282.7318457 416.7399681 687.6670401 339.8140053 431.0252958 1002.413143 769.4645407 948.6095039 298.0555375 1086.479342 2165.673661 15683.04602 16134.2654 16701.33038 16345.82364 14725.56905 14728.7862 13284.66664 8095.728981 10534.05785 8913.586753 6658.391763 7831.105415
trans-Coumaryl acetate 23700.97278 23713.04916 20954.67805 25618.59525 24761.65748 20835.35718 21525.7358 25086.73031 23482.63566 25596.9938 24191.88456 22885.28461 37.81767257 1124.884556 426.8550836 1317.82526 1774.423034 1782.060734 220.1891823 109.7728242 93.93275314 125.3526903 252.6563955 135.7760827
1-Caffeoylquinic acid 130422.0423 134817.7805 128367.0233 152491.3435 123792.2141 127180.5853 121235.3911 111036.8606 106159.4386 120619.6823 124730.8788 114549.6676 143234.8385 142535.0301 95493.4404 88277.78994 90232.24544 91094.90379 9813.826994 17360.23628 25291.92126 8014.415495 17688.74424 9891.803456
Neocomplanoside 17929.39946 23016.79611 260.5407389 17420.13094 19413.85986 21400.35749 44298.72284 40684.19543 43469.97066 38750.36858 46231.81977 51537.91993 383093.7932 368739.3752 82078.50145 47572.84664 23460.99231 256810.6851 143237.8937 108305.0902 112330.226 112409.3173 166357.2512 132220.4255
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 10082.86836 9112.033131 9402.818037 8739.982743 8870.273667 8855.77331 9278.080347 11475.68239 9975.842967 9018.508965 8674.449039 8946.412179 9235.943664 8019.419898 7052.987689 8575.488225 8313.473592 9202.950454 8797.734693 8748.150318 9533.457193 8560.412138 8359.918486 9725.810135
Cefepime hydrochloride 46143.6631 46156.27244 46637.20056 48087.66849 46035.32516 46722.74716 51021.28831 51229.06137 49345.11578 50174.74299 53431.67545 51380.19195 876.2096368 288.5681635 999.4187478 4133.77343 40925.51231 593.0538138 3980.672045 1361.181514 3501.482801 4057.546647 3827.024158 4609.167402
Azelaic acid 117403.4726 115854.8656 120367.5577 122186.3082 118313.8078 120790.5004 107225.3219 104283.206 106820.5939 109797.0173 108883.9451 103927.6052 102114.8788 104157.1415 98219.60803 96020.01657 94694.19182 92123.61959 125541.3982 124049.0498 123707.3499 125509.2418 124398.2191 122870.7387
Glyceryl monostearate 1059488.446 1518106.206 1589723.387 773142.6996 707438.821 1697544.773 894886.788 3165776.327 1124506.012 2707278.49 1093577.844 983099.4299 3373062.886 2486632.197 446601.1179 1299772.71 1492047.685 720652.8224 934856.8543 749896.144 879434.0818 1956209.851 713235.3355 2605889.578
Diethyl succinate 435384.63 392846.6897 433169.2238 463441.5675 423227.8519 379119.6761 537104.3275 524401.659 504918.3566 519470.1834 470357.6775 552252.0369 266328.8829 249585.0179 260455.0749 253305.9144 232614.5614 248005.8859 75658.0004 72277.71208 77979.11171 76502.15759 73932.12488 80682.90466
Alosetron hydrochloride 22976.29931 22972.42769 22511.14235 22985.04689 21398.45301 22977.96168 15455.48897 15775.05399 13754.62151 14998.38409 22645.13999 14817.20222 5945.391879 7640.113754 5369.245731 8445.927857 5437.398329 7765.07123 1914.694136 1477.682161 569.8683898 2099.633656 1907.715526 2069.778962
(+/-)5,6-EET Methyl Ester 1256.500196 991.9401909 9510.396346 2398.435286 5233.85932 4582.603596 4859.43548 3713.534194 3475.585867 3556.057733 1901.02784 3840.143181 3022.730598 457.8788437 6320.058687 10420.24094 12902.64746 6329.292701 21646.07914 9645.226456 10144.87235 12819.73043 11532.97377 16623.50809
Ibutilide 31465.57072 32483.3266 25161.65721 24207.04615 26949.18034 25132.83935 23743.50867 23442.09923 29437.10086 22755.26913 20305.51436 21389.75639 23817.40382 21497.56163 16673.38283 25178.48024 28500.22209 30168.22079 25965.5002 27118.33753 15578.58302 12628.9102 18866.79415 1257.268946
(2R,3R)-3,4',7-Trihydroxyflavanone 68589.62943 70223.52257 68460.06857 74410.5621 67649.75325 74485.04079 28318.09969 27863.32802 27880.7064 24352.41037 29318.62615 28306.45487 131064.0409 132541.8581 119510.197 131950.7514 123468.213 124860.2646 37908.71959 3988.179201 5435.935788 38839.64169 3149.402015 1724.083694
Mangicrocin 20806.08911 20585.07084 17649.62893 19623.16265 19265.90531 18755.54614 21886.35572 18688.52035 17871.37416 18009.41377 20682.42921 18038.02382 839.0010464 789.1290894 1016.495071 260.6403941 2538.924125 457.392621 298.420896 681.5024666 983.1587836 444.502088 558.096466 815.2581728
Temoporfin 7086.552294 7900.141383 6459.975772 7217.934311 6734.569584 7124.210405 8569.946376 9855.511445 8352.576677 7898.386823 9658.802976 8341.506818 255.0907753 515.6480276 449.905961 110.7131444 329.2817351 231.7168311 270.3992895 789.319428 379.4002919 465.1881807 294.2198297 92.60955128
1-(4-Methoxyphenyl)-2-propanone 19604.44598 19139.67028 20318.26795 21412.07933 18991.42938 18414.9731 19971.45764 20639.03717 20335.24064 21037.64976 22290.10446 21017.18834 27223.79761 29628.0514 26174.54021 27403.97684 26201.05514 25569.61989 31144.61848 27134.13799 30499.47478 28251.39061 29164.40128 27430.24183
Phenyl acetate 22214.7041 46023.046 23527.7849 23513.16818 23072.62851 43734.82747 22019.15828 29363.33649 22053.04019 22411.03735 21152.04624 22767.63204 11299.55594 29312.95495 28909.78749 15699.43163 28152.10023 10083.84172 1063.282174 12147.46507 12899.29043 23729.15898 10025.98812 14768.37051
1,2-Diphenylhydrazine 129757.656 64036.54322 132155.8822 159810.8019 83232.71524 323855.1998 159651.8037 103786.479 89143.89371 315847.7296 95932.96334 154304.2344 51986.1638 29652.9974 150447.7924 109519.5232 209517.5917 190771.4002 273171.7356 40582.67906 279483.0136 266786.914 108427.3702 263673.0323
Zingerone 128.5057451 86.78757879 143.9774762 42.87193043 169.6930458 164.6332462 206.3132413 401.7108677 258.7618055 119.7346169 182.6953867 183.7571142 220.8604223 180.3089142 83.72126784 194.8487586 200.0578 193.798357 117.8345368 139.8135375 153.0435839 104.5920297 133.0114657 125.0345164
Simazine 72.16921752 92.73796901 43.60682224 4070.716458 30.58848348 3763.393686 2161.805208 2055.198996 61.70944183 16.75678336 2480.415008 111.7999464 74250.87927 67504.53863 71273.56386 72005.63485 64031.48375 67080.08759 49035.44156 44991.59124 48371.82317 46200.7357 46636.39973 47281.10654
4-Isopropylbenzaldehyde 213497.1858 200256.9731 213508.227 218757.3376 222390.771 204370.6544 188247.6687 185803.1297 174379.7343 180295.8637 181458.3715 184512.7924 92643.28096 94283.23615 94875.95146 87736.87878 86031.9553 86992.86775 196100.5972 215631.6309 194549.9554 194514.6459 203262.6104 194708.6532
4(5)-EpDPE methyl ester 97.60229711 87.74866269 602.7781265 38.56370578 894.3435821 920.3456613 709.3764461 96.21720677 112.9199944 481.1312011 34.48430817 605.5003329 14811.03993 15966.86379 14338.05989 15119.47924 15654.36501 14787.85172 24666.85989 22873.88519 26739.92488 23348.78473 22850.83385 23502.4343
Cyprodinil 13420.01324 12831.32652 12974.89759 14019.276 17915.72408 13042.78281 17697.26978 12047.2045 14525.50436 12533.04301 13023.75377 13460.93608 16687.45118 6244.165937 8526.357542 15873.48076 15596.66787 7579.814025 11624.03174 4118.475281 14466.16141 14142.23058 18207.01831 2660.37858
5-Bromo-2-isopropoxypyrimidine 3652.260803 3387.208784 3300.427265 1246.537907 3143.881897 3206.377574 2093.625671 2846.351181 2341.63066 2671.565625 2683.512399 3148.076377 3421.431751 4399.507136 3467.001217 3924.90421 4078.960067 3553.876074 4300.70096 3856.577786 4926.16677 4115.522888 3765.257261 4287.969256
Methyl jasmonate 1455.346629 64.63559639 1317.11033 1644.762795 22.63579145 1304.599056 1199.569285 1126.265385 1031.303217 1392.238106 84.28801302 38.18156193 15150.6467 18984.04564 14341.5966 17634.27145 18566.43693 17035.08104 12901.15718 11595.30427 16920.08828 12829.43527 12234.03525 13525.50808
N-Acetylserotonin 397600.4723 398671.0145 387893.8232 412489.5469 393197.1432 379771.2049 700625.3702 743931.167 685046.1543 641918.9308 771511.4455 863097.318 486.0736653 337.1801132 2186.741408 3699.78577 190.9709764 578.4080243 14212.67774 172.2413345 7680.963431 222.128784 365.8341712 251.6909949
Malathion 183.5732654 18.64719685 793.0063432 243.1644843 40.444239 96.76320074 91.4718409 118.4349462 11.08758037 35.15260806 77.61282381 127.8848259 18233.8361 19099.14646 20000.05255 21137.11111 22957.01577 21709.2179 21175.6774 23208.9087 23485.40265 21846.68905 20929.02434 21280.02767
Vanillin 90338.61593 89897.213 90784.23386 94447.6069 88590.10818 119737.5785 75622.68156 79757.77218 73002.16603 77112.46071 77503.20066 74924.14867 46237.81792 42331.1524 45404.1782 45124.33075 42289.77403 44033.47571 69664.21227 63447.93865 65949.62545 61952.46304 62742.26135 102839.2252
Ethyl vanillin 147019.8137 151519.3456 146380.1608 158168.9558 145509.4446 148506.538 209405.0518 204488.1779 193927.2773 195320.0565 209060.8485 203135.3191 3957.075148 3344.586724 797.664202 1301.115406 1701.124503 2162.650089 776.0256596 867.7887976 1965.593381 374.5373055 781.6154375 379.7733734
(25S)-25,27-Dihydrophysalin A 20732.50623 22236.00636 24620.00619 23532.38604 22375.20762 26077.81006 8032.174796 8483.408205 7468.090169 7508.312407 8380.752938 8281.475441 53054.09659 55900.91914 40255.81842 40581.96309 48559.65724 37672.37655 55314.4123 51716.08259 59193.29822 56371.20303 47240.25913 69237.92351
Clopidogrel bisulfate 7748.379353 10805.86515 9132.793216 8969.400374 9840.383598 8501.598036 6652.028892 6019.448869 7390.032993 6389.023786 8226.816459 6442.394804 51.86764167 53.28297708 843.3342255 49.60830021 756.3479005 21.91822652 506.2010549 349.7140306 24.82334869 355.7669277 11.71201371 14.22177361
Ac-Ser-Asp-Lys-Pro 22.49780923 306.5915289 78.19980674 40.26327742 20.01526778 121.3454063 138.246146 194.7237567 152.2108612 92.90986285 79.44140148 212.1792697 2712.935327 2743.06795 910.4010166 2844.851057 1470.44434 2447.858059 8353.023485 6546.903689 7203.39056 8247.845261 7444.241047 7797.390635
Donepezil 65840.49859 45633.38577 68291.7425 46716.9879 44984.1779 66654.50219 29815.31733 20137.17376 19361.22986 19069.73507 34124.73508 20705.81759 218367.7103 215695.4006 217253.1489 213013.7967 309442.8123 308774.7008 166614.1977 155441.7808 172333.5995 159439.2767 222440.9484 169052.8474
Vitamin K 2942.915743 1297.77724 2181.949345 3181.081566 3303.134631 1992.205452 4529.632202 4527.869173 5276.923266 3915.68063 4387.395831 3755.580562 8126.995378 7610.218933 7455.453045 3715.426437 10595.43821 7843.374552 10948.03096 8613.773617 9916.937117 9325.032222 8149.478756 9055.895481
2-Hydroxy-4-(methylthio)butyric acid 360381.348 389591.2704 416594.0736 364469.535 389975.7959 337930.9044 501110.1653 486724.7706 471674.6728 492616.6408 576811.0141 493215.3232 149916.4861 163912.2553 148656.0227 169219.8981 127779.2423 156371.5968 105177.0849 102090.3685 103982.342 103093.002 86128.97924 110520.0298
Purine 4719.25017 13932.21525 19268.68848 8122.683061 13911.89174 12300.7053 2307.341955 8730.720015 14655.38862 16459.89157 10111.52234 31369.95136 5509.409831 2626.452002 9053.297703 956.6413961 3556.411718 4026.04065 25979.50249 26337.1159 30135.99697 31777.54689 25280.12443 31242.64884
Piperonyl sulfoxide 2122.937768 2081.065038 1908.98315 1846.749832 2022.097111 2005.459637 1843.217619 2094.089313 1526.484423 2001.051122 1997.144436 1898.25924 33262.26096 32796.43048 32903.52435 32528.90439 31976.18014 32128.88564 25598.00294 24189.14721 25047.4697 24833.79303 24850.83847 25033.47982
Piperonal 34072.25992 34616.93472 35027.51288 36344.99793 34174.80414 34802.5189 34418.30127 31747.46444 34139.95888 33423.27738 34579.92904 35179.59657 26901.77743 27852.30337 24986.06834 26060.35104 25709.87437 24981.65698 24078.85615 25119.62539 26270.58356 25110.05304 22373.19615 24154.37749
Benzyl benzoate 14964.9779 16137.70045 15485.30459 15483.61002 14213.66191 22982.19234 2847.910667 3843.972378 1414.158853 3088.117086 4242.264576 3420.086634 119.5553772 168.3717182 427.1598255 50.14161053 166.4301406 180.0299463 512.1374188 473.1735776 545.6372303 54.48988667 441.7801566 245.5558522
Ethylparaben 82167.13603 76844.3868 101536.5968 107837.9666 76160.49354 116508.729 118080.109 141839.5905 84331.93869 134854.4134 146211.419 50164.48605 711266.8123 134560.2884 143672.5348 143640.7266 140589.2545 136370.3218 45529.33774 63533.86231 46683.99963 45789.77098 43481.85608 43914.83861
Lauroyl diethanolamide 5372.402228 5877.89153 5764.917479 5675.680959 6365.945493 4959.694154 3450.329599 3972.703162 3920.28632 3880.660154 4071.739764 5220.047265 5069.432789 3852.949927 3745.541786 3813.815704 2869.983893 4535.162558 5448.138063 4505.033216 4853.707226 5253.496036 4786.864764 5335.295378
Scoparone 126116.4224 126888.7638 126516.6004 131516.6391 125255.5155 122346.3153 177167.6871 177850.6361 163534.1378 169051.054 180223.5273 176523.6746 766013.1065 713731.7161 727999.5047 757946.9446 707247.31 703706.2353 319775.5647 294394.3483 320085.0701 315334.1777 302891.334 329261.0325
Sulfuretin 9068.522973 7234.884961 6772.50278 18650.27096 10409.58973 4304.505036 29611.85043 37025.43641 25476.05925 26690.87662 26349.00224 27777.16766 24553.05264 56643.99901 24884.55952 60116.17705 55923.64218 53725.00532 36271.15872 37701.89744 42428.5894 40562.8107 38870.30323 37445.90113
6-Hydroxydopamine 58.90337126 43.41787627 24.41465808 35.88160562 56.29085413 56.28332116 47.19387584 11.83127932 83.15683349 7.968498713 7.300028702 33.14972618 197.8257048 32.40874193 179.0991199 95.43138563 138.3535852 224.5716672 2441.75256 2710.384253 2678.119327 2859.474518 2461.367161 2695.539003
Sertraline carbamoyl glucuronide 730.2272103 3750.123638 3460.784182 3418.144698 3705.619178 2930.345071 222.594388 3926.951212 3690.857483 3725.239333 3409.839008 3536.091029 5607.698523 5705.483411 5539.418431 3300.345935 5799.416054 5842.013836 6067.507782 5846.674591 6276.680303 6831.423205 6346.629841 6195.457114
Vanillylamine 2611.819561 2909.200336 2710.876901 2043.156851 3017.292508 1947.939808 8699.004003 8676.141615 7012.855068 8141.472026 9962.481505 10917.63562 2482.296564 4575.715795 3945.565755 1429.07713 3722.071171 3052.624945 8311.374186 8178.903592 8131.237728 7369.935511 7152.700684 5863.964881
Gentisate aldehyde 61345.11217 91100.42627 58218.58163 61646.09135 58487.99526 59140.94349 60293.78039 56056.3413 56539.9363 59180.76989 59981.96394 55843.32818 5653.591114 5340.967206 1327.756948 560.8818977 4210.532582 4817.47308 750.8272453 884.9454205 666.6190598 1133.777226 815.6370125 1818.647841
4'-Chlorobiphenyl-2,3-diol 533136.6514 534857.7891 503907.7466 536416.8175 546003.7941 565813.2906 544810.0597 517462.0149 518223.817 550951.0828 547032.8951 524077.9783 32632.06207 24335.37932 22273.10097 170.1521142 24670.23846 82.64631718 14436.47921 11450.48667 8665.43658 61.76730328 20266.25721 12357.3043
2-Acetylfuran 31541.54171 39629.94574 36023.41837 32224.68906 34409.54559 26257.97421 42214.72113 37634.87692 36196.47973 35339.73267 30017.54296 33826.96661 44052.9806 37578.15238 35785.32652 35400.7984 43603.84919 36909.57264 35077.84469 32625.1465 40732.46967 38464.98569 33046.21948 47167.74188
5-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one 870.4448986 1154.704083 1720.302791 90.63972047 1602.19059 1230.198474 192.5244204 910.491807 333.794448 220.158454 1101.186602 549.4148681 25332.91689 21092.86112 24214.51153 24755.11156 6292.092006 25122.42372 16414.932 15829.19843 25579.31719 23903.31384 22549.0909 21901.92094
Isoquinoline 134808.5345 134845.3727 136250.4023 140487.9388 134492.0257 136500.3264 149058.4978 149665.5061 144161.5662 146585.3189 156100.4346 150107.0335 147775.0753 136354.8623 129895.2475 142163.7252 143884.8286 146328.4072 95714.76716 90446.84867 93656.26344 92857.27184 92921.55233 93603.93129
Benzophenone 6987.663557 7712.781337 6359.35721 6477.557858 6231.572855 4903.442432 8022.398281 8034.746646 4502.024453 7863.499117 8542.272663 2496.888977 14340.50318 15458.43132 14695.99761 13017.8497 13859.10593 13986.48547 7899.130409 19381.10454 15997.50025 18873.06744 16542.41412 17597.29056
S-Methyl-L-cysteine 4336.383635 3218.020914 3363.031184 3170.279674 3272.339124 3148.792653 826.4883705 519.5489865 367.9479267 419.947035 1013.765433 696.7903758 12433.37126 14944.61945 12478.09759 13214.26261 12726.81828 13010.37897 16009.07171 14355.36348 14972.54543 15095.85348 14110.48714 15324.81985
Arcyriaflavin a 4642.76027 4971.687353 4640.325499 5555.160801 4631.931345 4260.045515 2702.923751 2890.903904 2793.648016 3377.987744 3819.306514 3413.791563 411.4302123 1360.232256 633.4858124 491.5514714 435.6814889 805.747484 370.217698 645.4564488 303.9134673 184.0381256 260.2074551 279.9601254
Licoricesaponin G2 15527.5134 15271.53441 15204.84299 15496.70801 16399.03039 16264.14104 32593.41867 28434.38784 31844.46124 30271.32935 28685.28868 29648.27644 14841.58803 13184.32787 13301.98241 13129.01567 11799.50688 12905.2145 9312.303912 9196.412532 9763.914148 8221.325967 8833.420534 9303.032402
Maltol 11447.06022 11158.65745 13961.52829 12424.21914 11353.98798 11699.86999 12063.4497 11220.21159 10775.82524 11447.25728 12597.55979 10944.39221 34610.715 33899.09131 33563.79951 33318.00009 32679.99506 31986.85156 1053.690075 2677.220099 3239.590379 2731.989369 2827.821914 2866.975659
Benzyl salicylate 19891.09728 39408.29373 39055.43468 43257.2371 37816.7679 34384.08244 14393.88401 14759.65743 13609.01243 12481.2386 12122.48856 11339.17723 3151.673186 4360.450584 3949.557949 4293.660719 3573.809701 4622.458013 905.1137856 12.33958226 12.5620977 1125.276554 1026.483415 802.4411092
Acetaminosalol 3254.567716 4275.593027 4265.974301 1504.30551 2818.479572 4650.722252 5070.809903 689.8395307 5136.161121 5291.916134 5976.49775 4954.53709 22.27763892 361.8613244 324.9165106 358.6858299 24.93169791 6.594831153 6.876301644 387.4072468 17.8542503 249.5772436 10.37477855 8.927184213
Phenyl salicylate 165925.6659 164412.5559 169549.5869 163502.0795 167672.507 161106.681 171128.9355 167823.0561 166604.2155 176405.8077 172472.6226 177442.2177 76680.39982 68410.40546 71401.8693 77133.28848 71012.4195 71017.06892 27983.05781 25526.17568 27076.72945 26515.14025 26116.71011 27500.45205
Guanosine 113854.7054 122985.6575 123656.1778 128976.9597 115851.9143 120298.7175 56116.59052 58419.17292 51069.29792 56813.703 61734.15883 57329.71755 361157.327 396436.6116 349306.564 386844.8439 360651.8525 367420.576 413913.4245 395155.0423 400300.7957 394954.0538 390694.5065 442633.7062
Thiazopyr 110924.2457 110133.1271 108611.8127 108608.7736 126041.252 103210.0998 89020.43087 91101.09959 91473.82732 85017.74303 104937.0949 88312.86116 318468.118 251674.7878 279702.0912 291966.2763 299615.3759 287382.5359 191115.5804 151146.4741 172583.4564 198303.1411 112586.7246 201550.2336
1-[5-Ethyl-2-hydroxy-4-[[6-methyl-6-(1H-tetrazol-5-YL)heptyl]oxy]phenyl]ethanone 916.3189114 699.8412458 379.5098486 708.4939516 692.3595796 875.3183411 788.8538908 646.8432498 1858.622454 1030.888478 986.1327744 775.2945517 14782.42934 7051.700998 7191.748959 8031.839369 7522.364947 7658.47473 10074.14949 10968.83081 10729.30905 10391.56743 9951.96683 10477.3377
Somniferine 5369.28016 5966.176379 6961.541105 6929.250355 9747.731492 5451.4107 4505.60938 1122.165262 3349.822928 1812.94142 4036.973289 2082.958883 343.6260963 379.616089 202.0665274 392.7477504 245.4406987 326.6911195 166.5594191 410.3978574 330.4177837 252.2722416 349.4060359 202.136635
O-Methylsomniferine 4954.730447 4689.621363 3080.869937 3745.289854 3146.176814 4019.300737 2708.965166 2507.38579 2702.491333 3370.887969 4239.461689 1344.24443 19.67761295 203.4891014 138.0862102 25.5014228 23.15000936 58.1914869 44.1298441 207.2731214 197.3542014 60.22655189 88.25964747 85.99895478
Isoleucylcysteine 8094.100325 7836.899847 5454.470899 5907.820655 3635.388602 4723.818825 68420.07124 63195.50473 57308.98983 61751.67181 62680.56016 70760.57157 19728.67933 25278.45715 19263.74859 24745.5487 24203.10445 25568.01984 1150.27278 773.3171188 3344.748209 3405.075859 3287.488659 98.69587906
Fluthiacet-methyl 6626.294696 7699.450699 4472.678229 6171.258844 4380.816748 3831.53623 17478.17801 13859.64185 25991.29046 22640.42369 16736.19337 24860.85209 10438.42061 12953.90322 6504.999832 6851.804952 6231.565107 4912.749278 2172.68627 2517.978274 2364.873076 6332.90403 2722.47953 1303.379224
(2S)-N-(5-aminopentyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide 1226.670569 1636.196763 1714.685733 1514.679979 1132.927687 2456.826499 1455.199365 793.1490711 1480.726599 1065.63559 1445.902122 812.1744398 16076.65428 14510.88593 15620.18201 12063.61101 8822.211523 14480.73916 1987.318036 12714.43223 11323.62495 16686.89835 6760.805097 9546.074456
PAz-PC 13.54080798 50.64234075 68.51619646 43.72809291 506.5654063 14.6601702 353.7828929 24.3737483 12.72840082 9.749429037 342.9685066 206.8170967 4476.368833 5315.2375 4296.283716 5575.457165 4243.959101 4823.267998 7044.145488 6385.542213 5194.921288 6539.128042 6388.677403 5230.045177
Trifluoperazine 174.730752 172.636894 283.9538136 122.6443402 159.5855814 140.9436017 562.8583738 143.3311049 305.8726415 473.9558956 656.6917209 362.5145621 7313.551624 6452.306999 6347.009548 6114.094102 6291.647664 5945.561546 8659.672334 8545.844755 8632.402274 8440.920692 9166.20753 8943.031445
Bis(2-ethylhexyl) phthalate 245712.9413 242167.306 236677.7605 239030.7395 253719.9237 239397.6515 218176.1595 217578.6031 281489.9102 215548.9065 222372.5317 204835.6482 233777.2541 245790.4522 237071.5966 220754.0677 262997.6377 232255.7896 210542.5924 218867.2027 224424.6704 211061.0927 219985.9763 223829.4483
Quercetin 552.8527595 154.1331572 143.4882504 21.06000629 125.1567226 165.665757 171.3448387 178.1411412 22.46414875 287.0880969 396.9752561 181.7917812 2674.096168 3576.977379 1775.509961 4001.862391 2463.199235 3645.511485 4523.635255 6755.220325 2961.632867 5217.963732 2885.103252 2487.066109
3,4-Dimethyl-5-propyl-2-furantridecanoic acid 435.2879762 195.3169249 320.5704978 77.55304012 171.7103511 328.851849 43.08477497 44.52083942 66.15312994 148.8232825 25.18812326 103.1352813 3773.696239 3708.94018 3985.559739 3574.845671 3677.535014 3869.860727 16047.54147 13784.38901 16084.10587 15052.50481 17242.71036 15443.48479
Thioetheramide PC 497.5651503 528.0932748 2.547987644 75.82647768 765.1760775 3333.973813 6166.006535 8177.29864 10915.86572 6774.778871 8999.508616 8156.868272 187.537664 100.5743517 911.5470439 510.9622966 1044.447183 562.1732814 471.8892159 322.525374 296.0057799 25.14990274 344.0933779 416.2154486
Finasteride 2-(2-Methylpropanol)amide 513.8068062 783.8833333 551.3239926 422.8097513 177.8772706 507.8220036 221.6485124 404.1838163 516.7380815 452.8798814 405.6506938 508.0905743 5589.099307 3147.648653 6419.327894 4115.413277 3578.607085 4045.308881 8449.900618 8023.443959 6607.003469 7753.673805 8262.687436 10734.81804
Aklaviketone 194371.4732 188256.9287 187412.6548 195050.7766 187852.0434 183911.3606 359763.2465 368171.6904 346454.7301 323147.4602 391103.9835 392474.8673 36507.53941 37669.61019 34162.62734 36389.35929 36944.46165 36260.46925 23239.8018 34780.67568 25282.7123 37281.76414 23627.80823 25139.53191
Aflatoxin B1 599.7347205 1089.852962 1093.524536 1227.940421 977.6948353 964.9103745 1253.496752 1546.1359 1175.970584 1099.09784 1261.895198 1371.6454 4627.516425 10106.88267 9220.353971 10281.91096 9071.425864 10166.9633 50086.45399 45395.69988 50187.83505 47978.11359 47308.63059 46873.84591
Edrophonium 2423.296591 2187.776749 2708.567028 2266.25967 2382.479933 2067.822946 651.0681905 497.9387903 536.5021943 442.7901404 925.483884 301.3234438 367.7946262 286.7482212 649.7249843 352.8860569 929.9741452 641.3172214 629.1007183 686.1581137 337.195828 328.0004252 782.1121575 565.2008922
Retinal 11755.01892 16720.74483 13020.70771 13563.95191 8986.411924 12456.72216 5650.752115 4943.822695 8504.249984 4658.160463 3799.402341 385.9751546 112.4049878 132.0386212 101.0680365 37.71146656 3.374414071 243.6681313 93.9398644 6.327847348 75.88731224 214.3573916 42.31240446 52.66161319
Rhodoxanthin 55.91731798 90.81370754 1282.019558 1152.834523 1147.027055 1336.898156 1382.117362 50.45193281 88.01090107 35.5967565 830.6304537 67.26910177 11409.76726 9423.035559 14699.32984 14355.18019 8310.467282 14034.90944 37238.17745 40159.92958 33750.24066 40503.91088 37311.79283 34817.99568
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 4647.355305 9942.776348 4020.896781 2943.698904 6554.033858 7684.453202 19142.66502 10228.37402 2066.069306 8001.456606 2012.859164 20844.61788 35838.70156 6181.680851 19407.21758 51599.37834 43275.66612 17115.85339 59588.08735 53651.05705 56360.31186 52274.19412 51653.0172 55615.38092
Tetrafluoroethylene 620096.6068 636918.1268 627463.7004 636233.4311 602871.9286 643410.1391 567546.8116 585405.562 536633.4631 568103.1123 551601.2739 566349.9091 260917.0596 254440.1224 247114.1001 243983.4203 251214.1934 231982.5671 213045.0094 202886.4312 220713.7461 200219.6985 209734.5282 193778.9098
Dolasetron 27330.37551 29946.92901 29201.64336 29848.76378 26504.94751 29637.59721 38897.20606 39912.57799 35499.61141 38837.92549 42959.74859 39810.98239 168018.6276 158355.3113 164910.4021 162241.6125 154583.6955 150758.6799 166838.4953 160798.5374 165411.1821 156651.4225 153895.4392 150919.2561
1,2-Dibenzoylbenzene 1355.500018 334.5657398 566.6149854 596.0183482 1189.222325 716.7543581 1585.522607 1565.301773 1439.069503 1463.141511 693.7227998 1329.985365 397.3923434 437.8664324 358.1486324 795.9041584 989.0609885 801.8873565 960.7276906 380.9001264 397.7636039 721.1498181 1384.629828 726.0851343
N2-(L-Phenylalanyl)-N1-(naphthalenyl)-L-arigninamide 319.3561727 66.32849033 309.1373771 456.8975424 473.1820383 145.9807788 1758.377577 23.09660808 587.4805351 837.2080131 1662.396419 59.07413832 18587.26898 10811.40742 19479.93314 21224.59306 14341.89053 10000.42769 38936.13947 40404.47135 39763.73286 43920.74384 41986.99713 42394.09157
2'-Hydroxygenistein 31765.88617 26149.74772 28332.63709 28209.38264 57164.88256 25193.06266 51335.12097 54927.6604 49057.61454 30390.25734 52190.24502 16164.39049 3396183.547 3728596.271 3382787.349 6588354.049 3745875.637 3564853.572 6246896.819 5958257.811 6532384.616 6297881.439 6315166.522 6545857.686
Luteolinidin 475210.8083 486660.3336 466415.3731 502997.6648 478446.9794 481752.257 606634.3787 617381.608 583478.681 611203.6314 633273.4411 708654.103 2176.112498 3145.397589 952.084769 3812.850624 2466.593022 29740.60306 11498.03875 1311.285907 2234.97102 689.1722173 2914.225148 1758.259733
9-Hydroxy-4-methoxypsoralen 9-glucoside 29710.62128 29608.50785 28645.71248 30421.3385 29494.82757 28959.32324 41803.64601 35168.30209 33423.69849 37277.69452 36020.35996 34111.68386 1155.565109 3121.557407 2504.663417 2416.746845 2360.96231 1434.338775 1028.373146 2629.620935 3004.56117 974.8237156 2979.384145 2908.550226
Haplosidine 18383.42073 20772.59128 18595.64576 20454.38134 19368.47532 20141.81541 20430.70239 21541.54341 19188.65935 20759.48817 21215.22629 19972.8197 1053.728073 940.3011092 211.5116672 1718.259634 662.608281 947.4935283 343.4994029 958.0196755 912.1726499 1965.970944 1060.745726 1950.176453
Dofetilide 32558.32263 34562.69232 39645.26049 35565.18433 38852.19983 30595.52472 135218.8912 145686.3412 123871.6167 125285.1345 146381.0588 141951.3665 21792.89595 23197.68314 8883.181945 25054.84152 15010.40738 22214.76321 2165.924023 14924.9743 617.7538343 1067.597781 2108.391969 531.4981798
MK 571(sodium salt) 733.281559 1060.754956 1927.252628 2135.254804 2779.977702 2360.631104 737.7227857 674.213736 634.8504746 710.960309 654.7418105 360.6348662 2823.65735 3564.902293 3161.006571 3151.267651 2840.264427 3158.797877 1909.66314 6839.603077 2695.783558 3471.151506 3475.612071 2713.737777
1,2-Diacylglycerol-LD-PE-pool 1039.26995 1242.626786 862.8565797 527.046426 2006.255173 1214.65903 652.643123 1014.450204 1543.939921 818.252321 1876.733544 1421.712078 3332.119288 3670.770245 2718.528523 3921.355528 2323.094231 3203.225846 325.6656297 771.6666023 852.1388207 934.5797808 980.7167681 454.4715205
8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one 5376.987066 76624.68783 58436.13057 42780.3676 62965.78062 75569.02797 8012.85369 91783.90785 69978.60256 45601.0371 74400.7741 44318.28936 31477.29234 30948.62379 3141.361172 34177.33109 21815.13006 22118.40854 19540.46851 12320.87923 12170.92211 19329.36869 11147.38889 4627.478492
Epicatechin-(4beta->8)-epicatechin-(2beta->7,4beta->8)-catechin 72495.11735 74719.39768 71157.29486 71726.40447 67250.55051 72212.96303 61757.64048 63179.95967 61231.6208 59369.1136 58547.14285 56442.30321 3016.154195 4897.001515 750.2229492 3434.211804 3440.210207 4938.972824 2166.617393 3786.903793 241.4885012 685.6390308 231.3100706 2981.950712
Canaliculatol 292.7967812 84.70586562 342.3057739 134.4568405 15.35067637 38.83901328 17.57000313 40.04119391 886.0922043 691.7537082 793.0966502 30.33160425 11778.02083 11450.73577 10754.96351 10949.38239 10963.12114 8923.586665 4473.070291 4125.122254 3130.903434 3810.482796 3762.203486 383.3942934
Fenbuconazole 12207.70098 12103.67341 15633.78953 12517.98138 11025.67517 13348.46408 13578.49327 12849.19571 7037.147707 13624.11526 13636.33375 13613.31604 28020.19306 28367.12169 30234.29463 28599.89755 26599.13932 25701.50571 16604.66884 16584.06352 17753.79655 15957.09359 15914.0707 26962.34037
N-(1,3-Dihydroxyoctadecan-2-YL)-6-[(7-nitro-2,1,3-benzoxadiazol-4-YL)amino]hexanamide 116344.0259 134865.1778 145035.0143 138582.9484 161277.2075 145618.9718 316801.6173 305817.3431 341516.0922 348669.8266 234227.2931 344114.1833 137033.1522 89611.98979 147857.12 44785.96044 56474.08492 56389.70775 146348.2462 150694.1891 141132.5053 160702.1035 144327.5361 140583.1226
Soyacerebroside I 23851.22727 47825.35591 9470.236238 17528.14137 25075.8513 19889.6983 21669.3909 36363.79544 35312.49947 34082.50386 22660.52867 29105.34253 1055.861008 50920.54494 4155.111471 9382.665139 9210.404154 6710.930169 7445.16236 2608.936693 1986.188071 5394.590532 2497.339326 1089.703233
Erythromycin 21.31584232 191.2243869 82.29315193 148.3373582 94.08695874 73.73209727 107.1727757 112.0393584 90.32461629 6.739286078 22.09703877 66.26927964 1122.552399 1350.371905 1370.40842 994.2499061 1634.926418 1197.05908 2569.47174 2067.916351 2305.95713 1804.362407 2781.546871 2409.692522
urolithin B 32855.6197 66981.93193 62960.43323 43641.54255 71484.10322 47564.4089 46887.11269 57891.37803 57718.57278 54328.38582 53604.336 54605.70284 5982.950538 3873.755579 2728.305741 5120.704773 2364.590509 4088.337827 4407.736523 5593.458036 4515.612566 4390.367135 3560.881599 3876.746147
Cidofovir 69598.13816 135807.6951 130362.7766 137923.0834 244699.1586 149284.7669 367610.9816 380772.2643 391350.2257 330536.6545 371379.3204 392068.7459 114064.9761 64269.75722 104909.151 134743.9277 24978.5923 115950.3992 55792.7365 49725.33743 57307.79391 54182.75554 6000.577547 57595.44246
3-Dimethylallyl-4-hydroxybenzoic acid 2974.995032 8966.891626 5489.407766 4379.284486 4545.213072 4739.950145 34891.95715 34530.56423 30025.31615 35093.12818 38151.20701 37863.60993 6083.946858 14603.83039 2817.508289 13874.32986 10902.10553 11657.18679 1796.153296 3576.928059 2821.995656 1119.425616 4950.299396 1221.807275
N-benzylideneaniline n-oxide 43.81996312 262.4096414 86.0139608 107.5960516 257.8536779 126.727031 47.64519789 137.6168965 34.47105617 179.1370042 101.6727984 52.5263536 6710.410811 7229.480806 6085.720545 7402.356049 6999.195245 7264.858115 130.4019498 85.49251848 101.1583937 169.9233182 233.2668531 90.87210427
3-Vinylcatechol 15936.23214 14817.62891 15142.46856 15817.33644 14184.81538 14286.33595 5799.196997 6017.700324 5810.861551 5824.933813 6843.685402 6333.745639 3735.214865 3743.863078 3590.486326 3417.784343 4141.193431 3280.255437 186.1837018 336.7719591 423.8346151 31.95558195 425.0938194 216.2896693
Magnoloside A 151169.7877 157399.4063 122681.0799 133379.5964 134943.2945 153966.1176 188865.6363 199480.7484 209205.8633 193914.1696 235790.7056 189583.1266 53291.55757 52333.94868 47675.60796 50540.12978 49516.25327 47468.44844 11877.28129 14789.26819 13394.73305 15697.05268 15008.39615 17805.88364
Rhein-8-glucoside calcium salt 4535.924925 4080.252408 5541.867895 3885.378554 3770.992235 3861.078391 1492.13573 1858.458232 2096.727315 2151.498472 2677.585389 2462.734935 3031.516975 2019.46854 1731.049137 1127.10007 3497.576648 4016.765505 6617.235249 8479.987205 7405.165228 7475.064557 7190.812152 7186.245155
Baclofen 491205.0964 524736.8461 521662.203 5216059.566 486616.2115 535506.7617 5117794.151 5047919.554 4723789.903 4960641.745 5394009.532 5065257.34 837791.535 732130.4464 759854.9708 751491.9253 732575.5185 733127.087 206516.9384 190164.0329 201597.8777 198950.3801 217367.3946 208684.9846
Isohomovanillic acid 12137.16293 16683.87179 13203.194 19511.50409 12000.63989 12605.37618 8666.938356 9115.424072 8361.429489 8380.752818 10241.4931 11262.10341 2882.690021 1642.319282 2123.542886 1681.963384 1904.68058 1485.077371 1164.21091 500.0865042 1358.275753 2001.268096 1664.264866 520.5798445
Raltitrexed 41632.2591 38892.15377 38050.34936 37028.50759 37377.19737 37396.75916 20109.95572 21896.27338 19706.50217 16095.6409 16670.30202 14546.75896 376.5563319 1880.832989 799.3750286 525.1913657 672.2646329 41.67697949 899.816516 712.6234413 10.13206345 361.6158765 777.5053757 163.3506066
Piperolactam A 610291.1054 615823.2014 618123.902 624551.0151 612372.7885 654510.5052 1024911.177 1060325.117 1066460.755 1083793.544 1123609.612 1054922.36 208183.3099 215126.152 217697.8141 216925.9812 218213.6124 208512.0608 96674.32182 98814.55141 93473.11308 103260.9787 91879.46867 101004.9793
2'-O-Methylisoliquiritigenin 6703.571615 5104.064756 2620.735619 6443.957879 5265.988145 5832.457844 3105.481036 2283.340081 2609.646553 869.4465098 3956.499894 1055.740872 5383.774869 8925.382311 4804.343072 6476.495255 7831.491113 6895.369153 11476.66836 10858.80865 11703.89126 10906.82599 12034.13018 11628.51727
2,4,5-Trihydroxytoluene 189437.321 82048.45674 117739.1796 46384.99064 195563.142 30630.37188 114280.6736 212384.3771 103067.8207 168186.1192 46708.33616 106135.2299 232134.0553 255484.029 251382.9973 243474.075 231214.7663 163865.9059 308250.1307 209133.2649 368661.7646 142712.4701 350940.7384 98396.2003
13-Docosenamide 1538.432182 2146.657798 2558.534155 1910.634958 2102.890892 1351.591649 1717.187095 2049.904362 2782.550707 2241.160849 2291.699839 1404.070186 939.9179516 164.596828 1395.263468 3647.685256 3248.54655 973.5260707 2052.315048 2160.637616 1133.84085 982.915004 1561.372309 2080.64201
Oleic acid 10679.40351 11502.39166 11748.79795 11854.38884 11843.37962 11181.87464 6584.563997 6481.816723 6619.620631 6827.332393 9134.98565 6882.322122 6221.805933 6046.279617 6506.861062 6431.315466 6012.908688 5964.802871 4595.368037 4584.803886 4420.540776 4483.962901 4149.451008 5353.468702
Methyl stearate 4099.427151 4444.74282 2353.984435 3751.791761 2633.858568 2971.934581 3691.056351 4134.191734 4247.29692 4064.212908 3642.792801 2416.474466 4133.66096 1345.816143 4583.03757 3827.97083 3553.104194 3256.673094 3254.310214 619.4801063 3020.429739 3971.729433 3026.56151 3820.437889
Triethylenetetramine 564517.8225 591827.7091 621439.8382 575863.5532 585311.21 460216.1097 604397.5469 602929.9993 578421.0052 582718.6063 556048.0195 557792.8467 23117.71126 157201.9035 540666.9564 259450.1108 210956.2243 140931.9483 540274.5001 588297.2615 725735.9212 605031.381 307995.2004 194111.5394
Nicosulfuron 117324.6436 112917.8574 126853.3438 123916.3393 115911.2844 112579.7062 130621.2445 138506.5269 124883.7924 126137.359 150297.7867 135770.7669 5805.439164 13137.67207 18637.93623 5673.465853 2146.681764 9494.475031 3876.147291 9588.756533 6555.144739 10808.39833 2957.918741 2961.849788
Hypotaurocyamine 36343.16044 36353.09168 165.9980936 37874.27642 36257.83252 199.7308973 189.248318 40348.46546 120.4484652 39518.0749 42083.26394 40467.49725 10421.23297 4273.988523 7392.58069 8143.647255 6243.363231 6181.025755 25803.83469 24383.65045 25248.87464 25033.47982 25050.66232 25234.77227
Hexyl heptanoate 9330.884344 11603.67144 10324.25577 11977.85267 9941.129487 17501.57541 13824.00568 13965.41178 12319.48327 12584.33987 12975.66934 8397.780057 787.4320739 1179.902764 323.3155168 1317.842542 363.3248455 516.4523829 1199.473517 144.5227 320.9885802 579.1772508 96.14121877 296.7033587
Farnesylacetone 38281.67244 19007.7809 38816.03603 20741.44782 19682.63375 33102.08882 25168.55005 33386.43443 31810.98769 36425.45408 13830.01375 24775.0904 30822.26985 42233.11828 29736.416 30517.46252 49714.20012 33694.71239 38942.03715 19912.3125 33747.20528 54589.41316 23159.77552 37299.44332
Naltriben 12342.81557 11881.75914 10336.26551 9282.998431 11956.64057 9757.361966 2851.915642 3912.883074 4372.776379 3787.275018 5326.107793 722.2772999 22305.74053 24514.84139 25401.53653 23485.77677 21435.7352 19158.1325 23201.58536 20375.07265 23192.85315 20822.87288 21631.19289 23340.74704
Naltrindole 4170.640871 5174.313641 5465.405614 6330.828506 5970.631926 5197.09671 5604.801797 4772.960288 5257.302252 4948.829226 6029.364939 4697.590386 52.35417343 187.0442708 383.6874737 133.6895104 122.5252154 201.1975963 13.24068832 355.7061955 334.5213647 255.7919897 269.075293 17.80659538
Metformin hydrochloride 6050.879918 6473.957585 6853.837682 6826.518299 6433.472774 6313.225635 10805.93949 8880.108776 9001.117284 9968.926277 10102.80116 8836.494457 4337.941291 4265.376752 4233.508025 3954.689855 3821.874506 3881.485747 4272.314964 3710.334465 3950.29721 3681.966469 3353.213773 4008.716891
S-(1,2-Dicarboxyethyl)glutathione 78216.03368 81946.07117 84048.53649 83220.66864 77063.58329 79046.49609 69808.32788 70546.94962 65295.12289 68227.12285 76059.18089 71235.16734 18721.76199 22611.30851 15290.85565 18938.20946 18822.29472 19688.70458 9213.063124 6015.314034 9364.213693 10847.88066 8488.961966 4014.496593
5-{[2-(Morpholin-4-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine 3167.847023 3595.900848 1041.511107 3482.865892 3924.711118 3130.403891 1044.726252 288.7877251 949.5106884 361.8913708 1024.315822 1046.155937 2434.527891 2733.825719 2879.958249 1866.880094 3071.092279 1390.260903 761.2193311 574.5683135 1303.436887 1085.420606 773.0307841 964.6989767
12,13-dihydroxyfumitremorgin C 42332.33166 41345.19612 39546.77105 40099.53063 40309.65234 43545.40844 22982.27546 20103.48901 13521.82559 22745.26921 21186.85923 23998.96456 380.9092692 1435.777107 1542.506804 676.7552749 1982.492763 2623.521977 2504.001365 3134.050565 2429.626193 2948.632864 2973.445687 3154.403227
Zileuton 129318.2302 134847.7688 146271.8613 147704.7495 135510.871 141262.6934 26629.89232 26753.10022 26066.23835 27054.07465 26895.64707 24021.62318 69.95130676 19239.21165 124.5900501 14569.38916 140.7840292 51.4442674 5635.218441 114.766372 5587.702824 6395.558857 12.88861263 5760.255133
Guancydine 39.36854104 107.8286527 146.7465125 108.1824389 91.89565284 64.1875107 41.93612118 156.4047008 203.262416 98.84963189 109.7615817 108.7868028 406.4194263 229.1516853 876.8170035 658.1481075 835.7340283 1178.283387 1753.160226 1905.828892 2391.824785 1931.815369 1141.693195 1287.185097
Lupeoside 12152.11496 10233.91572 9380.805156 6213.093195 10816.85156 10743.52315 8013.849476 11597.75638 12122.25817 9454.21714 11556.24392 10830.4142 22994.09998 4089.486643 5155.695551 8516.350221 10095.44151 10970.3373 14346.18654 11319.86812 12623.79657 9458.20345 14382.89506 6802.590667
1-O-Hexadecyl-2-O-methyl-rac-glycerol 4240.24758 3804.698435 4093.031517 4060.353025 2518.868486 3546.960816 3778.631998 3736.832732 4163.079808 4300.978202 2845.283562 5195.798702 2201.659409 3971.011198 3491.871473 3155.945086 6165.596795 3254.650861 3804.728545 2665.725289 2753.520205 3363.919631 2202.808829 2740.133876
9(S)-HpOTrE 767.0343081 1184.397716 1663.491803 565.2960577 1121.975539 997.5863167 3264.268144 1830.955232 1349.896632 1802.964576 1676.270129 1550.180732 60401.05003 62987.39222 54438.22057 62397.93692 63640.85983 61107.28485 89288.56655 55188.44127 89221.51002 56383.15602 53848.88731 57662.29469
Thiodiglycol 615541.8612 602539.879 598229.5659 628499.7992 602389.5042 606870.1529 779085.9962 817735.1235 776873.0986 787533.0078 794233.6849 779738.3721 950.4206135 2397.899284 1411.273912 1716.849785 2297.233593 2195.733261 14060.34386 1173.73366 828.6894746 1875.26457 531.3782005 410.8628315
Diethanolamine 185117.2085 197879.961 195400.3003 195975.5913 185919.3017 192194.1973 135799.5534 142218.2887 130467.9037 138340.3493 136169.6915 134801.7863 55932.28172 55339.4898 59294.21606 60616.57159 54021.79289 56737.85221 59733.50851 65926.72661 58719.28744 67359.45889 55498.92368 65145.91104
1,5-Pentanediol 14572.29947 8438.205822 11564.37356 7649.335695 11395.83734 12816.342 5598.264367 11077.06315 2957.933113 10289.81141 10491.45019 7626.880463 1071.006012 889.1043547 1326.348619 1826.406376 931.7751647 1274.154535 1961.041695 1644.595067 2661.455966 1878.885594 2243.332051 2149.156232
MG(18:1/0:0/0:0) 133248.5436 140604.0472 144408.8665 146365.4539 136923.3406 143009.6324 80083.39588 77746.52025 75872.86267 78980.98489 83310.89946 79704.6178 70978.24284 66880.50311 71482.46097 73538.07824 66038.28865 69768.76011 50330.73865 48299.0456 49816.51172 47794.87359 45624.14545 48680.8362
Pentoxazone 496704.9731 520776.714 515255.2756 513085.3542 508379.3153 502020.5334 610474.3682 559189.3488 593639.1138 599666.311 225696.2011 584005.0061 2408.707152 5235.876857 12653.97793 19499.3284 3374.406505 13872.42328 1608.811397 304.575038 12906.74567 220.8957143 946.2908312 789.8781433
Glaucolide A 7504.25001 9441.459719 9700.582312 11374.42337 7721.744343 8135.917429 8176.881504 6925.260643 8270.272394 6771.685271 6899.330702 307.3476648 5690.36274 2971.906084 2592.339765 1738.819723 5392.86561 1220.21196 2844.967607 2897.994699 6171.668529 3218.292876 4814.649352 2440.826796
Globotriose 1006.749131 2192.487961 2105.704176 2118.821711 2175.400899 2084.974332 5052.822753 5312.753176 4947.976099 4667.439586 4552.297911 4061.803764 1091.952863 912.7074217 1187.380842 1067.696668 568.067728 1194.132883 1054.833348 1111.854164 712.1323644 662.6047221 984.8206816 821.6534264
Sparfloxacin 11757.12841 11706.43938 10784.94884 12540.63541 10282.55219 10663.82633 4325.885542 4050.242469 4326.425477 4321.020352 5081.442872 5520.97832 8199.489955 8188.614823 7491.734701 8279.286391 8297.684443 8524.253556 656.1264699 87.23234839 616.3866063 474.4247489 1419.691621 452.0043579
Zopolrestat 5855.445732 5881.210554 6062.476419 6767.095407 6682.493802 7006.990613 5579.226659 5490.997619 6057.412578 5808.638895 6773.093501 6503.631726 25.19206351 51.71771555 96.70110566 227.6998847 123.3337055 209.490181 42.21635458 86.59797483 120.9786812 35.48090963 234.6973574 1354.734746
Laminin Fragment (929-933) 4105.335434 4113.648744 2224.711963 6113.258257 3731.368205 3435.217287 2868.564524 903.4713658 4877.978826 2124.319078 3747.417543 2463.511845 28449.62787 28847.7655 31435.253 26612.2131 25533.65777 26943.2625 40999.53338 39733.17669 36910.73567 37689.58496 37848.96215 40127.15632
Heudelottin C 479352.0889 1298428.196 499520.457 468026.9562 461666.1004 459398.0119 391607.5701 408300.6819 369553.3959 403304.9705 836041.4452 360535.9005 7049542.972 7023261.331 6399333.906 7230910.109 7095952.867 6740843.92 9986757.96 9523632.544 66153.97903 9498701.406 9844023.353 10070285.37
Einecs 234-275-5 58.51127168 94.18902372 86.33945715 28.54204543 33.18016995 60.65179861 124.1585778 1971.868721 201.5789518 144.6733379 389.0672824 1207.504804 39935.29335 28203.48224 23507.59591 29966.71117 28524.15004 26576.66931 27959.52595 28028.32351 23461.09706 24337.39066 23691.21018 23778.20558
Macrocin 3229.529524 2354.406066 2917.553481 2120.686762 3921.149795 2412.653019 4742.005475 3117.64767 5311.945132 4618.381748 3954.837549 4800.29548 13766.93588 20529.61722 13488.06895 17440.91598 49051.30882 47272.61306 9436.506363 9334.739026 8395.110648 8076.388157 8963.920523 6390.296088
(E)-Dimethomorph 2498.251247 185942.778 175449.6644 183385.1258 176349.444 188245.1979 105660.1383 105165.7263 108241.612 103640.5739 114092.6268 114320.4767 20330.3444 19767.69495 19604.61315 19174.49042 27901.89973 18490.01268 8876.850178 10251.30521 2910.659081 482.6093819 9689.583225 12484.08928
2-O-p-Coumaroyl-D-glucose 2307.545705 2031.378164 3188.2071 1864.197413 9.164273571 2194.937488 16.29204127 3200.42186 2544.835465 2349.565412 24.82157205 2435.349032 12033.23754 12974.06181 14441.66272 15483.8191 11288.41842 12030.42971 98222.46737 99092.0429 98706.34689 103971.1479 98869.04572 119514.2378
5,7-Dimethoxyflavone 30733.97187 31434.11892 29286.32026 30414.66453 29022.44509 29979.1431 27148.31137 28331.45476 27086.70556 28221.87747 28230.94215 27461.7461 1375.148002 114.1964253 1815.14039 1783.988153 1494.222748 920.8194464 728.2720161 371.9755738 449.2066372 707.2878534 81.43317805 489.9443094
4-(Bis(benzo[d][1,3]dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylic-acid-4-nitrophenyl-ester 933.8543362 2358.350528 2571.946706 2480.524271 2538.04132 2066.611719 7525.175232 7675.200293 8629.859371 6610.578471 7616.574971 7723.842901 40.38672974 55.07309991 295.7673333 36.06723154 63.49614994 594.1798403 362.047621 9.070811949 20.19340666 22.4610973 511.762518 518.0070888
Ganoderic acid Mi 283.5584881 10.07414637 19.91127314 184.001487 21.92604076 952.8201123 32.00021469 50.37059859 48.59339496 50.81540893 1037.711263 860.1859997 29587.91927 27626.09349 2738.843357 27598.15928 24558.78078 26516.08814 60118.47316 31325.04404 34248.70954 31004.72899 56196.82567 63960.79005
Ganoderic acid Mj 85.86095579 1873.901514 20.53816903 1877.091887 1377.06184 1727.676184 65.32333947 92.42103217 736.9657926 1540.978947 1405.921939 416.1357925 40657.8709 72219.12995 63407.28347 70408.49446 99997.01339 61071.56212 56691.64149 55469.15912 54819.57526 52474.8086 54785.10836 55417.34549
6-Methyl-5-hepten-2-one 156082.9995 160750.3912 148386.7899 137377.2739 146822.909 140995.8419 170502.1794 151755.9448 156387.9518 155192.1639 125312.8108 152200.86 134394.6695 121682.5849 122631.1824 114956.8407 137606.8576 125337.191 120288.4975 119072.34 131159.188 120644.0668 109188.6979 147460.4596
Pyridine 129780.0467 138708.7518 124776.1086 130261.201 115538.6777 128571.2439 128955.9802 141520.2247 114238.7609 117568.7752 124877.6018 311326.7843 164500.7653 150049.5269 158629.9876 148984.1052 151090.357 142579.4492 161394.8676 154204.8701 151047.8311 160470.8506 162133.6567 148480.2916
Methyl decanoate 266.3656865 528.2558142 400.7093137 301.7742818 471.2125176 511.8588725 509.7065244 402.6326761 849.7289592 639.4948189 935.0281597 752.3289847 957.6563256 709.6107641 905.8250119 625.4318655 458.8327065 1166.941523 730.6675469 664.0530061 866.9112843 553.3522158 509.7521815 319.9714551
Isopropyl tetradecanoate 38578.67711 44822.5388 45712.42462 46926.1304 49322.18475 44613.65871 42996.63029 36717.31749 47253.30505 30010.85346 28316.19353 48688.5603 36504.75259 48405.88109 17500.36695 34747.04413 50392.86522 48600.31212 33318.04816 44391.38304 39630.97454 43702.66958 41755.62521 37421.55641
Carnosifloside I 3109.648614 3005.395716 205.038028 2465.351785 3357.621035 2267.832167 2067.396734 2512.832398 2125.220486 1556.537855 2419.400651 17.81229383 63962.04086 67609.47646 50331.64218 56672.79203 55926.39581 54485.0411 54227.43316 72472.65952 75145.23952 65060.24166 64886.35491 72318.98498
CID 3034761 1866.85237 1725.546576 1751.116141 1794.009338 1915.2976 1780.04083 1371.822101 1412.244754 1607.322824 1199.818912 2126.190614 1687.608089 2955.617199 3527.435843 5124.44538 3850.507553 621.9325965 1784.886874 900.1309961 3251.125336 3675.826094 2634.185853 3641.728803 1895.771302
Pregnanetriol 76164.4544 78083.41263 89934.76088 92501.18247 86126.45193 88513.38174 72915.94908 70685.82199 67888.69263 66766.45149 71526.98036 70017.73347 44104.55844 41686.0237 51498.32041 42395.38152 42502.19012 39952.12475 34273.71456 31672.97202 34505.6368 32792.21416 32016.45268 35618.22979
Nicotinamide mononucleotide 579.1658382 944.7131174 1412.789235 298.8132974 290.4245224 631.5492299 7388.70338 6291.433955 6202.388296 792.9863108 797.6438322 6713.285739 85891.8763 95535.35783 91363.07223 90992.14181 102248.4052 95638.72011 97198.36197 100756.1034 95554.31322 108758.9912 94991.54895 110063.7713
Hydroxydihydrosterigmatocystin 17497.08913 15586.50905 16465.93696 18583.58251 17365.52764 18799.75828 11535.02882 12045.83884 11295.01133 14491.95215 10464.71352 10888.07179 186280.3538 205389.5699 193151.5317 207160.4963 184501.9214 181944.0116 286752.2174 268268.7554 296587.8481 264539.1343 261481.2985 263637.1746
Camellianin A 44319.41831 40766.86561 40816.22242 44673.75443 39119.51253 44321.15303 33373.60205 38718.93961 29465.42235 37597.42709 33821.57928 36702.58692 9467.977806 5328.868243 1388.656393 9369.900275 10331.93401 3363.187901 2200.365474 517.3464359 511.2184583 1189.445294 446.8944623 959.1843883
Tachioside 7727.822012 9683.639783 8193.71649 10506.79568 8683.831117 12508.5797 14106.93679 13390.59069 13043.44296 13432.00253 16352.02432 11162.52938 2745.674336 1898.195763 5182.397371 3990.196651 1816.81024 3174.911231 4031.246484 1341.819329 2524.3652 3449.704159 2219.41639 3184.351154
Mauritianin 113604.0098 115310.7166 133625.7463 115361.8151 180734.2809 110970.3062 94603.23263 90931.86924 84894.54408 88931.64879 93037.17847 89929.74118 24369.41528 25165.29021 13433.63937 21779.2615 24503.30736 37170.49825 11853.05023 4907.660772 1749.392049 7057.083087 10841.044 4574.22979
1-Butylamine 16861.65947 16608.21456 18041.60999 17954.74726 16151.40852 14951.80828 16848.82518 18510.16388 16036.83057 18218.59789 17598.18453 18192.52323 50110.96717 56144.77096 51044.65752 53143.12779 45206.80563 51535.59444 32625.64101 32610.96936 32928.88366 31993.8457 28434.04503 32281.79761
Dibutyl sebacate 1612.383079 1315.726203 1028.317531 1398.942607 728.4264161 905.1957754 1257.875927 1298.592199 1857.125626 2833.313095 518.8936841 1492.314022 1180.132982 1152.938268 2022.110024 920.6343141 1576.05362 1272.83484 2218.858622 3012.919528 2805.115718 1596.145639 1582.571337 3046.127639
Cys-Tyr 58197.63805 53072.14826 59943.47552 60118.21142 51960.26778 61587.61532 56292.02132 54900.08698 52019.10545 57641.90223 59939.3811 59526.92116 24962.20682 17921.0319 6777.499648 31647.82752 24215.63885 25690.80409 3754.020437 2373.205491 2515.637564 4262.835983 294.006374 1269.68531
Lumichrome 176101.0686 94431.17122 318880.7594 169763.0449 116596.798 90293.91843 167120.7994 184135.6136 369632.4073 54085.9489 47339.07934 175288.7682 18565.85818 21.08671497 40100.72143 97.86438475 29561.10422 52.71714018 24752.07748 110.1653513 286.9559289 54.74464109 31902.5499 37313.95429
G418 Disulfate 63549.49905 48885.03669 60633.78265 52875.65139 53959.25582 72498.24048 61080.10495 60921.54057 52592.68013 47018.5104 59273.86838 64869.10064 550.906093 83.19273884 203.9345942 69.57308936 5954.356561 139.1463614 3500.094826 2852.315514 5064.591247 2819.038126 3873.476148 3610.126692
Cytochalasin Ppho 7220.635055 5315.005887 4876.417859 5894.308718 5560.933641 4496.616086 13073.84804 14324.51015 15448.90647 14726.01574 15170.72292 14305.32166 17233.08669 17989.9232 13099.68146 15575.86223 16788.71597 16865.2251 11092.15496 9117.146451 11532.77022 10863.20561 10856.0152 11176.95246
Phenol 17076.98857 15393.65886 18114.8717 16918.38729 17915.35569 14769.98837 23550.50496 23088.29819 22330.21424 24624.99236 23890.08102 23601.81163 22090.08459 24027.50392 25762.52191 18745.36544 21068.60546 26829.39047 7359.161791 9720.647408 13581.67568 10701.318 8545.351795 11301.78225
1,3,5-Trihydroxybenzene 12806.5775 12371.08033 14519.0911 12694.43668 12332.36292 16105.11348 70839.67605 73523.93242 60719.70403 71014.30258 68886.43184 71133.15761 27900.74423 34248.93415 28972.56032 31507.9889 30609.88931 30310.0634 3828.290287 2214.222542 2767.535623 799.8862302 2588.984166 1440.625088
1,3-Benzenediol 11889.0612 12567.16159 12267.94581 12219.98964 11911.52718 11306.82233 11779.52648 11986.99757 11250.31237 11905.56007 11804.48818 11040.27346 11060.57951 15098.66619 10954.12473 11365.70731 13679.75479 10628.15445 4948.323339 4896.796198 5237.771702 4890.374912 5319.112846 5157.201219
m-Cresol 451.2779718 137.9405538 257.3726619 374.1360967 101.4229988 354.6673209 269.0730164 210.2659797 408.6715065 261.7307675 242.4131218 81.63019374 7946.20826 8086.616538 7370.981382 7693.490049 7362.920286 7427.048337 22801.38661 20310.80455 21061.40055 20968.84769 20506.73613 20450.64082
Methyl isobutyl ketone 12328.6884 13932.68609 15187.67896 14936.27661 17842.5457 14184.79949 15551.51491 14817.76289 13054.70759 13160.27004 16628.17728 20476.42997 15466.49148 15949.3182 20894.95305 15268.09671 12085.8989 23218.64418 12592.91999 14368.94103 18401.49016 15622.05729 14578.53732 19701.08302
3,4-Dihydroxyhydrocinnamic acid 23848.39421 23331.19746 23361.56558 23000.79277 21851.24715 21084.67754 23783.51263 24954.04805 22816.47929 24883.39207 26464.5848 23710.91972 50575.3304 49753.58441 50468.94125 50172.23528 45806.37907 50761.24337 10767.05531 8346.845669 13363.75263 13208.54068 10576.46451 6223.031004
Acetylisoniazid 5484.005076 5796.124391 6075.922413 6282.130656 5951.571785 6023.054119 2574.044266 3191.07279 2615.631478 2373.791287 2835.659734 2847.37228 1427.552356 2126.80476 1137.992279 2292.46124 1827.234415 958.7554085 83.84160641 268.7907016 266.3496358 237.6174776 177.6012053 239.3563609
Zafirlukast 51897.17506 53476.94198 51135.67133 57314.64602 53443.24534 50540.34446 179242.293 218060.3227 180426.6621 177029.8274 198389.3842 193259.9429 4195.674214 1955.514935 58.45447872 718.25181 2727.433009 557.8117543 452.5085253 142.3649733 436.815454 3643.723616 3459.05673 433.7357085
4-Hydroxycoumarin 134786.3965 91875.8441 128171.7268 186902.4591 152011.5408 149269.6179 374832.3872 385434.6064 185653.7565 170294.1188 11092.52734 1021656.439 563157.1476 614645.8589 550009.2015 585034.9566 538216.0368 543584.4792 1123734.197 1097724.052 997863.1178 980584.3536 993750.3382 1101704.632
Tebuconazole 9426.911481 9138.423968 9350.068914 9350.828249 8640.496582 9574.282438 6704.653901 6176.899247 6361.469044 6223.622631 7717.338892 6344.948564 183.3015315 769.1650815 406.4587801 473.3986421 715.481021 361.4164428 371.6275834 323.977506 212.5150684 509.9130904 107.9931567 241.727562
Imidazolepropionic acid 68795.47822 70156.72679 65771.79793 72714.22875 68747.16138 66336.77886 68345.99661 95107.65777 87916.08862 93173.54967 139351.3913 68423.0971 124667.9975 102758.2106 125106.2946 100719.5139 121241.0063 92492.25922 10327.30333 15321.80843 15038.50858 18125.94405 17280.06873 10265.06075
Garcinone D 20130.98457 31347.54845 29746.74749 36484.04097 33578.79374 45684.14299 11636.08196 12361.12061 13795.43891 9728.959338 9762.585721 15866.78134 3733.113304 6400.60759 4371.195335 4253.134653 3358.44668 3958.85281 1315.618872 1266.783404 1705.444657 2193.31059 1530.784532 2116.75631
Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 462.8739657 96.6772363 97.67425614 621.9528336 386.6695048 381.120124 825.9326611 93.23942571 776.6279503 903.4559794 837.2702146 957.6310657 23184.0407 24552.05819 22607.03283 24852.69855 25002.62708 24374.82972 2480.754798 38.62672074 2776.39819 2571.447087 44.69447694 78.8867806
2-Aminoethyl dihydrogen phosphate 5595955.984 5517703.188 5322249.25 5678348.11 5316029.169 5537433.309 4878019.174 5152245.385 4976692.611 5075388.648 4815297.527 4875041.35 2170832.748 2309235.814 2130962.391 2153892.456 2121427.011 2062973.924 1822893.324 1744507.9 1880878.621 1795217.595 1859091.825 1796257.647
3-Methyl-2-butenal 1637.678546 562.746804 692.5900683 506.6784886 1338.719022 542.4798266 390.9078832 160.0933583 932.3327683 1323.553574 1241.659416 222.846373 13575.56261 16891.11253 13410.00976 13137.33441 13075.21295 14246.43034 21386.70272 21961.70811 22313.89575 21529.25333 21527.71791 21357.64546
3-Methyl-1-butylamine 78.88175113 3248.624876 165.5547793 72.63920075 126.4042925 3543.212644 31.84342239 156.0224399 135.0197551 122.6302309 202.4803507 233.7430047 91174.22014 84033.8312 84657.44842 85464.94642 86650.91112 83192.55003 23758.50737 22581.72437 25377.3928 22029.69238 23111.19418 22789.95904
Taurine 825950.2646 816250.6979 798812.1372 840278.7665 792661.357 823545.1301 719819.819 764004.0169 733607.2484 757480.3311 716243.2575 728326.044 319995.7437 339268.2235 315724.5078 320487.3338 313416.6232 304043.1207 270005.9683 258242.113 278448.4133 264981.8195 272272.0031 264825.1237
Chloromethyl methyl ether 161939.0434 158242.7193 177364.4645 157466.5708 174841.3106 160700.2502 170646.134 160079.0361 164218.9256 162537.225 160166.2549 158016.0153 162203.0942 162601.6376 161366.0497 176711.9931 153037.7421 165076.0902 165635.8512 165956.1542 164739.5598 176065.2689 168450.1985 178218.9242
1,2-Dichloroethane 3927.033 23420.21154 5217.989151 2793.047792 7399.502424 23594.71692 22030.58036 24843.09423 24298.15297 8474.419626 23405.27517 25707.26158 23222.04452 22490.18633 21270.02408 21141.99743 14975.44032 20858.68314 20745.896 20547.24553 21184.739 20583.03855 14660.89126 20794.81678
4-Bromo-alpha-((1H-purin-6-ylthio)methyl)benzenemethanol 3520.476904 6187.016194 12899.49756 11410.90092 9784.440481 13453.88988 2406.940019 1849.097469 2640.69504 2808.326741 2328.01791 5623.610422 1540.349295 606.6080522 2821.559505 47.05729242 2583.560245 1298.644326 2479.559771 3307.378328 1702.517978 3946.646125 2740.452765 1805.929145
Sofosbuvir 53286.63466 79023.18155 14134.21111 62766.95614 10480.39155 38977.31598 136603.1978 129442.2788 115925.1655 129131.5232 151280.4823 136214.6462 170422.326 157656.1798 161571.9411 173608.4123 149106.235 158044.1773 83970.51761 74386.66361 82532.48989 80590.7847 77754.82559 85943.96353
Tamsulosin 127.1118676 412.813021 246.948537 429.4611721 405.7600748 873.2367409 435.7262418 263.9704757 236.442086 178.6810999 64.06656343 278.9507543 15439.59316 13154.47456 4832.096795 13739.82085 13461.1646 13723.6236 76180.97706 74505.32795 72918.83929 71479.20944 73500.4907 81832.37656
(2R,3R,6R)-2,3-dihydroxy-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid 1687.708803 1276.592009 1387.927885 2945.019869 1540.035209 1870.926019 2203.463613 1795.575346 3123.525687 2414.925087 1478.75992 2309.342609 1536.937758 1854.17535 2134.216046 2673.862245 2762.920677 2962.762817 2989.843241 3953.344283 3928.265065 3608.123855 3992.911809 3559.064161
p-Cresol 28185.62863 32572.62665 33252.8 37265.87649 36071.46566 29542.72518 69064.93542 68930.04779 285.2569227 30743.23873 16999.56337 80528.02546 1589087.393 1546563.745 1549858.488 1549216.536 1678188.684 1658068.836 2854740.398 2710611.769 2845119.366 2569027.369 2627903.328 2439878.917
Oenanthic ether 933.9012383 395.5503987 1476.910725 550.6780441 433.9596383 896.1038044 515.2491373 490.6221207 814.0537907 973.8235131 300.962016 516.0238655 30137.7862 30217.66744 30152.26727 30726.37674 27119.35838 29412.44919 40528.18642 38061.53419 41534.2848 39109.99457 40417.63825 39458.77964
cis-Citral 19306.06977 21448.89391 33161.35179 24528.48408 217491.6665 27477.69283 222377.4414 90446.4803 83271.14255 114272.8107 230997.9419 98326.02246 34930.50033 35261.11366 42188.416 30205.84525 43895.83957 34787.22763 51300.04951 31723.29371 64513.17772 34355.06206 50502.40627 22741.86121
Citronellol 769.7997467 219.6596645 607.6993918 163.2216021 145.9750864 94.76216322 297.525808 25.60664636 161.6538483 145.5389403 176.0246128 479.6442033 13134.91167 10934.5506 11714.07593 12592.94347 10923.61582 12446.86736 35337.91349 33733.06379 37069.85206 34738.79339 35480.84156 35472.16051
12-Hydroxystearic acid 5506.68238 6198.132955 6075.488916 773.5204498 5761.019227 6459.259535 5143.066497 5190.361123 5505.38508 4439.080155 5873.455049 1264.015633 9682.808291 10872.37325 11097.37088 10606.30888 9472.645859 10146.73081 6285.098598 4526.404838 6126.994033 6268.721556 6079.620419 5949.675121
Hydroxytyrosol 238640.979 241099.9534 241623.979 246918.0481 238877.1533 242634.6518 157414.459 158000.3686 147285.338 153399.2447 156420.5621 152365.1166 2785.811574 2339.869262 1845.667253 482.240093 2098.600628 127.7857443 8536.965123 8181.62143 3379.925634 3555.935605 3047.511112 250.6738092
Norbinaltorphimine 29.51092033 193.322906 201.8499433 262.0262444 300.1140068 329.7952437 1001.791962 816.3656487 1000.647269 1999.688083 1819.585964 1876.00394 262.9940922 293.2235547 211.3035138 54.2617898 49.56820226 176.1092966 263.0821496 123.2138724 32.02937465 34.72439121 306.3648399 155.4801032
Ethyl selenac 3916.95001 4657.583372 4749.38861 4333.172022 3384.221118 5616.498673 6640.090949 7027.879834 8906.7587 16503.59051 10589.78725 19286.22481 15625.19306 15379.91817 15177.15832 15299.18722 17799.74003 15842.07494 18887.45264 19377.39411 18607.65678 19142.29574 19217.73339 35095.73558
Risedronic acid 29186.72719 28657.5987 30569.88892 30625.50246 28897.83975 29114.45476 28884.48937 28010.41354 28952.00399 29170.93012 30772.01106 29015.3419 22276.58211 22852.3118 23262.64172 22268.73504 21305.57747 21665.72615 18975.49284 19099.88767 19796.92914 18048.36383 20218.60348 20995.96831
2,5-Dimethoxycinnamic acid 29728.00185 30645.55057 29347.2325 30329.58743 29086.78744 28490.42382 25963.70542 27234.29455 26456.45148 26627.28273 28065.04885 26374.60582 20883.13767 19645.81562 20738.35375 20095.58974 18752.90647 13816.4904 18069.64375 16807.26953 18358.6899 17616.29318 17556.54825 18903.4996
11beta,17alpha,21-Trihydroxypregnenolone 29474.91668 49704.17388 50270.31541 55274.47749 32214.5627 32446.09148 15254.61087 26393.68389 20174.0633 25099.21835 24001.16159 17413.75681 3.77597144 4690.317812 3410.045501 4415.946899 3721.536775 4603.289849 7.55195684 3964.118733 3036.145253 3472.438306 3426.985645 3.484634131
Geranyl acetate 42.65315275 46.87043306 63.48632912 127.7653358 63.47731952 39.33183059 54.0836719 56.73531021 63.45108808 53.44117366 22.18202222 36.00170073 589.1338884 595.3739769 595.3969796 627.7718262 679.9217552 650.3593553 22349.42055 21884.13727 23184.0982 23098.57637 21869.71314 22308.01988
Diethyl malonate 33629.6147 40691.04021 36737.34088 37600.56607 33779.395 36857.04484 42369.57965 46711.93956 22119.53201 47825.30763 44340.27182 46680.7223 1909.789817 1923.931649 1619.841331 2238.247975 5640.165701 2671.349979 7277.911463 7239.410278 7737.779735 7749.901637 7414.742962 6898.238828
Methylacetoacetic acid 265.9196545 5743.253247 5772.900218 5689.181902 4835.766564 4086.339277 123.4004379 433.6989528 164.9177037 190.2489306 156.6153047 5888.029725 71908.48078 1733.708201 68683.15853 72227.00585 64869.76235 66793.15787 13548.3645 29637.83623 14470.46799 30790.37463 19136.45388 21163.11817
Ascomycin 132.5782873 34.24794988 50.31275918 296.7587134 97.62454238 260.1116357 115.4548247 44.84026212 345.2088591 85.79707391 145.2900396 101.3319007 6562.749707 6727.492053 6350.209769 6158.314307 6654.401393 7316.432775 8390.112583 4769.245011 7176.627552 8928.718479 6841.028776 7112.348375
Tacrolimus 1793.145676 1799.32361 246.7433669 56.97014199 2180.785489 241.0851317 1639.070891 67.9112257 1831.93211 2336.617012 16.97790399 2228.074495 31348.03142 36847.32666 30990.11569 38394.52916 32579.03536 32879.41481 34140.20851 32047.34471 33293.45421 32716.6818 32837.79887 36610.15059
3-Hydroxybenzoate 130789.486 119645.1901 130955.5185 127704.6869 127801.4574 125996.982 118384.6647 112321.1328 116152.7629 113995.4224 120780.8743 110509.57 127832.9755 126964.9758 123027.9133 127616.9039 118684.1956 117628.2716 123468.2603 121548.1312 127754.4401 122926.8717 125820.093 128065.0062
ganoderol A 379989.922 383505.5457 409781.2658 402857.9425 417240.7588 413866.2844 382960.4747 402115.8523 405647.1348 409148.8638 428560.1231 434697.0205 382856.5759 352047.3197 362806.8278 351853.0167 348391.1514 348341.1998 348500.4253 327891.0345 338759.4664 329143.1419 338839.4634 347433.8579
Malvidin 2722.21037 2606.202169 1743.07599 2639.424842 1436.870054 2224.273982 59.56391765 149.4382662 149.7317669 129.4142941 54.89532469 246.1452433 5199.778539 6367.795456 4642.720042 5502.02421 6829.004517 6295.611583 2881.431775 2524.083032 2664.235748 2401.369635 2369.399084 2570.445067
3-Dehydrocarnitine 6225.008086 4846.327555 6924.766818 3883.033844 7504.074861 4932.484294 1914.536051 186.7933413 657.6688066 1856.167421 3865.275504 3464.005007 177.7738458 77.83057561 502.8895662 321.0514643 454.0725952 818.3717844 1631.878321 3369.137201 1828.230235 3601.850624 1377.161165 2316.170886
Resmethrin 199279.407 34669.88552 191526.523 191952.386 203469.1764 229843.7858 159306.342 153712.2556 169389.6753 182286.0953 147289.6978 153954.1045 3226470.602 3333466.824 3082334.321 3498543.584 3465831.857 3194358.304 4924724.419 4970123.731 4969761.429 7258725.02 4673371.11 4851067.348
Copalliferol B 39113.39103 41497.83228 44361.27516 40029.91558 41923.4783 37857.13712 120846.1749 118619.4491 120472.517 121497.9783 123519.5613 114450.6148 1882.737508 1198.406695 1042.302323 1846.739348 828.6529164 2212.624914 201.024989 348.8925598 475.3958108 420.8878204 191.60408 239.487099
Famciclovir 4700.933049 3797.946622 4936.245316 3009.952214 3331.38272 5150.358939 4416.309778 2991.605051 4126.315115 4205.249603 4201.678139 5370.637461 1127838.184 888891.0703 894853.542 907370.9252 857964.6678 870248.866 1896660.849 1763356.673 1844406.203 1802203.991 1841625.862 1819732.024
Rehmaionoside A 11445.12897 11726.05488 11418.25831 11938.98179 11206.60295 11479.96804 19953.87802 17465.94738 16747.92383 18374.91438 19354.3969 18826.90808 780.486797 441.9187875 120.9556113 107.6869786 638.7189654 143.3038873 656.6210231 141.8103271 779.4973913 36.17510042 600.0128389 212.1628142
Trospium chloride 4379.938484 5266.252712 4380.016068 5372.885722 4221.239859 4917.952874 4836.218235 5018.021347 5054.17977 5120.886545 5633.216531 5901.315789 250.3050427 361.8144114 870.4693006 640.1131177 794.4481848 815.2610066 384.6129952 476.9476893 291.784591 409.412964 400.8149843 49.2093015
Carpropamid 11198.07363 10058.9763 10282.11573 11244.4384 12135.56245 11088.43007 16263.42796 16984.83242 21136.29626 20407.97361 22893.85811 22688.51973 28620.91903 24647.95142 23713.04357 23933.51347 22886.84525 22507.70607 10880.42745 10180.23054 11040.32791 10660.77956 11160.84404 10420.08452
Gln-His 206481.0284 253154.6981 204099.3961 220076.4094 214271.6378 210069.8805 175652.078 185997.8603 157441.6788 158259.6247 164331.3954 156965.8032 26197.48416 24805.25541 48491.1787 49935.16033 21014.58596 22816.87463 1857.742711 29050.62238 36383.55515 24287.59006 24712.14035 28768.04044
Cinnamaldehyde 120687.275 121999.6427 121422.4511 123939.5664 121119.1895 120012.2841 116759.7845 113558.4459 111648.3137 111435.3892 116879.7325 113576.6511 194.6629517 767.6175791 377.9579507 171.4243568 87.22846557 388.4835948 63.65232348 92.86921189 1715.845128 703.1462354 2469.775601 515.453644
Octopamine 246312.5213 259344.0871 191593.2267 275556.7047 271876.5305 225910.2655 427371.3655 353519.4877 263640.9179 290589.1132 421406.7159 353143.8754 165900.7797 130394.132 132989.315 125976.1988 121635.5436 112766.0319 1605.822524 10838.70692 1551.923641 4101.413722 28397.52688 11537.06697
4-Methoxyphenylacetic acid 10230.17636 9163.494168 10144.68116 10564.97444 8933.218825 9869.656858 5942.962526 6338.015405 5714.404102 5950.612019 5838.197491 5940.293719 6871.933613 6732.735829 4912.024932 6277.430044 6197.941726 5917.621564 2461.426301 1866.666416 3398.52279 2324.930743 1490.197414 1294.226393
Ceftiofur hydrochloride 93.81452017 193.8084127 170.9771213 169.9857152 145.5075466 218.5537033 1578.716468 1685.87684 2194.00214 2084.673861 2191.849995 2505.472085 28.06531309 34.87989431 45.79379928 27.69886162 46.30687026 14.36239604 3.590586384 19.63834296 24.52504162 3.590597245 35.54629218 89.05012097
Tetrazepam 48060.40533 57490.49909 57554.186 61635.15892 55947.03192 56323.48219 67323.56017 61894.82991 63776.31859 67358.73628 58393.55757 68356.82788 5015.221393 184.1782232 1865.828456 168.594706 425.5021795 345.2183094 1186.965075 751.9909333 79.76173203 2299.24374 186.8949248 114.0857912
1-(2-(4-Morpholinyl)ethyl)-3-(1-naphthoyl) indole 1997.864045 3388.645416 4191.47377 2329.118113 20.54285712 2531.110754 2270.203921 2579.634654 2668.340992 2142.253077 3341.61177 1724.481069 27919.18645 26889.47243 32083.65108 30964.4623 28107.50669 29608.69683 29309.23562 4782.870464 32978.26359 23162.79273 25957.27298 5798.709362
DL-|A-Hydroxybutyryl coenzyme A lithium salt 34403.47669 32604.84552 34845.67522 33268.04272 35233.32778 22737.80463 31281.81806 27977.58383 28270.44236 22228.7798 24770.83828 27193.76921 1130.431387 442.5787449 836.5761943 443.2149112 884.736939 1381.403197 1624.985831 1986.227003 897.4050528 1933.842351 2160.413137 1393.653973
1,4-Dibenzylpiperazine 1701.104206 1770.590275 1503.354953 1571.972879 1823.588086 1724.179121 1334.251343 670.6620926 1259.323368 836.7505563 373.0987921 697.1608106 8785.473985 9055.673663 9151.343164 9494.802815 8536.66712 8536.108748 33347.69117 30824.95146 33326.42425 32301.01205 33153.97373 34629.38872
2-Amino-3-(4-(4-hydroxyphenoxy)phenyl)propanoic acid 50139.73061 52734.69664 53677.35924 53714.42553 51021.10977 51880.31848 25246.18837 26545.043 22966.56983 21658.81391 26614.20186 24975.56202 6947.967193 8724.620137 4853.413146 5650.192672 3566.742235 6000.922919 486.293804 934.2375891 1972.458904 1147.649491 269.6863196 1246.789336
3-Chloro-1H-pyrazol-4-amine 3010.135711 1880.591723 1976.572215 1250.775561 2120.510007 1970.934848 1922.645499 1672.943867 2871.546622 2323.788458 3303.309494 3092.164913 2619.105955 2809.808062 2530.456374 2703.481515 2437.735278 2623.705853 2404.849605 2489.577843 2400.245173 2478.971683 2279.273703 2641.281525
D-Lactic acid 12274.80183 10513.74364 15816.16425 11658.56338 11239.46588 11171.85418 56922.77053 74745.42546 51243.99443 58874.85194 56488.71005 57277.34131 24094.32336 27468.36734 25442.35063 32849.52677 26924.65702 25075.6971 2342.221273 1991.145157 1434.495133 2079.369446 2885.160895 4629.624129
2',3',5'-triacetyl-5-Azacytidine 29.39951379 13.0468346 80.99897127 114.681375 121.1424982 52.68881504 404.6821908 79.09173535 552.8892919 548.169283 212.119003 532.9702009 50.59389687 49.06044017 72.31322793 175.0468621 70.56127748 5.06181458 68.45411097 52.71115545 67.83572987 44.58295907 81.29567447 81.4181643
2-Phenylacetamide 1211.746646 966.7614126 5243.17406 1373.622769 1219.797747 507.6550244 659.5079355 905.6775931 5045.524685 1124.026575 1213.463174 486.1541002 94389.64743 88597.77333 86406.51667 88808.75645 81098.90382 78226.67806 145101.0725 134495.8334 144141.1283 134343.7922 134764.4331 137325.4886
N-Methylbenzylamine 11661.86378 12983.05422 12999.31908 12084.43192 13235.73274 14523.74255 19035.47442 21126.19696 18360.62107 19185.45402 21942.09415 19086.27918 5939.53596 6022.808541 6880.754771 5932.606427 6045.594259 6245.567118 6118.770308 6845.196805 6417.59333 6684.186637 5628.753335 5826.888358
Cinnamyl acetate 16632.01001 18906.61886 18467.05849 17704.56109 17155.05913 16062.75163 15890.7838 16605.69075 14985.95543 17025.44733 17932.1653 16610.94524 251.5479624 260.006432 72.32940525 111.13318 80.80901331 30.58022835 631.9928789 639.222356 454.5673873 700.6069635 179.6933855 286.8429527
Methyl cinnamate 70752.30053 66664.43041 67676.47587 91595.38685 62551.08204 64467.48583 60038.20271 90262.48259 43695.85169 54337.53658 56075.28092 89431.166 2965.866166 2486.517925 3195.899818 2945.055999 127.1699599 4559.958587 364.9425523 143.4376349 302.3970106 77.84668052 368.1219995 404.7588285
Tau-fluvalinate 177606.8667 163397.8412 171384.1037 190317.9376 163331.7114 167777.9955 167550.3706 173556.7041 166890.1948 152979.001 167301.0139 154760.4188 4554.415392 8833.151821 5728.220005 13587.73253 763.1047525 17184.58426 143.6594466 856.29146 9501.626367 8313.906178 9049.626391 8243.927578
(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid 127.7529581 38.88574064 23478.05024 23016.22869 200.8606803 22925.21279 20676.54585 22278.61106 16940.7624 197.1421465 137.2894965 106.5175867 266708.2952 247933.2985 266286.9248 271487.9464 242505.6042 246157.9293 483089.6366 497519.7726 502211.2918 477758.9155 503369.1268 499029.4795
3-Methylglutarylcarnitine 5114.092741 2835.32082 2478.637219 3217.310899 3753.200104 4697.110721 4045.085272 4209.630032 3331.470017 4625.23996 3920.182904 1016.355229 8181.495682 6297.733636 8467.413085 8534.035857 7458.353878 6583.815835 9621.974947 8152.729545 8919.605967 10148.98171 7200.302103 9512.468725
Pantoprazole 4159.547507 3957.950434 6476.052516 5934.689468 4585.133017 3434.934475 4268.164655 7344.808181 9144.66483 5904.77032 4742.700387 8677.692998 21764.35618 27069.70234 22443.76501 11361.14993 33043.68526 22726.13424 26532.5136 23773.12293 25943.91318 25864.80989 24033.27537 25472.19814
D-fructofuranose 40.46823099 204.4733476 170.5346429 62.1243794 205.5723022 55.91808848 2718.535332 1851.157049 976.0248905 1366.034769 1337.917909 1648.129009 185.5340327 334.2196706 276.3617884 328.530928 586.3403214 607.6086768 56.17771587 89.21171151 173.4030804 24.56566874 41.05051794 151.3490478
Jasplakinolide 560.4162784 141.5858293 57290.33062 60384.38028 56.00692264 59994.41406 49024.47276 91.94298316 146.3516807 49106.80339 115.0666624 115.1110782 492259.7621 461728.9869 429383.9101 479380.7179 476735.8932 445682.3129 338724.4925 264409.3949 357775.3574 302217.2815 327978.8483 329142.8112
Triacetin 60057.28231 60987.53618 58071.93389 60261.46669 74919.61357 55897.14969 110241.5781 109267.8645 105401.7 105554.8823 117270.422 118190.9656 12104.78444 13900.0923 14264.24669 14857.31184 14980.60824 14013.66643 6691.093219 5492.883227 42.03479103 6950.777558 6442.16005 5889.357512
3,4-DIHYDROXYPHENYLACETATE 25.69876812 31.17412773 64.74786471 69.61761974 30.10234571 37.74421619 26.67735872 40.35389867 7.292632051 43.68601422 57.17501737 20.52654497 340.1926881 486.967288 536.5238691 502.2562261 427.1687389 260.5800216 326.4452254 209.1820624 70.29407985 116.7293067 51.09504111 111.0681483
1-Phenylbiguanide 7808.061343 8027.981718 5432.637691 6133.444228 5296.404393 5357.858893 4501.895832 5509.304952 4442.294654 3565.424272 6308.810051 4871.276901 7530.430349 6715.472955 6240.97125 7288.00893 8035.701808 6173.448096 5560.874359 4306.382382 6022.552238 4525.954867 4886.246447 4538.224304
calyculin A 5787.855298 58.30090037 376.8133456 114.4587224 8509.29046 7527.938985 328.3723508 483.1270731 700.6861659 8890.741 1647.653837 330.730643 160264.6005 264719.1315 157712.6859 269579.9665 251101.7546 235221.905 131631.3555 109766.2643 121078.3726 108635.1512 112861.4536 113156.093
7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 430948.1059 182169.4358 166066.8645 181586.0033 180408.801 438991.1988 198844.904 197859.9304 194355.7568 189641.0291 189717.775 200926.0079 30046.10029 36428.18164 496.2700563 218.5336304 36484.59155 27478.54055 58.37003704 14277.32448 23068.49805 514.0664095 15707.35704 582.2391372
Barpisoflavone A 77025.54485 79567.98749 113746.0451 78134.19571 76438.53742 78087.24242 105986.9461 108661.3534 95086.3006 100353.716 108099.6887 101836.0848 209661.244 845450.6957 214633.1533 226595.5683 205332.0727 210324.2883 86828.39391 81511.88163 89473.54545 85898.0924 87481.64631 91259.859
[(2R,6R)-6-[(7S,10S,12R,13R,17S)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate 42.81340248 5.322139201 133.4667849 99.60190182 95.70293986 357.8751192 173.5034005 219.6388513 214.8134142 105.7986799 2.235321007 13.90871743 1036.1698 2304.920224 840.5411654 1075.68552 1025.40925 1297.291148 3135.176335 10088.59952 5036.805286 7014.297823 10629.15818 6993.210528
Allyl methyl sulfide 567944.3639 554619.9511 551841.5622 537711.1544 537426.7893 541017.5989 515780.6179 504529.601 511431.5737 492651.0109 510093.2377 492546.7839 112749.7264 123795.2213 113568.6361 120584.9384 113104.6306 116084.6022 96639.66592 99820.7165 98019.14221 94320.39336 98516.86656 98666.05594
Isorengyoside 16691.62421 24567.84848 16461.72603 13098.21463 16072.63576 9811.056881 45073.14212 48326.38744 12810.25689 48558.38685 48881.10566 48869.20573 1818.425537 1732.569081 5868.179486 3623.025341 4295.886653 1177.14803 4296.050594 3652.000009 5045.365311 3476.500231 3745.542751 5435.248271
gamma-Glutamylglutamine 11211.78231 7292.954335 8659.448574 10210.84823 9180.668833 9568.40084 13641.67685 14479.78461 13219.71926 13767.32218 14987.69769 13846.11353 5163.360746 2600.004609 6055.547269 5560.522794 5217.370735 5988.645702 2085.851444 3766.439971 1814.050336 4012.686256 3504.042592 4196.000477
alpha-D-Glucose 1,6-bisphosphate 5734.9717 7501.062977 3262.173362 6634.897987 8072.617436 6622.788416 20266.50175 17158.52082 15151.02686 26453.3934 24808.47242 26846.80483 12055.36825 11026.93158 11688.63711 11695.53449 10428.07644 7322.151047 2355.957901 2147.71019 3006.89689 2364.898949 2318.359091 2194.054449
Sudachiin C 1457.637651 3024.624577 7616.587757 2667.128837 2598.468618 3819.475399 979.4276456 1459.536117 682.4569083 968.5326854 2470.980685 1042.884513 13639.09665 15926.59202 6494.685934 12107.78627 15715.48029 18942.68768 9268.793954 17346.7065 8986.241067 15793.67726 12395.11103 15354.29441
Minocycline 40468.50194 57041.08112 40384.18958 34637.28461 43170.49564 30083.02541 65360.21911 67500.9449 65887.3191 75470.57782 70631.22579 70083.67124 3240.652866 3095.821977 2543.351681 2508.050133 950.8324935 1282.440201 2894.891322 1077.889965 1689.799867 860.6226392 1130.103817 1392.707145
2-(4-chlorophenyl)-2,3-dihydro-1H-perimidine 11353.7236 10469.66092 12693.40353 10736.66564 10784.48534 11910.97957 73145.98696 92759.18591 66676.74337 76684.14655 70812.09447 90369.24899 22990.61456 24798.00111 21923.91353 29043.38444 25293.66999 25306.62397 2997.649263 2921.978515 2618.169084 781.8940924 2730.238735 3101.248273
Acrinathrin 102606.0667 103102.3196 105567.6657 109134.8078 101131.4615 100777.7498 80723.06646 76588.69643 71687.80123 73231.84873 80487.33773 73821.39239 13842.39969 5262.896861 3645.097823 14075.31099 7806.352649 6630.47524 16261.89883 14003.04892 15581.45248 15270.68544 14667.22578 15428.74141
4,4'-Dichlorodiphenylmethane 12689.79118 15707.79557 29904.59818 10672.30735 27066.48439 13743.01687 35316.25182 2347.513829 6003.526044 11150.48474 11795.96147 7963.416018 4357.539745 8539.003023 12814.73765 12175.15467 8723.626715 5286.86466 7966.619742 10776.53409 7921.397799 7725.235814 7485.671382 7240.131438
Levofloxacin 63746.86834 62912.64409 65917.35349 67151.27243 60383.45181 57957.37639 44028.57309 53655.6756 23098.20592 31479.09174 41426.30046 26179.09381 1860.587283 4982.033465 624.6426808 19135.56973 19688.28638 2051.226752 45553.15974 46513.94182 43599.6713 43687.11922 41565.65812 48567.04
1-(4-Pyridyl)piperazine 43000.6697 41661.81452 40257.48713 41359.84597 35037.73969 32700.68377 31881.26304 21549.59111 36195.31904 35439.96488 68562.808 45265.02142 80869.45077 57400.55901 57341.3483 43104.22584 78854.71639 91589.47203 89416.5403 90341.99786 81853.38234 80447.29745 84490.08304 50299.54369
2-(2-Imino-1,3-thiazolidin-3-yl)-1-phenylethanol 5505.020433 6665.061782 6087.0317 5502.013635 5070.293983 5243.203052 4102.596045 5076.777337 5271.170496 4567.479 5163.127253 4562.617955 5076.807036 4508.082656 4178.036089 4930.555243 4151.24108 4477.832983 2141.316374 2414.940247 1821.113767 2216.922038 1605.306478 2404.375821
2-(1-Hydroxyethyl)thiamine diphosphate 134299.0161 95820.98104 80794.12636 149323.5717 82557.00596 136036.7371 61961.81921 64554.82555 40123.53402 105394.8682 69647.51681 60676.048 8841.676585 64646.16337 8404.787963 13267.26346 34990.88173 52256.42127 5468.873149 8446.774913 7464.379794 7074.461134 7800.803162 7859.164948
Sterigmatocystine 197321.8281 198765.2822 208346.1405 254471.0744 201208.855 207768.9469 165483.5472 168794.2233 166223.2313 171163.9914 171393.0195 172100.6544 1134.314393 992.3696248 586.7485162 1606.565524 1668.676535 1351.352345 8115.582902 8730.484094 8822.767942 8117.924264 8459.276681 8241.91199
2,3-Dihydroxy-2,3-dihydrobenzoic acid 198272.1257 189852.3991 217715.1952 199320.4225 193785.0989 194925.847 239753.0502 232729.4105 209608.3747 255457.4849 234679.0497 232330.9788 19729.86358 11846.70996 21977.45324 14827.34483 13907.43172 6755.092807 4613.073791 8802.311948 4113.212791 9351.459315 9314.851164 8748.750074
2-Hexyl-4-acetoxytetrahydrofuran 44062.6628 44374.2012 42951.60391 43670.27993 52562.11108 42225.79268 77785.37822 81304.43269 77077.70007 73416.97871 84085.69833 83011.19065 215.8950694 647.4570864 4791.728569 376.1987665 256.4098888 128.6236377 286.9844483 1752.976303 254.9251765 2030.614249 26.99999372 335.7325983
3-Hydroxybenzaldehyde 5148.736034 5717.374983 5322.652198 5201.103337 5121.376523 2020.448967 5080.75762 7303.231287 5995.444274 6720.441702 6347.545666 5810.81963 301.2660951 681.8212631 408.3021222 1039.612619 434.1544544 572.0189062 272.3365571 563.7985369 824.1213408 878.8198185 282.0557295 510.0412188
Benzaldehyde 177762.0091 24308.78349 24504.03322 24540.20387 23836.19527 209000.507 36037.64267 36160.5237 34559.5324 36241.88703 37929.64868 35075.83552 12382.92333 12481.52669 12478.69865 11934.835 11908.63512 11902.68398 12939.09263 12343.80319 12821.9582 12517.01739 13994.43604 14417.37505
Benzyl alcohol 22779.68149 23817.69884 24656.60514 23756.17379 23392.3743 21021.10117 30955.8773 31707.44142 28631.29278 35149.91003 33607.17538 31756.97063 484630.2047 521214.7738 470015.7867 478966.6505 457827.4435 526694.4086 171300.1478 173223.6571 174218.7603 196524.5469 156150.5914 178789.7135
Styrene 42428.2078 43245.66214 41972.65331 44918.03443 41047.04923 42004.15995 38842.46127 42400.17388 39036.14082 38857.34493 41373.03289 38652.30859 6127.360047 6707.309056 5014.76 5991.589959 5144.170169 6085.301114 6410.627592 6691.588766 6754.678444 6548.508905 6101.225648 6339.154282
Ethylbenzene 9322.21563 9812.097395 7640.231577 9483.168945 7901.146502 7408.422158 5395.842419 9019.7751 8255.374939 8622.845011 9780.452746 9260.73511 376.4992646 388.7385181 259.4862481 84.45974047 105.6256496 64.79158585 173.4800114 268.6952106 103.3799508 111.7515837 123.5079586 54.99090127
{[12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,5-dimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-2-yl]methoxy}sulfonic acid 18870.55198 32902.99902 18703.65317 40210.9323 36905.57632 17803.50371 137075.2273 170798.7555 152476.2551 200330.5035 189916.9454 177408.8705 1416.216814 1252.092297 1339.29156 2173.829135 2137.752912 441.5184779 392.5575755 705.3375099 49.60556383 144.1782697 156.3890991 3041.504579
{5-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid 4018.053523 192.5189728 3843.456698 53.17217166 3495.920162 419.7230412 7258.619129 6701.463019 6966.964518 7094.908456 3396.927342 6288.96275 53006.4619 39930.88739 39283.4902 40187.48482 49377.19008 52003.31081 49160.42245 45833.14029 49537.93566 34930.47809 36733.63872 38659.58153
{5-[(1E)-3-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid 2385.050402 2072.081484 1539.235557 846.477455 1091.527272 1447.281145 4046.421396 3828.151249 3095.998409 2243.390665 1808.874914 4276.775334 3977.037154 8855.29734 2864.705124 9616.889607 8119.804048 7964.563473 450.6448239 359.3423219 961.2786328 3788.526551 2929.434011 328.9621971
{5,7-dihydroxy-2-[3-hydroxy-10-(3-methoxyphenyl)-2-oxo-4-oxatricyclo[4.3.1.0(3),]decan-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid 7099.826369 6466.053127 6615.84956 6125.823295 5652.501362 6094.420851 9206.103392 9556.821653 8910.787491 9080.732085 12805.29506 3973.404418 52635.12601 50666.92779 53820.11455 56128.73412 54096.1098 49857.63201 42304.30889 39940.89799 42155.87997 38860.66716 40495.2399 40018.9978
{4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid 3104.974195 3830.209951 3046.236262 4736.341152 2960.83405 3841.721914 5713.986602 4590.829599 5638.040198 8527.12233 7911.215226 7577.027693 388.3151464 190.7585299 531.2227001 79.65399252 64.42588538 23.81813089 90.77347121 118.7115538 120.9243965 82.77749167 88.57870741 207.7962971
{4-[3-hydroxy-2-oxo-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-oxatricyclo[4.3.1.0(3),]decan-10-yl]-2-methoxyphenyl}oxidanesulfonic acid 3696.731512 3322.888381 2581.442339 2706.111671 2967.420378 2696.929805 1917.259035 2083.715189 2078.906847 1372.535338 1334.618699 1608.957418 169.7125781 44.11227042 22.72973209 38.55626805 411.9875232 387.4693707 28.28568304 23.23470281 175.1215239 6.22960602 37.88253674 41.4183841
{4-[3-(3,5-dihydroxyphenyl)-4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid 47316.19684 18534.95695 48631.42428 50536.35652 49245.76544 48590.00977 40938.87887 29230.36322 41752.18278 40033.48276 40724.95679 39772.57836 328.1693455 941.6207715 314.7435487 1132.681271 3753.995914 372.4232358 340.3587275 329.1622984 42.79267383 39.7781552 23.1209726 58.42423588
{3-[3-(2,4-dihydroxyphenyl)-2-hydroxy-3-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]propyl]phenyl}oxidanesulfonic acid 18766.72771 19959.346 19375.86533 21250.15207 18838.83597 19333.66857 11639.66422 11631.96587 10143.61566 10772.52663 11102.87027 10108.99685 101271.7146 98318.24643 95210.33316 104083.0968 115322.801 97982.18049 13497.80494 14201.72351 13890.19894 11929.86775 12997.77413 14374.21305
{3,8,15-trihydroxy-16,17-dimethoxy-9-oxotricyclo[12.3.1.1(2),]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-7-yl}oxidanesulfonic acid 6430.188285 11141.23841 11615.23592 11434.53239 11115.8216 11543.55128 16384.20186 16420.54654 169.5006996 15962.47876 15653.93845 15717.24367 190.8686726 50.23525813 668.7126193 232.1640589 109.4536117 769.6497745 6.192210388 360.3325424 315.9612792 585.4555146 546.5863107 362.1808461
{3,5-dihydroxy-2-[hydroxy({2,3,4-trihydroxy-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-4-yl}oxidanesulfonic acid 236.0283429 410.893601 607.8982478 417.5696256 547.0728344 219.4212324 41773.60285 50850.86725 51724.03888 56288.23642 69867.244 77975.46419 5315.155229 8519.87187 7993.283297 8308.993283 7172.578675 10670.94503 29.63153564 91.01038036 406.0698729 23.36629976 548.8497463 777.1501402
{3,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-4-yl}oxidanesulfonic acid 32.08332695 489.6799984 318.1149529 6350.68891 4484.727844 4497.004297 6373.753103 5369.402522 5735.155518 5437.838206 6027.992922 4112.033882 87512.36784 79771.3513 81702.46041 80036.99645 81775.57733 80363.45826 105865.2186 107955.992 105205.7938 117253.4323 112499.7327 110901.9395
{2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid 416303.9551 393820.5868 431288.716 423972.7838 422304.3654 422040.4798 463752.408 436954.2149 447429.3855 466984.3485 457653.1035 424327.9274 23413.12168 24858.3845 26936.41273 25369.02924 25365.29576 403.0071465 288.3511298 235.3074431 5036.804057 584.0176396 8226.539657 4988.78864
{2-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-8-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid 11015.85245 12148.32445 9112.841961 7120.835442 12787.31508 7279.784604 3777.74119 3975.58628 3700.943915 810.0230948 4495.370631 1886.090846 274.1525945 609.515086 342.7973204 900.8714072 363.3952316 497.0384778 229.9402633 203.0210376 274.8535712 354.5103452 321.5930054 381.6038708
trans-zeatin-O-glucoside-7-N-glucoside 56156.33969 58409.21049 54038.09979 57978.08611 58854.55223 136751.2564 64051.47769 62424.52291 61701.96481 57864.71405 62418.05593 60644.85568 878.9539772 254.0675194 3979.045209 795.466877 263.324612 324.7509612 467.6782545 4255.982242 3892.044035 175.8933886 3550.380957 139.8909534
trans-Zeatin riboside diphosphate 55970.23223 59113.8098 52448.7653 52032.01835 52173.79589 55354.20542 34562.0841 35595.59917 33671.1759 38336.3297 37410.23509 22209.85686 84.97535867 177.4675358 281.2452622 1340.334937 383.4170503 2057.698868 310.5710328 184.9895428 655.6233175 157.1664303 725.1413319 1174.270414
trans-Resveratrol 4'-O-glucuronide 719357.2797 705914.6797 709655.1106 690504.0153 734014.0844 716592.3281 472635.2093 462885.0442 460406.6466 448091.9141 449504.0896 461813.1825 35480.36759 33425.59461 34008.58834 33613.41354 33918.88558 32782.98282 4207.059306 499.0651632 1272.206725 711.5857546 1684.81316 1596.948795
trans-Resveratrol 3-O-glucuronide 32176.67811 30571.31448 36748.98575 33581.48799 31667.4009 30418.10927 30595.67413 31205.28022 29476.79736 28755.15716 29166.42547 28628.38943 1501.230593 868.5956515 528.0752615 1512.535623 444.4100232 1218.977343 1806.573807 208.9814618 2301.240373 1112.636758 71.82896227 409.0281355
thio-Miltefosine 4027.582131 4516.638006 5927.193655 7326.112799 6692.715151 6196.894787 6594.003648 7706.117519 8638.524781 4870.847632 4486.517768 6732.180412 8030.752375 8038.3663 6282.106238 8520.466741 7828.75132 7833.2599 48951.59309 45087.51223 52491.74357 46705.90311 46531.44984 49566.12653
sulfoacetyl-CoA 3581.130467 3959.991472 4279.436937 4757.422773 4422.598848 4336.612596 1940.614006 1551.719407 1959.319067 2019.208231 2340.606037 2580.305136 131.1545615 24.57064824 68.04218195 311.4329199 24.94869694 142.1793779 123.6095385 24.57081097 153.3784448 123.5978013 153.3208036 182.0121078
resveratrol (E)-dehydrodimer 11-O-beta-D-glucopyranoside 15010.98063 17046.51767 16702.00283 17095.00904 16879.67774 17085.54045 13728.29577 12247.20321 12602.83808 13568.64367 14788.86896 12441.16488 724.7094391 2408.053251 2103.973753 5029.043731 6195.961043 4273.227667 202.5868226 803.081416 212.2700035 703.0849162 399.5095264 578.0751042
rac-N-Allyloxycarbonyl-cis-moxifloxacin acyl-beta-D-glucuronide allyl ester 21153.16659 20641.96083 20873.83693 25609.09331 21261.94937 24649.65985 14608.66518 15145.37854 16492.37327 16592.32076 17080.34273 15337.99897 369.1322309 2145.640965 21755.32588 1572.286225 654.6692699 627.6309923 4384.907656 151.8924672 472.2917938 712.6955474 1047.922499 523.8687046
pyrazole 106264.9058 102553.5506 103945.7418 108635.6708 102412.3793 106909.1282 67121.75826 66132.44671 63490.90603 67336.9037 66979.42099 65067.6524 5077.165426 5312.970437 4871.996706 49.22049269 5069.775878 4910.619909 2702.086938 3177.613566 2571.078895 83.55419323 2267.166018 49.03416359
phenylglyoxylyl-CoA(4-) 4883.916147 5937.91694 6191.298959 3699.471301 5573.677459 4538.356563 6383.297655 8804.486783 8862.380144 7679.293857 7440.196244 8493.630004 816.6871443 1039.393572 430.8738083 553.5850324 811.1264169 667.0321931 338.0409174 311.7327389 282.1564947 274.2637638 317.796406 328.049142
perillyl-coenzyme A 14202.11227 9905.829858 7915.531826 14177.99088 16765.2638 17597.11197 14947.10534 18460.71822 25519.84314 14410.80898 28630.98345 20275.22852 1343.142842 717.8478699 1204.711204 224.8871727 1924.588963 997.1405141 845.8691279 1299.694052 1469.988617 1220.760006 72.75748704 45.4735301
peonidin pentose 12358.43388 7601.747104 12649.88493 12828.9981 13134.47218 11653.19722 3451.57728 2245.131616 5204.830666 4614.212723 3230.691716 3246.580193 1063.80852 1054.183248 1107.902317 1035.394998 1254.683059 1983.785182 1102.998297 801.1316178 821.2382532 861.1934879 1555.892816 884.4300576
pentalenolactone D 15679.50505 15899.78237 17315.46917 19129.32688 15929.10737 12602.61341 8112.592 7841.997871 7847.322098 8326.129963 10009.13388 9467.361925 156.3913635 337.9229884 112.9932522 636.0600999 101.0454942 800.547823 282.8201535 235.2424547 208.3609349 57.27517508 198.2932768 51.00513956
pelargonidin 3-O-beta-D-(p-coumaroyl)-sambubioside 21698.23814 21337.05388 18961.79754 24073.0704 23636.96671 13495.73025 20815.17672 12986.15207 19545.30969 15720.3188 18857.56812 14255.37427 3242.156152 5046.965945 5850.743514 2394.472051 1064.262435 3501.993616 1700.306192 373.6109648 833.7364911 1006.517531 1629.261349 2036.304056
p-Phenetidine 327.3378571 128.5370761 232.59637 112.0027979 61.67410466 68.48239762 384.1485184 337.3893376 142.7194077 130.7249788 371.6721482 566.5018369 11114.13327 11313.55276 10056.40114 27341.47672 8263.850304 9772.111062 3740.35304 5810.705953 4402.135719 4845.475156 4482.22819 4527.722548
p-Hydroxyphenylacetothiohydroximate 8765.977512 7324.894969 6640.123065 8486.8992 7607.72971 7368.335882 2403.664121 734.8086578 2024.065293 2511.727219 266.5176418 1248.966821 79.6421123 61.43734043 192.0426818 352.3208918 26.05424673 315.2074188 233.0228026 328.3430921 49.6056691 351.2707408 59.39011982 121.6053045
p-Cresol glucuronide 31222.78999 31307.34035 31170.31311 33480.52357 33081.029 33201.93064 42800.84771 42609.40388 39589.12606 41227.37454 46174.61881 43282.8925 16147.31523 17077.34375 15383.68087 13558.67191 13311.34144 15009.52677 6576.569578 7302.748038 6993.875324 7069.897973 7248.537599 7297.25025
p-Aminophenylacetyl Tuftsin 19918.14908 16824.25577 22489.44232 19725.19961 19559.31206 18971.22568 22380.73585 18673.29061 18277.12353 16888.5123 19828.976 21337.99253 26205.84563 26268.50162 25519.11457 26497.17758 26211.40659 24942.84613 31736.3406 27262.2233 31307.39967 29896.40061 27612.07863 31551.93396
neopentalenolactone D 20201.70285 20958.88488 21345.40339 22009.68036 21529.94433 20510.72816 23968.86106 22535.59686 23093.96825 24206.85463 25494.60813 26612.81398 2148.029144 909.0085925 1088.20782 2312.231816 1641.275224 2207.472259 61.83336874 707.3733424 1177.814098 307.7218642 1143.853318 65.95571454
methyl 4-(6-(4-(methoxycarbonylamino)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate 49855.4495 48379.9153 57358.40252 65265.70587 52287.97011 53359.92323 76642.16463 73128.89592 68720.66234 76733.64577 85185.76282 76773.29634 19793.33842 27481.63759 27448.47576 20880.49547 18830.06812 25765.23336 13277.6408 12152.56627 15204.4079 15905.09995 13510.49357 16402.7837
methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 208.8485508 19.36829929 248.7612186 157.0451997 11.68249968 301.5432854 166.9322084 168.4524189 20.29075204 254.2253454 26.43942946 94.35564584 1415.247786 1842.888325 1987.684271 2129.511445 1759.486817 2359.542673 517.491342 319.7959821 297.2904847 291.255041 149.2601951 247.6514515
methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(acetyloxy)-15-[(3R,5S,7S,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,2,3,4,5,6,7,8,9,10-decahydro-3,7-methanoazacycloundecino[5,4-b]indol-3-ium-9-yl 158.6485707 233.5743395 194.8430896 264.6917503 26.69308401 240.4213111 289.7778379 879.6965291 899.7714301 268.1996301 828.626349 612.0242057 137.5781499 283.6887454 119.5761002 141.4388955 439.6739974 90.09907327 170.2857462 111.088102 255.0784889 59.26441562 81.76906095 22.59241032
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoate 168826.567 170312.3229 175582.4148 174993.846 166461.9922 170051.7102 74051.59142 74514.86793 73739.91951 72863.3938 79574.17214 80039.25946 18390.42069 12250.88553 12896.90785 209.6162505 13856.09464 12833.15502 11338.84395 158.973431 11458.65942 664.5306719 160.0154512 149.0279945
malvidin-3-O-xyloside 1639350.135 2386852.195 1404915.518 2769480.802 2399407.872 2376141 1097013.242 749744.1597 1020682.935 1076982.261 1248897.575 724311.098 884266.8331 1001559.97 890032.1962 1010474.692 833634.3979 944942.149 867306.4833 798654.9757 705791.1821 774000.9484 782859.1828 888841.1913
magnesium;3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid 24355.36602 27851.30249 28044.68929 44061.21623 25226.80693 26440.09146 11929.52274 19256.37625 20141.02259 11233.63482 19851.44774 18689.10237 87472.2937 83001.69946 86035.8048 98837.63067 83458.95389 83632.47726 143448.23 116957.3448 146605.2988 133460.2861 124055.5824 132018.4636
luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] 4246.430007 4274.451887 4092.602172 4004.331602 3930.150536 4400.979122 2808.037842 3227.365286 2408.161925 2006.598683 3315.934122 2771.517166 103.8760028 201.0746192 118.7596102 42.05369813 92.54552645 115.5829777 203.8298598 226.5760141 157.3201905 130.2589504 32.28449644 360.1858963
"kaempferol 3-O-(4""""-O-p-coumaroyl)-glucoside" 3844.943242 3732.577476 4200.232811 4359.787635 4599.489914 4795.982315 4014.203703 3109.646624 2722.258378 3838.208553 3995.219053 3405.811851 549.7922788 432.8352977 654.4622482 601.9513289 394.3992773 751.7617877 54.22658968 464.7597033 57.61604583 281.1042262 220.8620462 246.3968065
"kaempferol 3-O-(4"""",6""""-O-di-p-coumaroyl)-glucoside" 36316.31346 34441.37725 35878.24157 33839.4766 35881.40102 33183.5509 20948.94934 20506.3908 20640.69449 20093.82778 19457.64922 18746.28875 55481.16906 55283.88923 48630.12077 48942.74233 49912.05295 49240.85702 12645.67433 13831.62702 2280.584914 12488.73085 11382.78429 11823.03887
kaempferide 3-O-glucoside 965975.3149 975043.6053 987265.163 1009311.553 937399.6669 950764.5171 910183.5081 927673.5994 912661.4258 945793.9121 975801.4951 914889.3382 717604.6119 743323.9981 674232.1763 796911.9309 704248.6345 701044.8005 257406.5125 631593.6582 672569.0435 229641.986 236282.1238 255382.6375
indole-3-glycol aldehyde 208.0709104 380.3044958 420.8905663 512.1403464 562.5080394 143.9440243 63.54522436 643.9777437 302.4204311 307.2662267 200.3244967 369.8180994 5430.448434 7093.760586 5335.139147 6134.112738 6508.705645 3046.809498 2985.965785 6834.04033 4471.948787 5297.260715 8368.022854 7772.069937
gamma-L-glutamyl-(S)-methyl-L-cysteine 7451.098985 6527.300347 8081.985141 7869.557558 8050.189758 9840.192191 10518.57591 10947.93636 13824.65759 13059.30482 15277.96984 15312.42319 555.832956 491.2644827 162.0040285 210.0648455 157.6848537 330.3658041 118.803169 585.8172741 513.7160711 129.6038504 441.8541263 230.1056727
ethyl 6,7-dimethoxy-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate 47684.61595 44747.89949 45260.25658 51475.30345 41716.66233 46258.22101 38088.6856 47578.52389 38957.99457 46336.51314 43546.63127 39874.37961 8091.703956 10205.15706 9033.531493 9887.820618 8111.264465 9811.552989 1303.621042 1371.493879 1881.118066 2519.549409 1479.494558 1851.835813
epsilon-Caprolactone 19016.23682 18433.70721 17706.35238 19782.51101 18034.11292 17436.16563 22138.48282 22350.09495 21536.0173 20952.80746 25099.41871 21946.30406 2722.682315 2349.973673 1328.034717 2050.936972 1472.130836 1925.986568 2489.751417 3633.572408 303.4769197 2446.658299 3607.386495 1230.311309
ent-Kaur-16-en-19-al 3093.600325 2349.426514 3069.105951 3323.752706 2913.176148 3130.454625 1960.416711 1406.08433 1011.951869 1157.534321 1749.742892 219.1732212 1116.79263 899.049425 1311.198111 1610.029426 1156.625902 1033.592319 190.2611912 215.9386842 224.6328106 318.4059149 356.7619613 524.4817605
ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate 1509137.477 1439559.514 1519645.22 1584455.507 1418739.619 1473432.57 1740303.97 1895571.449 1635382.371 1648102.668 1635431.813 1838221.678 13892.18848 12154.87958 10538.71581 7479.933935 9651.980347 4339.954547 33268.2887 736.9238082 1028.267212 406.3347956 419.5284251 34849.43424
ent-Epiafzelechin(2a->7,4a->8)epiafzelechin 3-(4-hydroxybenzoic acid) 4240.541053 16924.63995 10748.89209 10642.44416 11328.79319 4628.321911 9158.959926 5550.081404 10154.81533 8409.603805 11285.18084 10500.2377 1869.575812 1641.848217 340.9171682 1318.055512 62.68732664 1898.995238 304.4064415 274.4695652 188.9332529 12.03508677 1958.015902 157.8712088
ent-16-Kauren-19-ol 199.0028425 157.6248192 136.4860022 91.89451485 306.7197886 111.6031831 538.5262072 283.3699958 374.231785 470.1958359 316.5807204 281.8433859 4571.16379 3256.097081 4230.118064 6433.253237 4994.358791 4463.682054 9919.406729 6213.481951 6362.443916 6183.145535 6413.530433 7324.154269
dihydrochanoclavine-I aldehyde(1+) 208.5677567 182.645587 88.0833326 49.46400071 250.7597972 167.7022525 72.70337016 23.80625823 156.0632533 177.5842092 152.8893656 83.32224218 10609.20763 8295.539443 8887.792744 7461.409102 18577.25167 8079.098855 10092.46943 8760.905571 12589.92947 8547.156025 9924.655263 8056.48328
delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3',5'-di-O-beta-glucoside 4200.10289 3003.643441 2999.601927 2840.40239 3327.000543 2807.162955 466.2520717 384.1304428 870.3141336 599.769313 479.9461424 748.149123 5817.10809 5237.097356 4882.882433 3363.98645 5414.038735 4080.420013 400.1487194 666.3934262 576.9522935 400.0200257 630.667563 906.6944126
dTDP-madurosamine 64.07589052 900.6068271 120.6351901 510.1328798 56.28402672 175.4520362 2950.666306 2569.285803 3710.538542 2826.48898 2837.965817 2579.043726 9203.50352 11264.99542 10200.4196 11405.8422 9943.768587 10955.05524 63079.80609 60730.08712 60740.10487 64284.78822 56881.19983 61257.02551
dTDP-L-dihydrostreptose 2646.449083 2507.454032 3163.783161 3499.703212 3777.023471 3999.205616 25317.55911 24017.27654 7111.412176 22757.91385 14140.06759 6565.058224 67972.82708 17750.99071 38677.12545 31646.98814 17001.53255 16212.20566 15291.36471 13796.76757 16671.01282 16083.27034 43775.16387 45337.06238
dTDP-4-dehydro-beta-L-rhamnose 94986.85193 88794.44864 92095.75942 102896.3896 100669.8293 107547.4209 91071.01391 103254.4543 122137.0159 128054.8243 179834.4172 143308.8432 54.87980087 52.9196529 3060.318597 4153.70517 1330.506261 3121.588671 38.6118034 1420.219998 324.9674671 2029.412294 1721.800713 1188.106936
dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose 862.3200573 1345.528314 1860.589063 3030.220665 3883.298572 2819.765668 28320.75853 32628.46179 36940.89461 41415.19042 41152.21921 40352.69148 58644.46178 59372.5508 53717.7798 50997.9354 58926.28397 55161.56124 776.1484345 744.580248 327.4935051 833.6035652 739.9057747 381.6084749
dTDP-3-methyl-4-oxo-alpha-D-ribopyranose 23495.69511 22162.35878 24226.62199 23905.24692 27310.38598 27297.65627 23389.35236 25192.69986 24353.11317 28627.69311 25091.29121 24093.33197 1891.964852 33085.1413 2008.634192 3388.814052 2437.868641 4534.167515 679.1929144 1075.459918 3503.365924 2308.864044 3110.89137 2956.04474
dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-) 1319.904955 917.567559 1389.623818 1859.628851 1841.219213 1821.757924 1117.49349 651.9188985 852.3375115 828.6953615 1834.303201 1349.972683 3714.676998 3830.615661 3298.521758 4128.497258 3491.328258 2905.294559 216.3848758 513.7698683 253.7454559 245.5144198 506.6985767 588.6033247
cyclo[Gly-Leu-Gly-Phe-Tyr-Pro] 21915.92363 25803.00398 23220.87367 25050.7216 23570.42337 24498.15739 21706.90244 22729.82571 21063.85121 23113.5366 25262.47744 20870.99533 912.5549737 711.1808119 1188.004152 1227.60436 2980.882134 1205.211907 70.47076818 44.71782423 329.5964936 2808.049347 760.4189719 811.5538819
cyclo[Gly-Ile-Val-Tyr-Phe-Pro] 968.755823 657.5679955 398.6750206 893.0491867 702.3359748 270.8271345 325.0190754 334.8756242 325.5688806 145.3968075 532.165214 261.7808984 12091.90281 14276.24003 1791.450844 19582.19081 12278.12606 13163.76106 17405.02569 25923.92449 25030.12711 26397.86548 23689.52084 28452.88158
cyclo[DL-Asu-DL-Phe-DL-xiIle-DL-Pip] 2723.579102 3585.105839 3542.621371 4023.661022 2262.469584 2977.99481 3820.043674 3358.011951 3640.730041 4279.245943 4693.794721 3562.456175 61.60454521 102.4763551 91.51806924 407.6868148 47.71593451 1053.942852 817.1438426 571.0269935 740.1433132 239.4554683 1033.352506 290.8337015
cyclo[D-OLeu-N(Me)xiIle-D-OVal-N(Me)Val-D-OVal-N(Me)Val] 221.754336 218.0326909 193.7418599 277.7830967 161.0277148 143.3967384 74.04928394 192.9593644 377.1040068 328.3263734 381.0559048 508.944838 9948.096169 11660.99165 10897.35533 11759.92229 7239.23721 13096.13577 10340.70084 16076.04775 15388.44701 5739.631989 15783.8485 39625.41217
cyclo-Dopa-glucuronylglucoside 627.7116384 807.5963174 978.505385 2079.82368 949.6090109 916.9278151 1251.592443 2451.495457 1134.9372 907.3505671 1379.201037 1114.42008 25310.25454 28864.02855 23726.21584 24059.82995 23861.46283 15977.66047 56758.60117 62703.60708 61931.77235 57471.74165 60794.8246 60119.44137
cyanidin 3-O-rutinoside betaine 21556.51694 20511.73687 21217.18761 20423.76095 22649.51976 21920.79623 16938.53823 16410.15255 17254.3989 16440.37901 17119.37688 14538.96861 1949.648378 1391.86997 899.0318897 563.4979588 542.517232 297.6331153 851.9315158 1225.792052 433.9900392 1033.364671 276.3915546 1252.835264
cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside] 2018.030183 1876.183833 1504.251616 1581.356515 805.5994699 2434.705103 2045.42517 2052.202428 2562.167971 2605.738848 1864.744049 2662.17486 35406.84889 359.6489661 9065.414547 9549.995492 31246.73884 9998.72723 2321.865167 8968.252219 1950.907234 2939.346569 2328.394913 2217.118508
coenzyme F420-1 2591.985178 3699.60444 4777.610777 3375.047334 4845.747198 4996.73713 7529.132134 7309.714877 5431.514275 8772.455467 8927.64587 5095.91179 83.25732468 173.910969 47.47721229 570.9333893 325.6330657 323.9131463 199.5425032 711.6441319 906.0308377 103.8999254 170.6436819 304.1301046
cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate 12385.21604 12228.24715 11746.60976 12044.96668 12436.05582 12244.503 14567.9746 13549.70071 13431.42694 13789.56546 14670.83408 14105.07598 1015.966208 650.9733268 59.3778225 27.36492008 967.2421534 65.3144581 507.5784941 223.8262085 31.75369762 114.6230436 50.47040468 34.85152452
cis-4,5-Dihydroxy-4,5-dihydropyrene 105706.2272 107188.3489 107416.5018 111886.6427 109625.0035 107748.1607 109061.0193 112123.3396 114642.2829 124730.8924 131199.0575 119496.0566 230909.4874 266229.3224 202497.8824 238951.7872 223870.582 257947.6767 226374.2811 224435.0007 224859.45 237259.3927 232218.3564 203965.8177
cis-3,4-didehydroadipoyl-CoA semialdehyde 508.6519115 571.9515766 300.7524614 572.3319016 398.5510117 340.8447306 422.1457325 641.5858099 529.6323538 684.9365521 473.2676964 442.5727434 2229.091262 1870.126337 2095.654717 3372.596808 2668.355915 2256.089981 7379.459335 4807.670477 5517.045364 5019.081874 4095.572836 5050.939013
cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene 1497587.357 266541.5492 85374.30901 464499.4555 564591.6262 76171.74766 657989.9744 251205.1131 612217.6562 92496.82135 437587.8884 198523.0289 862012.8413 428461.4051 435498.7679 352626.9966 396057.644 399674.2557 19967.44353 14537.26881 2355.420924 4049.485447 442857.8274 2551.939153
cis,trans-5'-Hydroxythalidomide 90976.69717 66283.087 87228.47658 94627.53568 48695.32215 121385.8181 35882.74686 24339.91786 92953.13441 66369.12711 80238.44967 55350.37374 239279.0666 8967.761461 151977.7395 149655.6709 84438.41467 212757.1675 20937.64943 19220.48974 35331.219 33051.63066 24109.41516 8288.323267
carmabin A 93.70531242 420.0427722 88.60596475 548.5001067 548.6068489 458.6332448 81.31378633 71.10348017 38.64576381 11.66840309 555.2881052 9.76039314 6410.748841 6465.143683 7062.908168 9314.858037 7773.61456 6045.276328 7140.884028 7231.937787 8186.2787 6129.605545 5258.371021 7258.803608
bracteatin 6-O-beta-glucoside 2384.060519 3374.489792 2463.906174 4540.932796 3430.602146 4010.832931 4191.034981 5761.527347 6056.834633 5586.444671 6098.233496 5358.480301 348.4381968 341.2362659 189.742707 405.065455 145.5353701 421.8270618 143.9204581 108.4481049 104.308953 154.3514838 101.5768648 396.6227913
beta-Lapachone 92.09214897 340.3847047 274.0330536 287.1686191 143.0442567 173.5125048 123.5067922 339.6025252 335.8376133 202.0013736 363.2988697 409.8570535 4460.83194 5746.645167 5045.008982 5432.223474 4812.573773 5378.0401 12494.50611 12130.80333 11793.53367 12684.48874 11863.24872 12742.22911
beta-D-glucosyl crocetin 463.649485 1280.898105 885.2117713 968.6893774 736.399998 1266.640352 1668.458431 1483.399104 1023.27122 2066.376725 2035.73305 1539.932093 911.8067144 787.4708354 512.8310482 441.5725897 1145.670546 1337.94879 6539.463028 6615.940117 6647.723152 7511.683364 7117.516024 7148.845007
beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate 907.2973778 1778.765272 1878.601161 1867.739942 977.8405319 1844.794771 1979.656493 2420.71925 2073.809965 2627.424205 1226.239705 1812.919953 18239.66947 20205.53749 18829.15951 20157.7635 21495.31813 19719.87823 25861.31975 24642.84353 25301.4104 25262.13489 24920.25456 24457.89282
beta-Alanyl-L-arginine 15566.95432 14784.93002 8845.212292 14418.50676 7355.308589 10842.87337 14085.7257 12733.8809 12049.71311 11903.369 12173.92693 12237.30277 1060.172902 1580.411773 1393.479164 852.3824408 2429.469273 1243.042697 49.44088854 621.2684813 411.3968121 45.81369433 702.4196724 529.0614805
benzyl 4-(1,3-dioxoisoindolin-2-yl)-2',2'-dimethyl-3',5-dioxo-2',3',4,5-tetrahydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indole]-1'(9a'H)-carboxylate 2109.421918 8523.273047 9180.90436 7917.612966 10820.44056 7839.23102 7924.931322 8781.303166 11627.74166 15154.05995 10175.38104 4614.307554 29605.06336 15101.16065 14305.96016 33168.05228 30392.16143 29669.56755 212.1328114 8255.070526 6127.957912 9485.561772 8705.547296 2574.378638
alpha-ketoglutaryl-CoA 530.2906726 949.6818781 668.97806 324.4714265 569.7198591 630.2640853 162.1191205 191.501871 315.6591895 256.7499443 192.1177191 446.5697055 1703.570796 1908.59305 1064.438845 771.7263022 2142.962062 2034.727686 964.1316326 1445.155085 530.2847969 958.3822318 150.535114 1576.250902
alpha-Methylene-gamma-butyrolactone 11227.62435 10316.66242 10099.44543 10479.4431 10901.76725 10136.89302 9683.947465 9818.024125 13151.14212 9631.074371 10314.92073 9041.448871 10573.57327 10213.11269 9767.378546 9586.240037 10305.062 10229.51842 9422.060489 9342.330482 9953.178982 9189.99305 9267.803341 9280.351901
alpha-Ionone 6834.778685 4976.977238 4194.44764 5152.835987 5125.256581 5241.610031 3797.689489 5503.460761 7177.049637 5961.873466 3976.881583 4238.268681 6035.150629 6113.474481 6081.015032 6158.245682 6321.016088 6130.83387 8938.725034 6068.22415 8639.706879 7175.731018 6978.554415 6838.426922
alpha,beta-Dihydroxyethyl-ThDP 144679.5214 149816.7581 152879.0239 174818.8757 162507.2384 175090.2427 208850.4013 230597.7909 250559.902 269551.6188 293677.7522 290195.7104 35.08025688 18763.1554 23394.67504 24792.90021 21311.51887 21556.57576 252.2006693 142.9522422 9164.942642 72.91676917 140.2290045 93.21324809
[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate 2013.414617 4355.216409 5832.773875 6965.864884 5648.963381 5717.084754 2170.574631 1916.294193 2834.842995 2210.327808 1974.339856 2645.87912 768.8838872 186.4871172 170.9567349 126.8352298 1024.479949 904.3233406 185.3231072 70.79078221 302.2853482 362.1434395 56.137256 67.96354124
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate 8182.258544 8410.832108 7495.318777 8791.447494 8222.209308 9674.665844 14880.74191 15152.391 22680.58479 20261.6185 18965.77057 21034.86742 15.62949897 88.96740227 594.6522253 61.61545817 376.3616139 553.6900229 471.1325099 299.860883 15.32889722 602.6348057 639.8980438 45.6860895
[Phe7] Dynorphin A (1-7),amide,porcine 1868.62421 2172.211695 3211.170735 1652.429294 629.9812786 2819.969012 1321.566954 1496.923413 1448.100768 766.2805167 595.0445781 959.2818587 13765.82646 17787.51146 14085.0272 13614.60862 13217.33895 13073.63816 3940.653106 3647.937587 6067.752466 3508.121226 3298.610803 4399.452129
[Met5,Arg6] Enkephalin-Arg 386.3166029 469.2161199 465.876125 476.5728839 608.650656 588.6463445 475.3391309 280.158929 401.9455941 428.336848 524.3402502 541.3888687 5581.569128 5304.927139 3946.501915 5649.179968 5793.563047 4920.102765 2597.013464 1224.814227 596.9304355 1373.526409 899.3426736 691.0354403
[Glp6] Substance P (6-11) 381.5690279 428.8126289 762.813142 808.1016732 320.2446024 927.5473258 282.1455982 467.0057891 531.0442546 352.140466 241.1600509 220.5054774 5371.084929 4300.807055 4998.914991 5503.613119 5799.176063 5842.456636 3053.176976 3343.808876 4115.264616 2907.200833 4061.982619 4473.85302
[Glp5,Sar9] Substance P (5-11) 925.5330422 1552.093417 782.1473112 1330.45176 1387.804982 1062.357226 1453.039872 1627.566569 1150.510771 1179.428427 575.0586626 1213.395509 376.2772975 177.1743863 284.8223988 23.33199185 275.7081162 276.3502391 189.0663746 56.80848777 353.6744025 345.5962329 255.3785535 221.4002614
[DArg2] Dermorphin (1-4),amide 3293.053489 2585.061091 3063.742482 3428.878293 2288.570817 4828.223618 3764.593047 5672.905141 3797.124926 4856.039435 3521.12798 4494.438404 2188.532146 2896.417119 3181.417582 2487.738196 2197.448347 3167.513057 532.8455883 230.4984828 6490.822168 53.18473496 3795.571481 7397.772637
[8-(2-hydroxy-1-sulooxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-9-yl] (E)-2-methylbut-2-enoate 340820.4964 349961.8751 332610.8512 340282.6376 342237.1162 319942.2922 415224.864 414774.6661 395468.0967 401480.035 523103.7235 388248.3939 617.4061477 26132.36964 21527.12175 23056.55699 26684.07361 233.5275106 5065.205085 32.49592742 3495.605873 66.97349433 9936.093156 6526.724676
[7-methyl-3-(3,4,5-trihydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium 164157.2617 165871.7594 171286.1475 197355.6917 171782.4983 180135.0024 394749.514 366762.2169 356539.901 410078.8418 383419.0019 408050.5014 2155.645457 527.7870737 381.6775028 2147.48404 2439.917786 16466.57748 433.1000675 349.7148355 10268.82097 626.3206673 128.9153822 367.9087808
[7,8,8,12,13,21-hexahydroxy-19-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.1,(1)(1).0,.0(1),(1)]tricosa-4,10,12,14-tetraen-22-yl]oxidanesulfonic acid 108710.2076 110642.1528 114379.7739 128654.1881 135067.7834 134343.8708 162082.5451 175816.6665 207650.3316 201582.9277 233850.3461 242287.0735 571.4112341 2239.043165 329.4695795 187.0205867 293.5235734 1969.346589 4154.747072 5871.357183 39.10452192 73.3324482 4131.488817 4717.995632
[6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate 1985.154072 3079.657266 2744.285638 3439.637736 2815.201625 2622.300793 4312.443676 6516.816477 5762.312815 6220.897779 7188.603994 6876.73191 32398.8255 31945.08724 32049.40112 31684.5057 31146.1293 31294.8708 117.0437077 23561.23538 24397.27717 24189.14721 24205.75018 24383.65045
[5-[5,7-Dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-4-oxochromen-2-yl]-2-hydroxyphenyl] hydrogen sulate 4846.383347 5311.131554 6267.369966 5778.442067 6404.694923 6477.521941 4737.310099 8881.820221 9371.524317 6035.413026 6775.848147 5014.420048 150.8907897 518.8307735 322.2488284 463.4848737 284.8528806 73.41293395 292.7472086 265.8812501 386.495558 132.9673164 164.4191895 192.2998842
[5-(Aminomethyl)furan-3-yl]methyl diphosphate 15464.48759 13886.09694 4585.366682 15971.43012 6158.773808 7172.362696 15625.86803 18424.55752 17078.60354 14829.31187 19836.43823 19081.72075 23904.85276 19006.53906 20311.02373 21320.34912 12474.40961 19780.00893 14699.94122 12939.46182 14917.17252 13579.09348 13958.2115 13196.34581
[5-(Aminomethyl)-3-furyl]methyl diphosphate 53407.52664 55204.81188 57256.89341 61030.77264 58938.908 66800.21584 62083.14079 63828.09534 85334.81132 78849.63911 83389.91284 82031.74295 124.3067613 139.3707404 5662.479094 81.20292861 4284.2024 5466.090369 80.19440498 131.8163341 2640.582323 47.125228 32.52089847 218.5383695
[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3-azaniumylbutanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate 4817.630614 4662.759721 4027.062742 4665.757003 4153.715259 4902.443158 4787.138861 5305.202016 5063.082934 5417.848841 6245.100944 5754.192774 6835.844164 6199.169613 6011.96854 6362.368689 5400.481229 5294.050399 228.3915974 382.5582317 697.9457864 824.9264174 1515.381951 561.248564
[5-(4-{8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid 5162.83501 2548.021667 3238.531732 4635.616757 2574.215319 3775.31514 4087.601395 1483.860016 3031.303684 6069.745705 1857.633146 3865.836566 13666.69743 14774.24894 12295.21532 13186.78216 13235.00284 8931.48612 755.5768725 728.5473056 566.8747259 383.7805139 647.0676125 819.8397223
[5-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid 1848.584921 767.3768524 1436.961939 1505.059658 339.3810393 1699.478695 1355.427449 1427.43702 2519.084153 1919.418459 2040.582005 2915.671399 243.0702346 228.1066543 199.5362012 124.2701867 213.8444627 282.4737455 122.8069325 87.04171988 241.0555186 207.0259156 112.9779385 141.9253751
[5,12,13,14-tetrahydroxy-4-(hydroxymethyl)-9-oxo-11-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0,(1).0(1)(1),(1)]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,8-dioxatricyclo[8.4.0.0(2),]tetradeca-1(14),10,12-trien-6-yl]oxidanesulfonic acid 1202.88784 2143.911248 936.4271598 2739.455733 2928.804989 3189.563131 3510.806617 4008.174376 4860.911254 3282.923947 5099.680222 3994.827923 9536.42692 8450.800417 9481.203926 11523.44461 9738.985505 10941.51713 11703.96578 11899.3165 11440.42435 12840.42516 11726.21703 7053.464659
[3-Hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 1608.719766 1897.002761 1504.7457 1574.6147 1648.842446 1758.058936 149.0741876 273.7885942 140.9303942 337.9159639 381.6925706 410.6097585 2883.533825 2785.783443 1320.524998 2449.312434 2175.896827 2935.542851 568.7273249 1118.273079 921.7271899 3584.20297 214.3849841 1679.058708
[3-(4-{5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-1-benzofuran-3-yl}-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-3-yl)phenyl]oxidanesulfonic acid 35765.93437 40129.58945 46770.29085 24013.12123 48470.11577 43085.19712 6054.131357 42253.58938 45717.709 7989.234396 39796.22139 40710.92724 75342.49357 81993.87594 82802.57981 73641.83756 80350.30216 78165.26307 2819.066824 1866.501605 1811.740947 1189.975283 2329.577117 1886.799845
[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium 2842.455217 2569.187482 2692.395519 3083.282135 2821.554221 3005.349884 2977.405507 3324.424333 2986.555003 3320.064295 3682.01073 2255.719013 66133.80663 66256.1094 75185.72699 66307.46181 69591.17353 63535.04565 67619.59334 62560.54831 68355.36205 68346.10029 66972.85574 69701.47088
[3,5-dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulfonic acid 84170.19363 94562.33833 92172.30375 89529.2942 82573.52206 96414.076 161794.7273 163487.4929 149687.5243 147566.1456 155055.2206 143240.6733 459.0005312 443.4166348 1050.008508 410.4932342 561.905038 195.2444426 330.1756191 814.6359261 234.7511349 265.2232532 117.8521667 4308.670853
[2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 2-methoxybenzoate 40785.8517 35058.2112 35075.81872 34117.96281 35545.09505 33078.90946 42106.50873 41202.17464 34410.74094 34282.48949 34390.77342 17719.04615 961.739959 99.67355567 893.0349872 1030.733918 309.9902867 800.623003 642.8812273 1466.406723 244.5088881 1065.93284 349.9878421 386.6019336
[2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid 30600.35233 29168.47869 30366.02008 32260.42716 30738.80705 31520.99314 29455.45297 27136.89125 26736.31193 26729.01742 27951.51264 27117.31486 134.9687982 528.6039057 24.22059764 336.1044389 622.7199337 889.3696473 319.254838 140.0588708 979.6079585 998.1490762 284.3283724 662.3801908
[2-(5,7-dihydroxy-4-oxo-2-phenyl-4H-chromen-8-yl)-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid 347.656882 430.6490339 34.30903967 59.68013435 391.6059375 220.8559341 80.52132087 1245.554204 555.1067334 517.6095907 51.92658535 599.273637 8745.338425 8703.416914 7388.661093 8923.640506 7155.440808 7587.044555 20784.1952 19075.75863 10789.68195 28352.60708 18225.31661 20811.53585
[2,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-phenyl]-(2,4,6-trihydroxyphenyl)methanone 1623.852036 2334.812059 1271.134155 1897.474889 801.5552146 991.4580416 685.523056 2027.479069 522.7531475 2646.44648 3088.456433 748.1757643 10598.12128 7814.419418 6947.999944 7895.047756 9395.033141 7852.346497 2821.63446 2310.256544 3125.794561 4334.714314 1793.943927 5963.596776
[1-(2,2-Dimethylpropyl)indol-3-yl]-naphthalen-2-ylmethanone 7283.655376 8245.841098 4383.914159 10048.56493 9744.927944 7270.005323 1886.05082 2606.642769 2677.68626 4524.09776 2239.445476 2621.441405 62715.10316 60328.90466 58741.60099 64464.45992 54746.17654 60644.67867 57255.47262 50011.6802 55893.27053 51441.35056 53005.58633 56742.89895
[(Z)-[3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate 11123.0926 11092.27313 11289.79409 11810.05337 11879.06022 10653.12234 8710.688487 8659.656126 8093.626507 7881.173201 8579.82047 8498.748608 143.1328826 492.6974724 377.7153323 47.3107501 236.038384 684.8948804 157.1015449 97.27841962 79.02326705 94.36570479 234.0623104 427.0227061
[(Z)-2-[(16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl] hydrogen sulate 2029.991508 1481.36085 3096.09897 4139.484639 2023.790752 2123.341321 5567.033078 5956.479711 5530.484093 5698.14102 6606.592894 6149.739545 513.6946874 214.8154938 160.3439828 140.7873477 201.3001048 392.9748753 158.5004491 95.53126811 409.711262 54.5092194 320.3809566 143.1420202
[(9R,10S,12S,13E,14R,16S,18R)-13-ethylidene-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate 36077.91597 113984.6829 110887.7008 96611.58171 104375.1472 108275.0349 190983.7938 362268.881 348774.233 377241.6531 213974.6123 398036.2737 579445.2728 592561.6745 583498.4835 246094.2438 536366.1545 570337.1391 203435.3845 46624.9757 223307.4335 220180.0483 3105.891721 6837.409988
[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate 1893.502807 2488.27654 2615.319689 3178.139924 2369.351081 2034.774456 3095.606987 2304.028741 2364.498332 2573.554801 2901.949285 2672.848756 5599.297009 5992.501145 6705.344324 6129.228793 4948.557346 9672.543833 736.6955554 46.19109563 671.1973639 519.524301 884.6238502 610.496795
[(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate 116.7453514 72.85331523 204.2126262 101.7667528 227.8358044 181.2644666 152.5669316 34.76510794 137.4310144 130.7864922 123.6748162 217.2841125 1685.426834 550.2503119 872.7723891 2070.487027 1421.403651 621.9633258 896.1410784 1229.636522 1625.57221 1824.518886 581.8997979 403.637121
[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 4800.552498 5125.610016 3847.715115 4299.084951 3410.861562 4857.895602 3862.534679 1855.239732 2026.443823 3738.541113 4001.457795 2451.46429 54547.80239 50437.65005 41720.69175 47654.15933 97941.94795 43049.15517 24903.41071 24460.19998 22816.52949 22575.43259 23201.17525 65733.43214
[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 2147.666357 4412.682595 10652.64985 2839.196816 2182.621601 3157.216714 19673.46984 10541.69766 12973.21952 11062.9941 14387.84652 13336.12436 33366.53622 31649.32803 32728.17772 30802.98659 31107.99511 33731.05227 132635.5591 123129.9699 134791.7129 130807.3569 123057.1961 135542.3965
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 48636.2857 24017.96598 15980.18608 17952.56967 18665.51234 18121.12737 22992.11407 21029.02809 17794.02128 44921.9426 26958.41544 3295.229248 221756.0188 230234.763 220627.1682 223158.4802 221605.1505 227244.69 4978.50309 87233.42462 87268.85212 91925.36509 89874.03287 89829.00032
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-[(E)-prop-1-enyl]chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 28507.27603 26352.63762 26228.96395 25610.83302 25142.11991 23579.51994 27829.64503 27160.04833 26812.40598 28814.09882 35015.34313 24806.2442 26820.5798 23423.77314 24541.46814 27514.60026 24088.42809 2678.997905 1411.087698 1296.671265 1405.799112 1356.281722 2516.231109 2929.336026
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,3S,4S,5R,9S,10S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate 992.8218546 1046.853044 790.4573164 1462.644511 1225.397376 1399.442098 5065.984743 4827.969312 4545.999171 4622.58405 4969.473367 4913.372177 778.3080007 102.7061448 62.89579195 61.6096643 64.32533618 256.8005061 127.8719189 61.32379117 258.8753618 70.61556069 83.03849172 28.06929762
[(2S)-2-azaniumyl-2-carboxyethyl] [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate 114.2948573 657.6799149 955.1585373 604.8869446 763.0241293 730.7992493 1757.473493 879.4843612 888.7400664 1555.925671 1988.275574 1640.90973 325.4870684 259.2444376 185.6655183 463.9932391 341.399519 217.1415084 462.1587979 559.8778726 439.8383462 616.6583908 642.6810481 483.1430148
[(2S)-2-Hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate 230.5494611 327.2314055 265.6836476 292.0249621 512.0167535 264.6034304 182.640276 221.9794063 464.6273797 349.0234488 284.8173861 221.6183715 1841.667835 2237.338359 2357.156864 2220.448188 2422.6369 1910.222091 2079.341157 1735.007554 2424.091485 1988.971497 2068.705564 1897.705259
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate 8.933562435 78.34974873 96.48648154 124.5298024 19.71254132 106.8204522 155.9147464 136.9002545 95.07140633 82.73156169 309.1150101 63.13899424 279.3577362 1374.725712 1740.362417 296.0180229 949.5014953 1584.33475 105.3930053 756.1616435 134.3672758 793.5902705 241.9322101 431.6525141
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate 6028.978904 4984.065909 7793.286966 6587.781654 6282.131157 3405.597806 3551.130627 6257.064098 5303.818156 6385.345409 7592.610731 6522.760888 8611.264619 9559.64867 8154.73839 8140.799628 8132.41375 9059.752428 5435.134818 6058.786622 6588.845327 6166.672807 5315.763651 5957.830172
[(2R,3S,4S)-5-[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-2,3,4-trihydroxypentyl] phosphate 5715.922171 6351.329742 6829.142503 6706.115246 6179.918721 6485.847131 540.8733833 877.2808335 211.4587671 596.1204642 603.6174361 274.4857159 196.4185093 28.48216157 230.5552972 31.41977792 24.94863426 228.6607542 170.390718 210.8086376 46.37483335 134.0378841 345.0178865 182.804036
[(2R,3S,4R,5S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-7,8-dihydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate 11035.73812 19464.83607 22453.25292 21429.9979 19743.49792 21253.17499 16178.10339 15315.37704 15223.44087 13884.57631 16133.38676 14735.2846 8465.933376 8449.053302 4567.601946 7455.473297 6945.997658 7924.26229 4441.196625 4076.310234 4870.906475 4459.986482 4742.064921 3982.054995
[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-7,8-dihydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methyl phosphate 5433.086364 6346.259288 6886.005002 7659.823601 6419.406704 4358.012695 27742.4495 28336.57186 26127.72435 26233.85939 30497.93422 26293.5811 330.0836483 26.31628493 640.3676091 680.5501974 488.1497373 187.5570337 48.45560269 24.39497933 173.6946564 56.64292182 77.61231758 46.76198951
[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate 23027.00659 24607.89125 30477.86298 26109.80862 24186.8706 25093.75666 36356.75655 29745.03128 29830.88596 36337.75827 28157.79886 27430.89282 1651.019866 333.9377797 148.0079801 147.6561487 228.8681615 252.7752533 529.5309583 85.50052906 24.78526802 275.451569 1168.232618 997.6861753
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-(3-hydroxy-5-oxohexanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate 182.7126013 185.9064802 322.8290105 168.6461455 88.12365509 236.4997092 82.61891072 96.54272684 37.89938397 53.41803705 138.2441725 82.62326716 42.28055786 45.07807168 23.56845449 58.93429084 48.27176296 41.62722656 35.49804134 20.59073334 7.178708392 14.42995153 19.6610055 5.911876227
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2Z,4R)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carbonyl] phosphate 1088.613352 552.205562 1031.673471 1017.006666 1250.87878 970.2035882 901.0524869 952.3700206 1167.294471 1111.08654 1212.461387 1050.91939 318.7628654 264.2736316 328.9253825 330.5301249 378.0656992 7.222294087 152.9026731 262.9529241 160.7736436 177.6876384 218.5646326 176.0419662
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-but-3-enoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate 2236.517298 1108.530553 2426.970133 1360.15069 2114.023439 2052.8447 1368.133184 4424.441835 5270.96492 3231.510232 3394.31668 3075.080791 178.8954972 576.1415902 811.3616146 334.1268992 439.1673911 276.5248657 718.7858724 403.41111 425.5589286 505.0935998 686.5404537 65.91984774
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate 12089.87086 9813.587382 10167.471 10433.61591 6971.369998 10140.47891 4062.984324 2130.974118 5733.553697 5010.121065 6922.495559 1684.504576 249.1976363 161.3835843 142.0211268 715.121293 143.3790105 48.87534813 329.1055265 29.25764795 575.1455718 132.6742803 142.3981147 433.9395091
[(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-methylbutanoate 28045.88222 27870.85501 31015.72666 20408.86303 31273.41898 30824.56246 28890.18236 29209.78597 24077.89876 27464.37328 21820.9749 22027.47844 11107.29332 11084.33274 11258.14272 12495.04193 11674.24958 11408.77246 8354.515868 10549.86516 7600.926297 5643.310203 7233.905157 7605.295168
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] decanoate 334.7114565 310.9285288 293.023887 246.704929 218.7165316 44.37078454 32.37253313 204.195732 255.291001 28.44871618 305.1129138 33.27820292 4923.766425 6273.403981 5507.291454 6494.546035 10448.03722 7526.893253 1471.115576 9225.988309 9995.347764 10789.88163 10242.42838 10097.9815
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(acetyloxymethyl)-7-hydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate 388405.9168 379840.7162 378766.5404 381652.2535 389839.5005 380911.234 370070.0305 370564.4141 378785.597 390150.9333 390844.055 379846.5875 21882.68213 223.6733045 21148.6079 24768.61944 20316.49602 404.6841179 3889.527184 56.67450059 282.7363668 11286.63109 9418.623855 5379.318724
[(1S,3R,5S,8R,9R,10R,13S)-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate 5589.906515 5152.808472 5991.318636 6400.772532 6054.413948 5561.049299 4545.719607 6781.066441 4309.624638 5182.386196 5889.371098 3713.334598 2659.716271 2153.403824 2477.550666 3978.353201 1226.746574 941.2498965 6085.166807 4821.169883 3215.608085 5277.812392 5198.46168 3704.649995
[(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate 62445.65337 83.75963572 70.69620885 120.6448179 63913.86916 264.3429025 61955.16698 65484.08318 54062.27499 63905.26886 61095.12936 122.1419162 795837.5426 739634.6753 754053.613 715755.4438 561160.1736 639109.3685 391211.6235 374113.6309 411342.2466 417566.0926 359817.0358 420989.0349
[(1R,2S,4R,8S,9R,11S,13R)-1,13-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate 94.92003543 140.1429623 106.9392472 19.68684443 104.2586124 49.21656103 97.15921415 158.3603851 60.87378856 84.96434896 21.06847904 67.10371634 166.0835465 492.5159578 547.0353071 449.2467099 484.7705613 147.5985118 2587.630223 1268.425863 1910.56234 4170.205322 1710.077212 2446.265712
[(1R,2R,3S,4R,6S)-2-[(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-[(1S)-1-amino-2-hydroxyethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4-yl]oxy-4-amino-3-hydroxy-6-(methylamino)cyclohexyl] dihydrogen phosphate 89461.02105 96526.32813 96527.81053 99415.07424 93749.8967 94433.73795 108658.1968 275833.4543 103252.7274 260846.8751 278159.6968 265790.0344 67998.06116 68595.29028 70426.86864 71734.32434 69482.43921 68786.70928 30426.80291 28517.80896 31155.20148 30263.52498 30795.98985 29640.11242
[(1R,2R,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,9,11,12-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate 43604.45944 48221.76241 48718.22114 47225.87271 44623.3448 45926.24474 40720.7357 40747.06981 39222.58576 40354.05996 46734.51128 38172.76105 2330.494247 774.8141332 1743.037379 137.988923 18.61337722 70.29932873 971.5647971 551.2456937 115.0044459 930.2520489 109.684989 1624.779306
Zizybeoside II 15858.3746 16790.90992 15304.20236 16802.18151 15824.06416 13329.69335 10426.92539 9256.832108 8934.382698 9483.157969 3795.681614 8632.241122 23501.04979 24235.00604 18624.74816 24592.20349 23765.14045 22433.31064 3611.53453 3416.379643 3435.849387 3484.936938 3697.439412 4120.519738
Zeaxanthin glucoside 6242.807267 5505.456969 5655.919873 5998.597216 5979.070717 5334.263891 5878.206346 5491.637417 4036.347059 5618.419499 7211.996162 3996.058217 11128.32418 4818.952307 6441.545962 5350.175348 6072.997189 6149.893032 3931.801112 2346.02597 12025.94966 6239.725218 6000.206231 4501.301845
Zaltoprofen 9455.746906 11614.60471 3818.81528 14288.94792 3554.112658 12787.52954 6628.450735 4029.510279 9614.794128 8538.454726 8413.208292 8627.534049 1110.415201 1407.424614 900.4139866 974.9999279 940.3435781 1069.691377 795.8323869 800.3947148 720.6709204 89.2600988 806.8390144 138.3591642
Zafirlukast metabolite M5 9097.557607 11185.42197 7542.740843 13561.57484 10588.36749 9757.609269 14575.15407 17212.54881 15305.43326 10825.0591 22621.23363 19916.42313 6247.745509 7527.062697 10776.65106 7459.440308 4684.942031 9991.485505 340.4473136 2654.478862 4701.142156 3340.784389 4420.777553 4574.476322
Xanthurenic acid 8-methyl ether 3425.271904 3555.692463 1011.935104 4077.977398 827.0581601 635.2442248 7749.82237 16027.97184 14021.17798 14629.97763 14898.48829 14587.75591 165113.1937 136261.9111 165207.3918 140693.4685 123652.0169 135083.4325 14136.45912 13572.44388 14830.64355 13874.48744 14068.82568 17055.13365
Wittifuran X 238509.5327 115856.6168 239067.1828 249117.7821 233033.7983 238094.8794 264177.0001 278663.4923 256257.5881 270294.7089 274195.5636 277234.1841 54694.75081 59636.12126 8477.970321 2341.167935 58192.76094 59306.09788 31969.05608 31215.23553 33397.45275 32606.53485 31239.40938 33857.04533
Wasalexin B 3501.416339 4543.473894 3404.21339 4083.548326 3805.70223 3637.241898 3560.483268 2950.029331 1394.474845 4617.582859 2766.121512 1796.914997 558.2274761 239.5154113 218.6164196 47.29804958 516.6621718 344.835473 179.0180442 133.6453096 81.67205231 184.7936538 397.5931422 101.3336634
Voriconazole N-Oxide 27535.1721 43539.0092 32358.93093 36873.60962 33119.79729 34128.97135 17806.92232 20233.38942 15296.24016 11636.77815 12782.49146 7220.119555 3847.69544 3601.527645 3179.254142 3222.412975 2997.68247 4379.779114 146.7968589 194.2097451 895.4541904 1304.793493 1753.664277 1618.486539
Vitisifuran A 99154.01845 93174.30668 104840.2965 98276.89902 97952.55689 102041.6634 110227.4502 109402.2076 100358.4868 101491.8519 105625.7502 101762.2355 24837.0919 20111.21194 21778.92639 23815.29954 18153.5238 22805.03258 12742.24582 51165.52995 55479.76935 54132.25609 54553.1489 59630.86368
Vitexin 6''-(3-hydroxy-3-methylglutarate) 403132.2846 348303.5679 352973.1112 380768.1071 391605.1726 371647.399 774171.5523 793547.2823 537660.2549 555344.7162 741892.0343 562101.4911 1460982.617 1480473.444 1426158.139 1465144.711 1455495.489 1392179.687 573324.5317 555941.4029 590636.9405 587671.2669 606130.4291 590815.2529
Vitamin D2 3-glucuronide 745.0533748 673.0774762 946.4312733 854.0755706 1249.940576 1064.673353 196.5070166 333.5950116 212.8021992 246.1044775 223.2740272 286.1594194 3235.85231 4049.839287 3063.679558 3564.747823 3896.076483 4160.789397 591.8122217 923.0147402 524.8032435 1153.746798 720.7008677 813.8471498
Vinorine 4834.78252 5648.2355 10444.23391 1276.04119 5065.334915 7038.058436 29015.40748 30000.37421 32389.29913 32853.29502 31284.07367 13368.20619 41496.98218 39795.26503 40615.07877 37653.25285 32468.47762 32989.3161 9744.83528 23777.61316 4071.576307 8061.782674 12030.38389 4318.70446
Verbascoside A 30344.65579 30984.2495 31576.40802 32269.37488 35516.05873 34419.67246 33302.13659 37788.04302 34487.38239 32331.63773 38142.79598 33549.36789 1413.664945 1048.777924 1680.135463 539.9635369 451.1409582 1058.381721 1488.85915 855.3050382 1642.756352 974.8435214 1446.897303 81.78609581
Vanillic acid-4-O-glucuronide 9487.876566 18.44420392 51.21627731 29.89887019 10378.11332 9930.187114 9.319137725 7.921261093 11.02770041 22.17189544 6965.704875 9932.057278 17478.00062 29982.84016 16786.14874 17358.59713 16087.15647 16073.60858 214628.0026 209487.4829 217747.1878 144399.872 215876.8564 204788.9703
Valienone 7-phosphate(2-) 738.2463901 25.42022444 646.4943054 744.8224396 772.3751041 16.06418608 484.7701662 656.5116896 17.65298858 17.2999625 9.179589809 58.9607509 16167.73566 14510.92811 14220.23589 8234.295144 13865.83435 13893.21822 19356.73168 20484.5767 9420.957651 19348.19506 10907.34702 9380.125511
Valeryl-4-hydroxyvalsartan 6309.186444 4384.494634 6116.252039 7198.184633 5321.005826 5811.339542 6859.850751 2506.521275 4266.072781 6411.141959 7131.877854 4512.352782 1550.392438 1226.751069 2146.171825 1861.918864 1138.930088 1332.502835 3444.471302 2620.73447 1976.62173 2116.66167 3251.308121 1332.91135
Val-Val-Gln 331.1097515 422.4351339 653.2836037 692.5402289 36.89835167 319.9688321 558.5993398 22.55964525 200.4962317 280.4229418 11.18430739 200.6896768 5283.148897 5142.526715 4460.757746 5906.491646 4893.757412 4896.729876 19760.7674 18539.64158 20338.64986 20437.23632 18841.07927 20187.90292
Val-Tyr-Pro-Glu-Leu 4.049613857 32.75426308 164.6558371 206.1949664 139.5448963 78.51994063 72.1805315 14.67669111 48.65759788 73.84737512 19.5177622 120.5557825 613.5732266 505.3499582 859.3747124 591.5770157 322.8754822 500.9172687 2575.126954 2496.622455 2660.1855 2698.316279 4134.016815 2310.27995
Val-Tyr-Lys-Val-Leu 118.6672724 12.45187186 165.2332814 18.88292121 396.5935641 18.35429285 247.8033225 272.2303267 8.654896131 321.3278613 580.9328797 276.9124395 7245.100233 8245.05155 7259.543423 9831.649722 7781.639441 9362.238311 13521.02594 11271.40585 10672.77328 11150.26129 10587.3062 10264.47121
Val-Tyr-His-Lys 2462.993822 2655.42219 2098.41501 2380.57795 2757.699933 2343.339898 3105.495777 2752.780362 3295.184465 3289.53533 3015.947069 3118.502723 3235.403063 3494.96391 2654.06397 4150.616367 2073.350322 2190.817543 2744.430956 2469.524318 1424.823636 2419.12927 2751.780618 1596.120745
Val-Tyr-Gln-Lys 216739.9436 224193.6519 218960.4743 236746.3868 229990.2347 210760.5867 236434.2613 242587.6472 231623.5349 207881.0933 256961.3228 241983.8916 3281439.42 3267419.046 3361954.587 3488283.11 3377365.043 2968773.541 4777625.763 4349243.62 4691972.831 4429688.927 4349466.949 4549458.274
Val-Tyr-Gln-His-Val 3219.439906 5979.037159 6045.852228 5494.184465 6795.778358 5921.347779 16220.68779 15939.06863 17594.15136 16259.11578 16682.1689 16068.37184 4868.174511 4962.445958 7154.031985 3862.862576 3455.413375 2275.700329 7535.047448 2726.651824 931.8108766 2373.296235 4761.55853 1348.091922
Val-Thr-Pro-Gly-Gly 1568.015315 1632.08984 1450.891701 2299.516821 1728.461451 1762.016639 821.6499856 965.6777165 947.3075872 972.5598065 1071.07708 938.5385234 116.3021454 41.96566483 59.74887285 25.84334424 9.24670711 107.588984 18.61201501 70.33921554 112.9332151 124.5561386 12.32896849 37.93525382
Val-Pro-Asp 9050.434283 30281.66907 10217.74851 9959.894626 3933.794666 9046.09744 22633.66715 7813.512882 7164.098587 22200.39423 9160.347046 31221.61429 20633.29011 22408.66726 21466.64943 22651.86561 19686.81525 21511.34921 25445.24533 16697.38678 20059.97426 17326.62004 18092.79699 19495.94586
Val-Phe4Cl-OH 2991.522119 1366.701365 1101.264415 1935.779618 3360.878829 3007.806136 936.3848408 1308.539062 921.032587 1213.348051 431.5368862 1705.414523 3219.528255 11361.04674 11700.71735 1940.74382 5515.91378 12521.2327 8236.960864 9199.048171 4022.720569 9193.033615 1049.119361 9918.855815
Val-Lys-Gly-His-Gly 13766.90488 12961.76693 10592.90104 16902.73601 15266.14015 20376.18712 33640.1635 7057.239263 34009.11553 7632.132188 40341.61924 34207.07144 331.2777362 1025.016637 208.2315207 2464.835646 1569.327897 2080.933357 1481.053756 532.1081594 1651.988281 403.2377654 281.7666231 1545.390798
Val-Lys-Arg 5745.141497 7574.846513 6135.82343 12158.72061 7064.142942 8618.247019 5098.29211 6234.263512 8576.379253 4299.41766 6688.452479 105.918092 75777.02492 69739.29494 72667.07384 74500.04529 74554.81141 77455.03858 130395.9751 127965.6656 136399.597 123913.7022 122936.2916 128958.5303
Val-Leu-Lys 6177.854404 7508.339136 7786.692322 8455.02184 7703.207005 7551.935615 13759.73153 12519.97173 6973.045487 10430.42523 13518.48787 12104.1984 7058.822003 6236.890121 6972.4543 8933.627095 5833.838129 7985.424949 3387.542123 3402.786917 2735.793044 2373.545603 3420.027691 2408.641413
Val-Ile-Thr 21446.27153 40060.96287 25635.66869 42556.18452 19434.42062 29298.63675 23184.25124 27292.89579 25468.67264 26303.46894 27660.83105 16641.68789 14593.06547 10479.66265 11646.85719 14590.81774 13236.13398 10777.84961 6240.204045 3574.290181 5863.914565 3314.188942 6511.275419 5094.416178
Val-Ile-Leu-Asp 3658.836493 3909.33137 3276.958936 3039.991759 4931.389396 2933.543501 4753.442485 36956.76313 38438.89179 43026.47502 6217.704471 4741.351216 10857.33895 9894.138559 9035.384081 9733.785291 8220.013154 9538.997134 4405.123562 15742.60948 74450.70751 15862.58221 18360.24242 16707.37992
Val-His-Phe-Glu 11640.3419 4959.965129 4423.430641 4495.856845 5698.192444 5796.044029 2096.253432 2356.345987 2315.548978 3078.104185 3085.173273 2598.276617 2154.613482 3535.134256 957.0671535 2962.362882 875.508325 321.5248629 3109.307009 624.7167472 252.1621958 235.4484193 1038.940334 58.18707599
Val-His-His 3028.762987 3944.034977 3491.757055 39.53081413 4464.325212 4082.458025 39.77187462 71.58918403 2365.491362 1144.838079 1806.162489 2181.874958 49331.71861 49041.53869 43963.69563 55415.43238 44862.38963 43505.15021 34818.38956 31134.87532 33944.83555 32922.18725 29466.29793 34340.02993
Val-His-Glu-Lys-Ala 14469.60248 103.9356962 30.85456187 11680.33785 10680.7315 11850.32284 104.3912402 15625.37202 46.08508947 20264.27233 9.003141933 12284.05515 185892.8794 187397.4201 179774.9481 193142.6174 187757.2199 182605.3776 77112.69161 71663.05984 76681.17472 71594.89591 70653.6297 75175.0109
Val-Gly-Asp-Ile-Val 8364.646715 9024.791009 9405.718367 5326.302826 8816.340812 9370.805723 4495.97907 9281.483144 9180.999352 8817.019764 9643.660857 8878.742485 18185.87546 18943.58909 14740.00531 20572.18061 20471.42572 19949.45343 16987.24427 15537.23379 17912.59927 15782.09344 16863.71055 17576.52566
Val-Glu-Tyr-His-Gln 45061.52997 45998.3547 46349.2214 52254.81605 42419.46076 43295.52741 9397.390269 10156.29067 8277.355249 8816.640615 12622.96994 10196.85209 5304.951713 5559.280213 4513.395839 5666.581808 5261.817476 5397.975888 44.25391096 30.81222572 131.6067073 32.35296016 2618.868611 1923.190289
Val-Glu-Ser-Lys 426.0580138 302.9348127 563.2355136 453.1335376 417.397428 475.5390818 193.9227982 206.0344523 105.7428809 437.1448298 180.7210867 328.7375067 94.87196423 34.88398886 75.64317987 77.53718913 84.78805276 61.99787333 213.0609902 142.029704 116.9347583 129.2984168 39.72938237 136.7683864
Val-Gln-Ile-Asp 1363.494974 1595.652718 45.13548377 1796.001362 107.9333272 1456.159088 3217.258254 1122.993543 1983.873534 2626.338916 2175.517487 1997.981317 32845.4177 32714.67399 31963.47562 35680.42399 33831.58668 31583.84753 22022.28429 20473.96945 24248.09913 23812.2141 23713.61147 23009.13839
Val-Cys-Ala-Asp-Met 26529.00154 31208.89957 31346.08175 30928.62064 27165.6016 27020.30409 48411.72967 48144.31873 46513.72213 53785.66751 56023.74946 53641.41849 806.4921568 2684.019929 1784.576488 647.8353951 1252.144746 912.6761053 1181.997447 963.0326684 286.748133 862.0344686 1325.889021 1821.904092
Val-Asp-Pro-Val-Asn 813348.2528 768193.4406 775042.2655 541.5966893 764374.8827 776144.7748 821.6258282 870282.3638 492.9865645 840402.6451 888558.064 853468.5287 706102.385 701.8905695 4139.459833 2898.680604 678795.219 2849.35363 595855.1402 545560.3193 767.6156335 574990.6798 903.2625372 585657.9589
Val-Asn-Tyr-Asp 98238.51814 101211.8421 95725.21622 105318.6132 99753.02388 100904.2017 110819.1079 116560.1812 103381.2858 108646.4129 126874.0904 116047.1319 1662.080247 6314.646157 3936.546025 6521.346954 5291.150295 6534.254852 7087.491622 5778.924293 4820.974435 6303.169846 4993.384711 2769.350369
Val-Asn-His-Val-Thr 8146.813919 6878.044611 6953.31637 7479.582682 6293.895758 5776.452536 5493.312431 6935.495621 5779.991523 4568.688426 7196.514399 5285.660473 78858.44863 81096.76184 79279.82458 86768.92786 80397.58608 81916.69061 104747.5282 97040.08237 102595.8311 122839.3307 95864.09913 101840.478
Val-Arg-His-Arg 123.1263705 288.2931135 212.8741852 173.8263047 144.1760712 145.6993758 161.387292 387.8025727 476.7649464 353.3221732 293.4900337 502.5882709 3672.093133 4363.79322 5008.148912 4719.988778 5418.760262 4224.620795 4361.586225 2980.847424 4937.172838 3728.593337 3304.970106 4405.142573
Val-Ala-Phe-Asp 5500.368793 5203.821956 4592.248271 4593.665607 4624.297233 4902.096658 7157.15719 6930.449452 6428.213017 6246.176581 6437.877615 6117.441929 7694.64714 6227.351947 6464.049931 3878.655019 5712.543178 5697.068945 8397.269687 4162.938469 8060.559865 7453.691234 2735.880189 7175.120833
Val-Ala-Gly-Val-Ala 1187.608116 794.9377733 1184.007021 1026.156237 839.2854597 896.6779679 1542.064702 1132.440499 1794.07012 986.2604587 1328.080059 1422.086586 11907.7612 13608.32061 11428.51326 13450.13842 14474.82751 12479.48053 7932.998385 7740.591528 7503.400863 8299.060763 8035.821104 7946.020206
Urolithin A 3,8-O-diglucuronide 80341.3457 80386.69445 81204.3793 83679.37035 80081.64528 81336.35315 83848.39933 88920.99632 81778.14725 87186.24048 92985.70209 89487.31594 35198.61912 31493.90419 29793.08769 42645.30586 31217.95403 34314.11694 16508.65769 9300.602299 11636.56943 13402.22567 10941.35845 15319.59654
Uridine-diphosphate-n-acetylgalactosamine 86.36545377 26.75282018 407.0496675 99.58330002 136.9860627 117.1355549 98.85851568 69.9140713 766.4868832 74.10965359 584.6402056 12.30492335 11055.26834 11306.66325 13264.02909 13176.9632 13318.06181 14548.63593 16408.26017 17479.97508 17451.34499 16606.65402 15932.98389 16648.84243
Urdamycin F 7581.254888 5946.640082 8204.350957 5148.797217 8909.511872 9401.73198 4077.785472 3600.764681 3688.76463 5046.628071 4217.252943 4107.134651 492.8267938 118.6773627 668.0348444 388.3519583 1527.772012 714.6580209 1396.861831 1934.933187 767.9829065 376.8178836 1080.217235 1276.168386
Unii-6BK3X4K5SM 249.2664061 230.5648856 275.5554781 433.5135309 611.9764128 382.0634638 54.62889475 208.5793402 123.5526966 226.4553871 176.4227081 202.4046839 334.1624505 20.34964267 384.742458 367.1775225 315.3810845 482.764946 2637.00192 2608.197888 2428.766433 2345.836034 2194.819351 2983.947259
UDP-N-acetyl-alpha-D-fucosamine 778.5107887 1606.47631 333.9815383 1768.271071 947.1141152 1704.240512 3622.121675 4218.35336 3938.33558 5027.179063 5065.475865 4002.25486 487.3424489 272.8437418 248.8748639 325.7411893 746.2647677 218.7492972 189.7210948 96.39147268 483.4116041 205.2274176 173.6537044 436.9304832
UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine 787.5730294 11.71798588 243.5010238 620.0871302 243.3850291 979.8703931 304.0946534 143.8981849 162.8824564 148.8795408 468.2110401 187.1397253 8089.630196 5282.998833 5976.7406 6772.083071 4315.444028 3748.404584 22953.91366 19794.08551 24119.48074 23598.06525 24002.2225 22197.7049
UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid 1255.683142 2479.973462 929.7386694 956.4207269 2514.966959 2390.506816 1383.816058 636.2815388 692.0006869 1121.764531 1825.920789 1745.891763 76123.43708 76657.74576 71682.39492 80665.70024 70659.83185 52564.82201 79453.27956 74143.17205 74493.18874 104901.3604 80005.03253 72571.17107
TyrMe-Trp-OH 30103.04727 30474.39182 31879.81974 30704.70608 31614.88945 31085.96738 53869.83505 100102.3248 52553.494 53501.51066 59191.60563 54645.09575 8541.936024 7454.809825 5742.064898 6463.34231 7201.28116 8158.895247 11133.22446 4971.899649 4981.729696 6350.518471 5858.562151 5207.356495
TyrMe-Ser-OH 15498.93689 11493.14269 15691.24096 10723.66179 15525.91123 11224.93266 10026.46944 7390.018148 7516.116708 9516.491344 5627.149287 6708.656586 92.14126072 1297.42146 247.9969704 1322.442114 364.6013969 74.41815147 59.31301269 536.2580193 191.6446109 259.322976 362.7315397 137.5336313
TyrMe-HoPhe-OH 2095.061965 2297.341457 2165.428025 2358.003541 2170.722641 2138.635081 930.2331975 54.60733761 97.93088147 1001.431512 31.94851417 770.282241 420.8417914 9132.861064 9879.107351 610.5733337 10397.86403 9568.311495 1542.656124 11414.16228 12611.68014 12106.78972 13476.33991 11759.96406
TyrMe-Asn-OH 14281.62906 14883.74547 16346.03588 13863.67732 14330.54731 13235.19082 20806.2439 21932.92237 20057.64225 20005.52135 21880.19992 20206.88852 168800.3424 149487.8343 176266.54 159726.5358 139215.9987 124262.3912 31417.11216 26455.57766 25480.39214 25616.56913 34792.4738 28951.80196
Tyr-Val-Ala-Glu 8493.383022 8497.707166 9168.092354 8639.550673 7843.90125 8554.685378 6659.068545 7416.450471 6942.979299 6320.600304 7875.745797 7541.621969 56814.7906 58656.65092 53677.09797 55704.57619 58025.95188 57023.99025 39674.12503 34560.43769 42383.01939 38331.4357 40049.25344 50679.29093
Tyr-Tyr-Asp 17794.67695 18703.96032 16815.08032 20154.80075 17973.68565 16703.76551 10311.5435 12113.23241 10028.26044 12474.42291 9734.280389 12050.71242 2166.56516 1909.300331 2672.935692 1847.523103 1966.825135 2337.721957 247.1669076 1154.050284 1220.38262 140.6896538 278.5807896 1452.473822
Tyr-Trp-Tyr 12714.64506 8994.955249 16753.90402 5954.47533 19747.67644 15464.05295 13915.14468 18189.06066 19246.56998 16688.62456 14502.68156 21844.16129 41871.06173 39688.77978 42438.6779 43456.314 40654.67689 39882.1486 15126.90258 15512.09989 15105.32493 15482.90683 13797.12585 15715.20151
Tyr-Trp-Ser 3294.967402 2285.166874 3632.400546 3502.729371 3434.919473 3622.228981 3562.798137 9148.06602 4560.591457 3342.443914 5819.219974 3049.692429 2115.410545 45817.49652 562.2902792 48129.50947 41861.16332 44478.36097 30937.3217 247.2747215 797.5792594 30760.71037 29748.43338 180.0293306
Tyr-Trp 172584.8456 87040.98775 148355.7876 127301.7573 159755.212 86189.30426 197153.1102 181180.2777 152908.5352 188952.2167 199343.7211 97946.10147 54047.75938 42182.39774 44728.94591 43455.5545 39808.66027 42728.62978 44713.50246 44047.84319 48139.10034 42462.7542 43879.96826 49661.85631
Tyr-Thr-Trp 110.3450783 598.5895103 643.680336 239.0829911 198.8930066 334.2016466 354.0566481 469.1092043 245.0320951 101.6271068 306.6545088 118.6558353 13760.88635 14712.41545 14854.20051 15157.26965 14001.66276 15236.29491 20959.36175 18233.00136 20347.96764 17480.89021 16734.58389 20613.80486
Tyr-Thr-Phe-Lys-Asn 66.19634961 1205.668113 139.9009975 1080.544272 1079.105395 79.9113906 1247.082027 570.502111 10.37587516 1212.341319 858.8905853 35.09013068 5641.328451 5440.087499 8643.726967 6255.868632 5108.164036 5533.936906 25687.88468 23678.90293 27137.70331 24034.20553 25930.73104 25031.59746
Tyr-Thr-Gln-Arg 20.73992392 417.6823464 227.6258464 447.5864101 29.62849597 344.0036326 13.33282314 41.28240738 371.0878608 12.74032963 751.9022742 228.4263712 17241.44559 18169.74421 16602.50637 18100.39285 17950.31177 21251.65182 18756.73529 18475.485 21339.98481 17893.81226 22483.82871 17846.06234
Tyr-Thr 202145.097 231420.8217 235445.0671 248562.4283 190844.8721 187352.7108 132261.8316 120216.2623 107675.4025 116544.4055 130040.6292 120818.6097 23055.85904 30454.48392 24957.44081 28344.16718 22224.49692 25868.54174 19584.76991 20204.11293 23583.63266 21642.04891 17248.49503 21232.68219
Tyr-Ser-Lys-Glu-Ala 3028.282204 3052.774852 2999.312958 3275.505546 3556.551027 3583.480795 3285.927222 2667.363136 2832.139612 2348.306015 258.9399976 2370.238885 50418.43754 51334.28719 47683.41998 53461.48714 49292.27022 47525.93578 38071.80869 35387.59623 33151.82623 28642.65254 27929.01099 30936.0479
Tyr-Ser-Asp 509.5044032 1142.219077 1284.710279 334.8602799 767.768453 1912.379899 3506.23345 2757.601193 4078.097123 1401.795984 4018.531596 3359.338069 22582.71932 9683.573325 5459.828254 27856.20981 11386.21979 11161.63294 2333.209327 2312.303859 1168.772609 1670.704648 1784.384764 1136.036556
Tyr-Pro-Tyr 36306.76667 35066.02227 36688.44177 39945.88305 32522.42697 38359.15656 58837.11813 53151.43788 47431.03513 54468.79377 55703.00628 50306.50654 11539.52058 9146.296597 9190.205642 10012.99344 9470.427269 7359.859925 6359.700979 6569.262012 10185.75904 9073.363943 8232.016536 9231.36754
Tyr-Pro-Glu 81.99885737 8066.741599 7408.147992 51.3778041 8524.981628 10844.04689 4612.398317 40.13165081 6063.12288 7689.390506 6632.115681 10250.75019 132475.0084 129766.228 122748.0402 135165.1619 122761.1257 130240.6604 220391.6035 192077.3319 222826.6922 209679.732 205690.896 224915.1233
Tyr-Phe-Trp 311402.779 295693.059 328031.4689 310219.1891 284215.9538 296234.8043 449544.6336 434450.5595 433950.4376 459196.8495 494198.3308 418676.7531 147677.3766 142921.4245 136143.1597 139973.0828 141651.8476 141391.0427 23169.05538 21781.06659 22794.41066 22570.74555 21802.9922 24225.40172
Tyr-Phe-Asp-Arg 563.6173945 1331.425486 4263.653984 2141.738504 1141.954501 3330.097055 4815.191782 2814.969851 3714.067465 4465.06912 2300.520588 713.3050978 89973.83412 85956.9809 82076.89191 83867.14074 78184.37615 84818.42001 141279.3314 129022.2068 140650.0598 137585.2582 132190.4081 140224.214
Tyr-Phe 6827.350915 8044.611439 9593.915234 8688.448873 9405.478461 8940.644074 54641.62532 42567.49005 51720.33 42135.19976 48002.1374 44851.49933 6185.187404 6141.941607 6479.620447 7468.460715 6933.182198 6521.921628 734.925776 1751.913958 406.925715 895.1399216 480.5547046 1851.498697
Tyr-Met-Tyr 37881.9283 36144.77952 39410.13668 38587.27038 37955.71242 37354.93094 35882.41751 35300.66595 34344.57782 36605.03114 39419.20399 39294.67244 72154.49729 69828.49994 61852.11865 68219.87639 60330.63056 64109.24246 37979.74667 25549.11427 36567.067 65212.26088 39435.90152 41797.6007
Tyr-Met-His 354.460875 286.8553655 351.0718455 304.534505 366.119144 157.3314762 29.99563194 631.6978328 3.381253078 17.04565769 722.0386096 705.8666214 1904.189663 3966.554582 2437.241877 3320.592222 3061.108006 3283.821086 931.3864142 1528.181724 997.4036049 1439.082206 1140.384364 1541.855216
Tyr-Lys-Gly 92634.11787 223056 263141.5231 241769.1027 214090.9284 137606.4519 36155.14572 22706.18519 7255.516351 16316.23727 16546.43723 13204.42863 6024.021194 1697.654317 4016.232283 26391.40196 7544.571151 6825.628887 2387.566647 10189 2329.597163 10090.59226 7143.311389 5182.27754
Tyr-Leu-Thr-Arg 2483.142341 2196.321047 2081.987122 1486.430757 2761.371479 2525.103329 1596.57444 2064.508092 1089.058607 2602.150351 2427.745285 1649.728349 7051.770183 7322.754555 6805.265933 7629.652188 7179.678527 7170.070427 7500.853185 7209.987408 8493.588707 7538.569763 7781.197115 8038.683956
Tyr-Ile-Val 2068.328162 2892.748034 2774.967867 3046.093678 1884.130627 2896.688332 3021.810372 2965.95708 2087.35399 1592.191679 2640.14274 2392.494275 5006.137761 3858.801638 4957.6427 3551.412296 5065.932607 3695.728434 766.9282151 724.3542882 1440.41254 1020.361138 2738.108808 218.6891119
Tyr-Ile 63585.72438 65572.96474 81254.67402 71012.40542 65398.26562 66143.11887 55481.10897 39500.13518 51528.44577 38063.96224 45128.89654 40947.59331 37029.18349 34918.68253 36017.33929 28855.55982 32649.86068 36094.15604 26882.50556 26619.35954 26673.29647 23570.00332 26332.02552 27737.30541
Tyr-His-Ser-Asp 3285.789412 5637.244358 5469.944326 4179.780041 4973.55099 4607.068109 6422.172515 6297.387906 2615.133939 6218.506408 6853.016499 3392.651119 15291.07667 15806.8615 13157.25298 10301.16959 12395.23301 11407.50325 23984.21342 9827.30621 15916.23187 8677.501067 16716.91698 13035.86902
Tyr-His-Asp-Asp 581191.6237 581110.6534 587165.5721 358.1513196 1333.121963 350.1928075 127.3428231 644977.4158 835.6885683 183.0568719 441.7238599 646880.1602 535750.6957 528472.302 530197.7385 524161.461 515255.0226 517715.6722 412478.8992 389777.0008 403607.7639 400164.6385 400439.3034 403356.1544
Tyr-His 2003.394422 1961.348605 2071.404313 883.7735072 1936.875558 2009.52667 153.4073784 234.450038 170.8930243 104.0386269 302.9347924 237.7066427 64.26757891 8.413207537 40.5230072 102.1568892 10.64170062 18.9297985 29.37959909 5.174795213 30.56402285 7.261408838 9.264547705 15.52450528
Tyr-Gly-Tyr 685.0566051 212.6297345 833.7480269 948.9515807 879.3567047 615.0688986 863.5148482 735.4495287 877.9242539 381.3726184 1541.204018 1069.158826 4341.813418 3812.103208 3574.627145 4337.592947 4472.68433 3162.646503 2072.536739 2230.147799 2068.829367 1566.774754 2292.487784 1601.858857
Tyr-Gly-Ala 72629.7805 65735.11239 112708.5905 112715.4459 105290.1901 105105.0551 21345.05147 21839.4765 19080.70427 24104.69562 24230.684 17069.09994 1278.710372 1299.212923 2682.285109 2168.601078 592.1917558 1769.777847 1129.594337 1720.302558 15.94827122 746.2089981 454.6235443 169.9737655
Tyr-Glu-Thr 23.89474305 312.9558932 397.3451622 474.1322157 401.0050554 246.057808 298.8085231 398.4016202 225.049663 357.5793207 373.5591265 430.2526859 860.9604073 1006.949859 370.8144971 383.8344816 920.6117251 1440.990752 2224.563848 1987.9458 2211.354207 2624.489293 1993.052944 2843.320264
Tyr-Gln-Ile 963.6390157 1571.568544 1438.983959 755.0593898 760.5291486 1173.714317 879.4266084 960.2901637 1117.983777 1260.736139 1717.919493 1796.905522 7730.018979 247.9691964 5507.921865 7254.226809 5679.377188 5961.895862 2622.608468 3077.894317 3035.664904 3613.82665 7674.621994 3304.971735
Tyr-Cys-Trp 171113.8258 185898.1379 190670.3111 392617.0382 180945.8053 202396.3509 94558.41123 87664.17919 87256.71256 91079.91469 102642.5466 91483.255 33.83497663 29648.91541 31750.675 17.93181722 27393.94545 40895.07742 11.57649494 16021.37151 6633.821534 18483.78099 15134.74989 13341.53802
Tyr-Cys-Cys 74601.31357 70458.91728 69003.88436 75318.28653 80425.57971 66248.57831 43089.90355 45323.70485 45438.20223 44910.04631 42500.27256 41922.88126 2451.829883 2011.485787 2694.149787 2254.419286 2270.274681 2881.037709 648.3232395 668.6409431 459.2394285 367.2377875 1526.676539 1050.46232
Tyr-Cys 1000.071356 799.3268237 764.3806472 608.4124888 1419.786546 1198.840008 1866.846375 2188.481571 2070.848439 2082.261548 2293.959931 3732.701685 197.3730947 46.94712597 104.1879085 73.28944695 76.04264425 123.1900274 68.60163677 37.06600088 14.59113156 107.3739035 37.94853795 80.13349817
Tyr-Asn-Val-Lys 1025.579772 449.4366518 420.7476148 284.0730322 846.1600555 91.08385102 421.9014528 279.4213795 600.6567903 234.5562911 291.3272146 169.1972681 44007.05944 41285.41404 44534.92103 45084.05227 39753.76132 40674.05664 81647.20227 76946.44608 81303.74903 83225.00974 78335.06163 83831.71206
Tyr-Arg-Leu 9237.374912 10557.83404 9736.839976 9435.006214 9985.025062 10219.27348 11059.18537 10363.3923 12560.28142 10720.37137 11104.78101 11137.58327 14283.49336 13479.56082 12103.31834 13871.25937 6996.104779 11070.19388 12558.94063 12609.22626 11833.94499 14770.88402 14789.86831 11319.23608
Tyr-Arg-Gln-Arg 270.869321 170.5532975 67.82631188 148.5555168 135.2960232 82.2967226 211.6563337 125.6168104 126.3832696 105.8031709 147.2233147 204.462451 388.3745676 60.27038379 182.3982318 468.8445828 83.63855994 247.9540521 1560.266077 2126.389272 1946.741907 1930.592773 2399.001934 2254.119085
Tyr-Ala-Lys 259.0470919 46.85391329 63.47111981 29.76037055 10.50844968 37.67175126 44.02582742 96.78098351 33.59190941 8.408284885 21.42439166 26.21566503 6226.483611 5922.880787 4539.969838 5772.264047 4874.14829 4807.949869 3246.67278 2924.619741 3544.510199 3144.511184 2849.409047 3152.483836
Tuliposide A 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 934.0025629 410.5065479 930.8303631 1278.752848 1164.851718 991.5364552 2658.295502 2358.612496 3119.563987 2582.888408 2245.426253 3316.81231
Tuberculosinol 99718.50929 101743.0518 112499.4334 303158.4268 99205.17213 105210.7514 93599.58105 90876.507 87312.40364 88329.46837 221047.8988 97881.18011 230325.9984 225920.4276 206942.3727 231196.168 299776.1918 224440.2781 638884.3842 493304.6891 547424.4458 613914.7886 526094.6233 596745.9238
Tryptophylvalyllysine 505.240457 241.4702374 306.5650362 277.8381643 708.7409168 388.1811177 311.2886407 320.801174 416.1545738 436.3175335 363.116952 316.6507111 111.6146731 267.9139189 531.7900873 231.614191 107.370637 266.3809456 4088.611102 4526.569772 4386.720829 4338.688502 4430.907534 4077.100634
Trp-Val-Thr-Tyr-Phe 2099.283592 3488.244751 75.9010862 3485.411389 15.49008308 13.63130239 3095.351803 2447.569384 2818.844147 2055.955201 3177.761954 2410.659282 55306.19097 56479.81877 55575.07024 90278.91692 55999.76513 51389.41057 64938.82672 66437.34623 91795.89519 102915.9582 67146.46061 100095.8387
Trp-Val-Arg 115737.5664 96960.41435 115884.2343 120979.0137 114385.0313 121079.4054 109363.0671 114384.9995 136463.6995 114377.0819 148961.2214 146838.7203 246797.5572 219948.0895 392509.5636 178645.7342 174751.9742 172162.2824 178014.5591 154265.2601 316467.2376 172937.5986 171100.0969 157743.3799
Trp-TyrMe-OH 11842.95021 10708.03457 12344.13525 12532.07561 10920.87445 11096.48146 14324.10261 13113.89413 13000.54196 11065.46149 14589.56411 12523.7466 3027.851573 3326.724124 2941.52881 2943.329866 1945.012329 3674.493483 836.8188625 206.7978532 542.2774633 376.7684076 764.2736636 130.1892985
Trp-Ser-Phe-Tyr-Leu 107.9629192 468.2187346 5791.524706 337.8769998 196.4691503 226.9883621 121.3150049 179.6236831 24.92437601 2482.07233 158.0667569 1590.803833 27798.1083 59072.05718 26911.12045 59296.49667 59489.21031 62630.51062 30837.83005 29087.71565 32007.28569 29536.9549 28921.65989 29311.20803
Trp-Ser-Ala 6670.678531 11022.53454 6265.583057 7948.146443 9885.678087 10066.01772 12093.27803 11999.56233 9882.318284 11637.72043 13355.05865 12942.06613 14741.615 6524.033664 11607.05193 8257.564265 7155.435086 12600.82652 15680.42318 15463.57609 18325.60278 15472.81931 12326.11772 16512.78976
Trp-Met-Trp 47063.40403 50757.14097 48414.36702 52214.62972 49416.37473 50171.30207 54527.69336 54810.23261 51626.44119 56994.85151 61220.24809 54056.17326 14604.94756 3014.013077 4516.511918 12610.55308 6711.431714 6193.220307 4774.219618 4998.484513 7660.692573 13944.02922 4126.669386 8224.898113
Trp-Met-His 5392.093845 6736.126609 10749.52491 12176.72284 10995.96424 11111.61033 9762.288682 11845.05676 9987.514605 6818.294722 10707.16537 9719.178219 26581.82167 27073.36322 27172.07661 27008.48567 24961.39412 26265.09005 102723.09 99105.0907 102074.3322 102209.7784 102932.1875 106859.7184
Trp-Leu-Lys-Ser-Asn 4838.044372 1404.337684 4964.811221 4246.987641 4912.979346 4574.88861 3927.887228 186.8208099 4093.198014 569.1133467 3389.943983 2802.628584 27994.48185 57341.39516 2249.497171 56605.36998 2255.641451 51763.58285 36859.90451 6167.777802 20585.8812 15998.69455 4269.300992 16963.37742
Trp-Leu-Arg 141.453612 139.1620667 153.8012284 157.8362946 147.1158902 157.0744566 48.64581796 139.1084557 110.1807447 160.2843626 141.7246931 103.0503549 130.9576806 97.00245859 226.7767955 228.5571652 552.2895336 451.0928879 2593.079379 2572.585063 2737.08407 2550.112402 2908.249384 2617.28279
Trp-His 20722.76345 18451.22098 19320.47035 21389.44889 20406.02068 18504.83411 21943.64311 23573.23447 21816.21658 21857.9563 22876.7349 25182.81431 11350.8996 10639.68994 11116.0522 10286.19359 12092.82849 11062.64217 4529.210626 4638.655673 5111.203657 4030.369191 1192.582934 2250.188178
Trp-Glu-Cys 400430.3095 400886.2138 415537.3447 410616.5678 396805.2542 502179.6578 546626.4248 559196.3091 392919.4926 533927.2594 419912.5907 402730.3816 78304.82257 79578.29683 77656.56808 76999.95349 73191.09617 75447.94462 27495.09764 17614.48651 14272.10481 27644.16983 12319.49302 29349.37231
Trp-Gln 3481.650397 2149.623548 1877.500024 2611.489332 2363.270246 2127.791369 8566.195975 8228.702853 8041.644118 7393.20863 8288.120442 7725.300957 24704.2304 26653.92886 25679.67459 25685.21458 25719.88491 24377.72363 1002.011854 1178.787037 1512.170622 1853.099079 2099.052034 2616.02172
Trp-Asp-Phe 15385.0331 15331.64746 5459.026779 13578.17779 8503.463391 14646.67264 29057.6489 55226.59704 57319.56998 38422.10502 48243.83185 48969.16348 3512.687296 3425.029467 2502.271433 1699.93975 2402.032243 2870.48637 10072.63757 2177.530992 2694.92315 2151.817592 3351.512138 3677.086077
Trp-Arg-Thr 454.1036806 19.23121718 73.21046717 396.4279882 756.1736913 19.66838899 292.6202191 3007.107254 28.19157107 3079.106027 10.0527873 94.51814799 46411.62639 36695.8101 36939.17145 45295.8256 41432.8115 39415.097 6612.122252 5430.844189 6384.948897 5944.972519 5592.696554 5985.683344
Trp-Arg-Met 4754.472421 4634.863566 4883.319816 5373.366136 4424.435477 4540.145798 13566.53433 13321.78696 12602.0583 13431.22719 16134.80791 13199.53575 74357.86141 51485.33632 53709.66777 57802.15231 53927.1785 52402.14732 15102.56406 10517.54953 11737.24054 11694.29071 11215.59821 12252.62288
Tris(1,3-dichloro-2-propyl)phosphate 28679.1296 28964.96236 27292.19426 28286.74057 26923.5512 25408.44117 26756.17236 27127.28553 37414.71564 25783.10264 27134.03651 26824.43884 23457.68426 24597.26712 26136.98928 26057.054 27310.56431 24489.17711 24177.52996 26405.52083 25483.22438 26360.3208 25939.56236 25822.26891
Triflumizole 2173.082757 2636.342788 4037.670791 2167.34162 3205.358047 2465.696378 590.0224725 1812.262902 1083.671485 682.1043924 1752.615857 537.327843 10842.26197 18765.45857 9870.938738 17403.535 18850.95862 16336.34158 19053.46191 27368.67088 29019.74518 17805.76106 17948.92625 28383.15744
Trandolaprilat 1888.281312 1619.871266 2600.511046 2207.895772 1738.944024 2144.4986 2231.358549 3310.791181 2520.455889 1692.339901 3213.173423 2568.228861 27139.55396 58359.03507 25976.71798 69273.3071 63712.8559 27330.79674 51449.5959 49232.11701 52317.47697 48421.1183 48246.20931 50576.62584
Torvoside F 400.9633712 327.6577061 749.5598211 397.1236811 487.6372328 247.3638091 717.8243235 345.0941927 245.083577 1453.45265 257.2352286 51.39051356 11997.27335 14549.03932 15008.3838 15824.53279 13580.15727 15036.82437 9544.771186 19002.42065 8174.542486 4969.160611 3851.354932 2160.553629
Torososide B 3535.076443 2964.385365 2623.816866 964.9905835 3446.935152 3415.617347 2323.756729 1864.367066 2225.730879 2375.320646 1327.904629 2132.87984 69.63109108 372.3909689 22.07207053 36.99109743 264.8059095 24.72894043 349.9090342 41.00418615 231.2512796 13.28413415 226.566287 32.59748376
Torin 2 1645.335479 1893.501468 560.1494391 2585.663359 1865.604251 1924.124981 248.0962988 345.3952382 25.08238705 41.34947463 212.5435734 328.5016773 222.8199654 482.8829104 185.1769992 198.2414556 202.0651998 426.5625698 67.35790529 102.8146936 158.0963938 30.92214291 80.72317918 56.58045619
Tiliacorine 3490.8853 2913.974235 3297.778421 1956.741684 3373.077309 2501.46842 6032.009838 5624.262178 5391.325958 5446.5042 5592.545164 5270.186582 3958.823426 3247.096514 2767.265813 1430.859633 3131.013905 3143.382319 4687.798115 4420.179427 4776.654321 4094.949758 4891.907799 4593.080305
Tiglylcarnitine 116423.0426 123544.9056 115833.6631 134445.5259 121889.1105 123873.7848 121018.1305 104982.4463 111361.61 119381.7892 122568.8663 114912.9304 70146.66263 87213.34067 61039.08361 68962.89467 64935.71322 66299.22862 47098.45272 46622.02495 52897.8264 50879.2325 51867.6636 51049.23756
Thromboxane B2-d4 6601.67901 6206.368973 6737.185333 6585.996338 6614.805095 6069.177857 6305.26579 6126.096716 7758.728057 5767.412982 6461.161875 6099.487693 8665.461779 9277.342246 8465.189305 8633.158591 8951.558883 9898.739624 7602.314595 7027.967935 7353.605527 7183.549137 7292.287872 6932.749471
Thr-Trp-Met 157676.175 134054.3786 188021.9649 132949.6567 185695.7787 130894.4048 112229.7249 95070.05445 135952.444 102655.8668 493375.4051 127056.5144 265213.5719 242114.9705 283688.587 224344.2694 166411.6501 258544.5206 761555.4994 168067.6823 953207.6995 213880.7088 779859.4053 213563.6278
Thr-Thr-Gly-Leu-Ile 768.8367576 506.0701536 948.7299354 633.0696568 491.2234714 751.9939064 194.2630479 189.7625709 827.4455663 602.5891022 1058.384696 658.6078354 7360.232557 7866.911782 6603.003995 8103.710977 6628.461933 7650.65642 4450.590504 3664.182177 4388.856627 3421.3985 3254.038744 4037.449605
Thr-Thr-Asp-Glu-Tyr 47.06000027 62.5545397 61.32399608 158.0223549 67.60808447 122.1331835 336.7390566 92.01141166 256.2008436 131.4146379 43.00984242 12.87861044 118.1205845 12.70578702 88.10673092 91.12451843 64.99159405 328.6754916 2561.251816 2440.887358 2724.326732 2402.416245 2258.295409 2551.629254
Thr-Pro-Asp 6878.594108 12002.89159 12532.60566 11470.13986 11694.70043 8370.701121 2368.570486 3343.122455 3811.303807 1559.814284 6767.137977 2832.07994 63020.82898 44298.92887 57655.88813 66071.78015 59293.21643 41414.92332 90370.89811 88782.42274 96210.8963 91801.75942 90285.44948 90768.3569
Thr-Phe-Glu-Glu-Asp 252433.5812 262205.8335 249193.9762 273858.3363 235093.3247 258342.487 143527.3265 134657.9763 128347.0814 136099.7215 147723.4238 134621.2967 5695.099031 371.2067983 1172.347185 5727.12696 2180.303298 9104.968996 3929.181597 2312.764742 2162.13106 3560.881639 8552.39325 2192.401183
Thr-Met-Asp 12201.39918 12016.75039 13540.93394 14487.26875 11768.55073 12514.15331 7910.681188 7889.575564 6730.399336 7714.883977 8989.677695 8133.396434 91.96093567 402.4392683 19.7246745 43.37334202 58.18991686 56.27585507 21.53277305 21.60583787 421.4514798 429.1316322 3.378481795 486.3986457
Thr-Ile-Val-Arg 4007.578091 4267.772393 3628.329707 4085.801796 4842.981423 5463.986138 1981.61433 1914.908581 2267.423447 2782.854969 2670.914916 51.78197503 56214.81402 54692.94171 51463.91324 55399.06795 52654.03808 54170.9543 38410.74974 35342.83999 40071.55415 39681.74908 41227.86507 36949.68683
Thr-Ile-His 855.302682 1480.621416 1756.026591 1390.735977 1605.741383 706.5907374 2191.173375 2685.268789 1456.650722 2142.089502 3001.930793 2199.358374 4147.448155 4066.620756 2585.852739 5380.204147 2137.306632 3373.071677 2313.121695 3522.48608 2265.281429 1674.527434 2444.363923 857.6379636
Thr-His-Tyr-Arg 469.2415637 476001.941 441.4374746 419.8732188 225.3235381 971.161721 305.7360404 528316.7672 508887.9505 699.2410969 33855.63298 2911.786984 31795.21865 33572.62114 27333.67461 41671.20825 32051.13938 28168.71243 20359.21924 5550.818521 20082.03624 14888.05449 11468.74328 17535.99725
Thr-His-Cys-Asn-Gln 631713.3614 650476.8424 639014.9638 678797.2569 596004.2116 621026.7804 563349.0613 591447.318 548690.4094 546329.9143 638172.7697 592758.2762 40932.98431 6011.813376 31528.82536 34706.11712 37431.51022 3260.293011 41024.70202 28448.78418 43458.83039 36184.15456 31570.01211 41104.60011
Thr-Glu-Phe-Asp 861.0852506 718.9829471 647.2734055 817.3682285 763.9339603 923.0474043 234.7387964 179.2543271 209.730652 324.4360593 283.802295 532.9676028 10.65965369 4.190963422 12.84625088 28.92685065 98.12163135 5.466500937 66.60008816 47.14374428 71.35392982 5.649723945 19.36054448 3.034718332
Thr-Glu-Leu 4973.125094 4913.507944 5814.056875 5192.271621 4970.680574 61.67944597 13962.00237 11260.90577 10704.21952 11065.95668 13164.94792 11947.06442 43124.73753 38749.34437 40278.66782 41634.97249 36371.9291 37619.4333 2455.410407 36658.22075 42194.7564 39094.48188 39503.97009 40447.52466
Thr-Asp-Tyr 3161.32087 747.3383415 1882.722526 1600.774436 1011.986147 3165.469453 1425.360389 3015.299096 1150.702194 2502.763756 967.9281788 2119.533027 255425.1624 269060.8469 246435.108 270092.0487 263997.7922 262314.2804 564765.4666 533683.5464 575959.6964 543479.803 526387.0823 562877.5478
Thr-Asp-Glu 2906.476478 3004.739582 2789.679547 2858.823644 3784.281559 2997.66366 3508.41572 4386.416203 3839.798902 3711.353393 3660.829339 3831.7138 17144.88002 17501.17923 17210.68803 17411.41231 15643.36971 16976.9857 2120.246092 2239.048355 2439.07382 1881.996721 5412.577298 1829.14692
Thr-Ala-His 6290.847132 5014.927976 5173.49525 5336.594077 5817.502489 3196.548804 4218.602392 4578.116542 4537.927653 4601.548762 5330.755243 2595.538484 474.7075179 405.6470998 452.2994147 264.9756863 474.1907491 449.6639683 743.2246952 300.5499256 265.3040791 406.4770114 817.9916038 211.134893
Thr-Abu-OH 17501.87037 19705.25294 18429.36882 20166.22629 18379.40807 17852.25311 22112.52564 21373.14154 19373.78549 18608.05765 21249.95125 7846.768618 633.0180957 92.93062762 132.4566059 7448.245387 194.3104368 154.7840535 373.5327106 535.3396796 523.4908884 1366.806313 781.4723727 1594.002047
Thiosulfate 241543.4001 293666.983 294951.6076 201607.0411 325202.8401 212203.1319 351988.9211 265479.8761 443483.2763 294719.1917 506298.232 596782.8493 688836.861 593239.1224 624646.0307 644715.2025 346964.8448 618719.1995 325442.2833 375840.5669 364921.879 709196.1978 331622.2428 634863.248
Thiobencarb 6693.383387 5760.089754 15919.18265 3977.259141 5249.894105 13062.55062 6649.960971 26162.27661 26104.94254 24984.12638 27764.09614 11868.87658 54824.37483 56549.43855 34805.00699 47730.1991 75551.16261 51323.00778 4407.958225 723.7451233 13935.0202 759.6546767 3398.000457 896.3190436
Thiirane 1385938.103 1421484.385 1362911.442 1414511.364 1329425.437 1385314.629 1204332.096 1281402.623 1175279.002 1251962.307 1186633.811 1221669.063 535942.3987 561108.9737 536943.7765 518296.7936 510584.205 506983.2688 442586.9345 428869.9307 442621.5329 427362.858 442218.8324 424783.8789
Thiamine(1+) aldehyde 311.1118331 1061.457038 1047.041625 876.3654283 1479.891096 897.855201 1469.270534 380.815056 770.9306609 1203.860371 627.6529621 504.2875645 6811.645879 7147.042051 5781.860813 6786.080382 6177.714516 6612.592165 8849.46808 8732.939703 8954.519759 8833.881453 7848.664208 8922.974756
Tetranactin 6221.856019 8503.48836 6682.126492 3745.722274 4239.267164 8928.1256 2946.325241 587.7326658 2729.745686 1656.302137 1561.391202 2570.932942 12907.98777 15474.72754 13512.11704 14779.1026 15524.70449 15531.463 3858.37837 3332.16052 3375.642685 3678.265998 3144.682897 3770.825625
Tetrahydrofolyl-[Glu](2) 142070.1839 132165.163 133718.3818 138687.371 121191.0969 127806.7805 168023.437 147901.8765 188143.306 158439.1575 186058.7391 141333.3339 62841.56665 69643.50179 62743.42052 67523.04443 58265.27093 63813.85868 13140.21181 10085.28061 11289.77078 9752.209337 10743.7657 12046.73831
Tetraethylene glycol 20799.42469 12403.68243 22072.88146 22925.31763 22219.05645 16273.90147 10023.86939 3249.885308 4416.296017 10666.09978 9215.567873 14713.34695 469.3962067 551.3386219 818.3213318 1524.479919 296.6236196 682.0172798 367.1997992 419.0096125 478.2725733 289.126856 382.5707968 175.9536451
Tetracenomycin X 2054.061841 2012.524223 2080.582689 1845.188683 2032.872331 2031.889439 522.9259979 348.1469392 807.9315568 173.1248802 74.88182573 300.7893532 15.9161971 11.94509703 79.10251739 22.72970655 61.62749513 21.56891177 26.59552504 8.102924612 8.404173192 2.38931976 5.964627783 17.09921406
Testolic acid 112.5989666 277.8289124 217.1876273 203.1693773 183.0962748 225.4225373 39.04255336 195.8607566 258.7326762 111.4985711 97.42372869 100.2387324 3991.887953 4025.781046 3662.355183 4122.225482 3742.880843 3700.333087 4859.73051 3071.758957 2908.539714 2833.063377 2900.110691 3012.587739
Terrestrin E 547051.6756 544577.7189 542117.5527 531426.6257 544791.3271 523173.9539 505717.2945 515097.0447 479437.7634 468595.4292 450703.2831 475145.1221 405327.7687 450543.982 417201.479 423230.7758 399996.1332 392300.6303 172681.8204 173232.4225 180338.4186 175058.9531 183119.4796 194557.8034
Termitomycamide E 10354.88238 11213.93966 11160.9514 12385.05164 11169.19553 10432.81946 10045.00817 10244.44534 8602.38309 9203.503658 11272.88451 23338.08249 415.9916004 704.2114108 265.6091139 647.8682322 321.7727605 439.8712 56.18265063 1199.129358 555.7080915 89.01579201 32.69186198 33.16559584
Tenovin-6 32004.29269 27494.71078 34709.4578 27199.41135 27003.54323 32843.23999 39052.64072 46576.19752 45626.55311 44603.93671 54315.77214 47281.28798 26910.71603 16320.53919 25171.55521 13966.40299 10369.02075 17012.3372 12117.16771 9532.019699 12009.3105 11086.25056 9663.283073 3440.271494
Tafluprost ethyl amide 25907.89394 29393.28574 27284.78354 29907.98986 26882.30247 27440.15602 44442.40776 38152.85188 41740.82842 44082.86968 51486.61554 4282.916617 6679.906582 1537.44604 5541.457794 5679.916701 7262.218231 5313.614386 2838.794281 1229.599266 2135.533831 564.9531227 1946.728986 3325.345653
Tabtoxinine beta-lactam 30802.32874 31147.61625 29480.34368 31343.64579 32654.32344 28954.51091 33323.00147 28927.71223 28426.54762 31203.53861 31535.84122 29459.70829 279.5570213 36.83449729 446.5606089 105.3241225 160.5347663 136.813516 45.85500768 30.90433756 85.19529754 48.94563112 64.16207243 29.81839022
TRIPHENYL PHOSPHATE 18698.63725 17943.63926 17922.8571 18099.1398 17520.2199 17605.08416 18323.95395 16928.8982 22976.50195 17198.04334 17288.1044 17696.88021 16045.71498 16218.91242 16871.64578 15896.36423 16418.76828 16108.67776 16267.96383 16675.52823 16009.6463 16896.94652 17216.45644 16798.85259
TRIETHYL PHOSPHATE 118785.4796 122724.5419 118979.4828 316068.9326 280546.5704 293486.7718 282200.6294 314675.1356 274401.1101 277759.1508 296359.3891 682043.93 5209.159844 728.2608233 762.3583821 348.6692174 4375.21879 2042.424479 3778.007048 3250.05272 3678.03176 5020.690697 3846.58132 3846.801646
THOS Streptonigrin 158533.9145 155030.0638 162349.4344 165128.867 152350.3253 164061.8301 218789.9144 206657.1112 211258.9902 216434.2806 229679.0272 215256.4235 20033.92868 20609.12936 19633.26277 20720.27446 20850.05385 25649.60305 13667.52534 9610.881826 14670.78654 14365.35741 13730.1612 13674.39487
TG(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 423.7054648 577.0120408 620.6145343 425.8153114 914.0304039 790.975188 3443.126659 2718.82173 3123.245824 2629.974272 3408.965265 2492.39942 934.7983681 415.4462683 603.1273892 849.440233 710.6369027 948.2486709 789.137259 799.3967044 410.7871964 640.522121 997.9590341 1338.382882
Symplocosidin 14203.72081 16998.41331 13669.63454 16665.74793 15891.81045 16671.12856 1231.819625 1363.823145 1446.500896 1335.219708 1274.99873 933.2057922 340779.6001 316667.1912 334630.1841 324834.3779 305608.5749 319858.6628 113825.9601 113420.771 114876.9309 115988.5616 118188.6361 123165.7575
Sulindac sulfide 3713.285051 3579.894211 4197.909124 3872.246829 3687.586704 5950.632152 2996.855455 2507.89958 3229.0816 1545.798731 2547.561739 3098.545545 68.89138009 301.9916297 39.02008025 115.4072559 230.813827 195.1008843 125.1618371 410.6233172 117.8869693 66.38390515 80.85032121 251.2340936
Sulfoquinovisyldiacylglycerol 909.8100375 489.4286747 890.5113665 853.4421427 1033.582681 726.6945033 1059.574728 938.7462405 1121.475439 1248.260887 1604.720512 1817.029164 2114.658432 2331.98815 2096.656416 2241.659419 1913.450205 1979.299053 1335.122981 251.0795536 368.8249708 674.5708474 735.7024608 346.1948905
Sulfluramid 8014.707064 10261.43037 8659.621364 7268.936011 6894.768473 7848.533384 1016.45687 3259.213769 3597.913112 3331.618564 3231.697972 4707.4163 7087.076171 7419.154498 7046.812965 7760.073049 2130.315143 7594.537047 3915.666365 3860.018202 3494.776901 3455.938143 2437.712415 4673.730174
Sulfinpyrazone sulfone 1487.303336 929.4949941 924.9506338 646.6352398 692.6692629 502.5191675 113.7618723 37.79666427 178.8296236 151.3466649 161.9786281 224.1217108 141.4420915 125.4190809 6.591865652 48.80087971 190.2768598 216.679648 64.02432198 107.8084916 124.6597763 84.04677989 9.78140579 87.79704771
Stylopine 17495.63142 16552.10009 17187.04761 18594.56698 17789.30409 17744.13015 11504.89999 9761.059993 10294.78757 11065.77832 13140.14473 10567.44084 188.7649213 216.4474617 251.6506498 1808.373632 2119.58629 414.0438455 276.3904983 193.1253587 626.7571978 297.1020915 438.3473021 245.1127378
Stipitaton-4-olate 34484.81173 34069.82426 34375.79226 37285.40046 35949.9044 35634.4531 30982.29065 32343.0676 29392.55422 35141.5937 31330.18206 35168.41321 2493.373752 1834.416468 259.1204784 363.4394479 1955.72176 1696.068547 4900.475501 1959.762383 2230.339459 1742.596409 1734.305398 1930.766694
Sterol 3-beta-D-glucoside 29.20285696 41.91526211 44.84304048 20.90326356 49.87521986 34.19754612 33.7104356 31.41468457 10.71417258 34.19382035 11.5154138 24.43366931 2373.062384 2118.890564 1584.360744 2464.467576 1987.073052 2295.715264 17.17145681 86.39638759 44.11421831 32.25927914 72.99651885 37.07312848
Steroid O-sulfate 583.5108272 636.2956154 713.8181268 693.3189783 611.6847672 776.8990854 33.06607093 38.98596372 29.04775248 35.98014034 62.26730934 11.04250553 74.14705367 92.29161937 42.82402011 99.17411604 163.5710031 149.8386698 151.4019777 134.195809 164.8102555 193.4146477 1.708946181 230.863378
Stellatate 32.25657793 19.8068249 24.12148056 22.65499557 30.04188802 36.04209343 20.62115653 31.33341306 44.18211083 29.67982191 66.40024526 36.25354174 92.96470221 65.23467096 100.1331126 148.4635559 90.95831269 229.5891696 144.8971003 222.6398376 116.5138174 50.60226577 225.6323696 140.4078776
Spinorphin 4658.846061 10664.14592 6039.689724 2421.031426 7484.851424 4906.803913 4715.250768 2821.892523 3599.994399 3908.024157 3599.750121 4204.914582 64001.92427 62680.89384 67599.89513 66289.06347 60277.39412 61425.62858 34047.99172 32738.95945 33610.32277 33995.95576 34741.67057 36701.38572
Sorafenib beta-D-Glucuronide 5125.743629 5213.069003 1297.104651 5653.035279 419.9327693 1908.186803 507.2537622 12306.83133 665.2204589 8681.749596 22.86229618 7591.152122 69115.19609 79307.56465 73141.79258 77326.06459 75376.49707 53781.76403 220560.1107 208143.2589 220538.1709 213891.3189 217310.9783 221356.1209
Sophoraflavone G 17128.26286 34807.23431 35681.07983 6934.994584 14811.96792 15030.26256 42617.50582 33566.28347 69208.87166 48403.19746 35402.10646 49605.32036 5315.622123 3504.472363 3746.006699 2425.156886 5779.427085 4035.704161 2182.247701 268.3357059 2506.389144 1937.164985 327.9903016 406.6223607
Sodium 5-(diphenylphosphinoyl)pentanoate 8209.571642 12120.4768 6951.079581 11799.10996 6257.497797 6547.109106 1529.19539 58.31581292 6327.176029 284.9080132 46169.58611 335.8407626 25126.04642 22167.90558 28336.38345 22685.96704 13368.64011 20803.56583 762.3957853 4135.801299 3684.281861 2263.272424 4803.798879 4358.471539
Skyrin Glucoside 15384.23355 15996.83633 15503.59266 14913.71071 13907.07459 13986.21109 7585.144834 7964.969007 9650.186102 7435.822578 9383.519778 9127.405608 4227.206613 2051.53038 2234.353173 594.0132774 2937.398665 471.7594221 1984.320182 2465.566987 3023.737947 1724.189021 910.7292441 1565.374105
Skimmianine 10119.8152 6708.380976 8064.8038 8536.487583 9283.390393 8136.037869 2487.234002 8437.684303 6619.561777 1942.234656 6293.691704 6821.416226 7705.780008 2977.983369 4016.121421 8058.856711 2718.740694 6099.822362 1958.484801 313.3133244 1476.386278 1215.63141 3226.804288 2908.073406
Sirohydrochlorin(8-) 88223.12579 101568.0402 112957.5077 88465.95226 92530.67253 132499.1703 127793.8966 100988.3571 51854.30769 96735.06123 107117.8677 102300.6966 141.9775998 4744.079002 184.116104 30.6860157 2013.372643 28.41295628 77.84267286 1879.955034 2627.363511 86.37532906 281.9974606 1368.152472
Sinapic acid O-glucoside 3050.740911 16496.13969 16043.65321 5010.387348 15042.54979 18667.73803 5023.175116 3317.461615 1139.54793 3806.825436 21572.53847 3883.664805 59449.48593 52884.78438 78790.3407 46377.46215 52199.3584 50973.51649 139677.4704 130402.1 98811.70561 106221.598 93927.7829 141544.1519
Sesaminol 2-O-triglucoside 15734.02882 18414.69003 13333.61111 18912.94674 15099.91286 14831.73017 11351.36427 11747.51362 8255.055898 8523.765869 6289.919544 9924.789371 414.0070969 60.71367466 37.83353856 198.8947227 1270.215827 787.2914344 439.409284 212.9499556 513.8168783 216.7319827 308.7935828 193.8075397
Serylseryllysine 10697.40769 4569.061133 15784.08962 12451.82543 14334.4295 41887.85802 15429.94165 6582.76957 4878.874435 6121.991157 11986.43918 3770.553016 16876.96834 14696.3799 48630.23407 12506.91311 20713.10518 9599.573529 10200.11655 14788.21298 15327.2138 13271.49748 10643.48055 11937.56548
Ser-Val-Trp 4912.984487 4693.138584 4539.587048 4398.414935 4151.059747 4480.560985 25917.77695 27214.98987 24661.07635 26908.86826 35602.73721 37858.25631 492.779391 120.2937818 145.6457827 316.0921364 338.9848565 221.1208763 250.586063 184.4188884 105.4661576 429.9806084 430.9743102 163.2922945
Ser-Tyr-Val 11.64964092 16.0337311 15.42659044 19.42696472 3.2685448 15.35214248 29.57563329 15.99747161 20.67022808 69.56925392 33.19149081 66.53030285 682.9788436 89.68258229 584.2038202 595.9077902 683.3863722 766.9338617 25.32055059 43.5592394 32.67562362 136.7607954 26.57117308 45.31746502
Ser-Tyr-Tyr-Gln-Ser 28.67978738 15.3435839 44.74805905 36.90906119 1109.264275 30.48272302 140.6128119 753.5569286 844.2271989 14.50388803 775.8470244 994.7909237 8189.065884 8197.379531 6571.293215 9197.445477 7432.541047 8726.119675 13214.50713 11653.79314 6463.918619 3776.519122 6766.105241 1200.142755
Ser-Tyr-Glu 14227.39864 13967.99626 18946.82334 14640.18176 17397.99522 13789.51489 16019.38404 16411.29267 12379.37346 13259.11764 15211.43009 7859.613707 46451.20177 61447.10091 47901.905 69944.20938 45241.34214 58101.78124 239536.0657 252859.2939 244347.385 272164.1712 206628.8406 266699.2499
Ser-Tyr-Arg 6470.771444 6066.237841 6262.427196 6862.438129 6479.585968 6598.216715 13050.01733 13441.78449 12772.18126 14136.35198 14157.60473 13913.77274 641.0748253 325.6377449 316.9907306 458.0361939 162.5560698 469.9363981 1635.415031 245.3199201 1318.667222 784.266979 1224.679767 75.15536229
Ser-Trp-OH 695.8308418 559.5481063 185.8065059 444.3394007 156.9709768 827.6461281 1142.430526 1055.024924 1972.400011 348.6346969 509.9371581 193.3857024 26203.59722 25064.28841 27946.12565 26170.34346 24721.95047 27956.03917 38705.51876 36373.39443 38704.51557 36498.43935 38038.30694 38589.06397
Ser-Phe-Lys 685265.1573 654615.3296 750889.8768 1021015.871 696444.1817 732177.9979 550147.1373 531977.1075 489737.604 509267.0715 574815.6923 535002.5852 9722.923282 8743.172333 8648.611989 9121.312711 8691.17177 8546.183913 24126.37686 24197.51759 25892.79296 25452.65221 26922.61648 27016.99259
Ser-Phe-Ile-Asp 17164.21041 15497.51159 15681.32737 16031.89819 14634.52057 15646.41078 11509.11061 11277.80894 11217.0548 10950.74316 11210.67409 11696.93112 54130.55903 52846.27982 47857.62504 51272.98189 48793.4938 50492.72664 137999.7017 126132.8357 134188.8718 130509.0292 134082.0707 142208.7377
Ser-Leu-Val-Ser-Asp 1487.780011 1483.01847 2831.838713 2963.717248 2244.587363 1611.395254 1399.227375 1181.714806 1186.190383 1583.853386 2126.95782 1125.327924 10053.14807 10660.59176 10007.11719 12336.06627 10809.95269 15138.89594 15995.99768 14529.80668 14810.57843 17927.40624 18419.98663 22400.29267
Ser-Leu-Leu-Ser-Phe 449.2567184 341.9469487 520.2101838 245.6719211 688.2274982 472.4536092 279.9478802 739.7115101 444.7293077 885.3816071 267.463762 35.3636442 3906.017359 5311.471457 3927.073525 6364.898181 5409.479859 5972.769321 2233.401457 2727.323003 4383.889853 2017.128093 2320.20805 3036.673306
Ser-Leu-Asp-Cys-Asn 34532.09901 34163.20535 30551.7846 33843.14434 32645.17555 34074.58207 39290.75188 42365.03442 39975.65171 40689.50604 48010.82904 37640.89572 15762.32524 13307.8182 16070.07336 13224.97853 14977.88484 20293.04004 16895.77317 25487.08195 15428.34837 20237.56812 13494.80414 21273.67207
Ser-Leu-Arg-Glu 1905.779699 1645.94373 1493.256571 2167.153723 2092.596487 1317.913716 197.8316296 231.6144909 277.3861329 173.7562378 374.070227 493.5064945 73.91481434 150.9526884 133.8158336 150.7955018 94.71638945 181.6807259 69.53682396 66.24877533 85.38453877 32.76517426 68.52976223 50.93296993
Ser-Ile-Lys-Gly-Lys 54477.80544 54763.7718 52111.13805 52813.45757 52861.956 52000.62575 55954.37875 52401.93999 49479.58509 53949.185 55703.74305 51086.11266 46533.54253 47034.68755 48878.74062 45345.14899 45183.17187 43855.21617 42907.97327 41102.45395 42086.09221 43521.18054 43769.18103 42375.37996
Ser-His-Thr-Arg 1035.643886 1286.136415 1918.425651 1089.286088 967.6412128 1472.391006 1236.311149 1503.617203 1312.9401 1783.696681 1454.097837 1416.382366 18475.29937 15673.10177 9918.878158 19431.9978 32039.98512 10989.55785 21166.75462 17904.51353 30032.35069 18572.271 19164.60752 20535.25092
Ser-His-Gln-Glu 151.5013032 71.48817344 106.9343044 101.4888397 160.601216 108.9152074 41.20593472 152.6448189 175.5937628 160.0784986 149.3743489 207.6269097 2419.230471 2311.504471 1957.568986 2014.061129 2268.524342 2041.939338 959.6481718 1236.664457 650.0323595 1150.747225 1219.237364 1486.537675
Ser-Gly-Val-Ser-Glu 2859.517367 2205.921177 2872.360372 2545.81098 2939.872124 2379.489481 1599.733539 2763.541585 2181.96336 2719.932392 2755.296679 1509.757056 696.1277986 974.3194694 568.4648505 673.8973759 1178.632387 1673.209651 1414.061541 6549.936513 6857.152301 4913.857746 5680.86906 4188.006071
Ser-Gly-Glu-Leu-His 772.1827225 838.4769211 1010.088379 794.0886138 1224.497766 1550.457843 761.4472348 546.7514511 1092.34575 986.5971211 1246.742755 958.7418285 5743.565552 6755.435052 6633.162384 5746.819812 6627.160064 7568.624479 9405.428027 13645.34206 10589.13104 11556.63118 11501.85129 15337.27028
Ser-Glu-Tyr 4802.261762 4965.287879 6977.295872 6317.904637 6013.36156 4610.819518 11231.77552 9849.412758 10288.82288 8874.578291 6882.853507 2106.901432 24393.03382 17948.81361 24993.48408 20654.22569 19734.96496 20922.23368 17309.69596 10391.38451 8499.306843 7855.389167 8594.352831 10558.48014
Ser-Glu-Leu-Ser-Met 14923.90044 10339.38995 13434.23347 9727.151394 9727.34721 19093.75008 37673.03301 36855.42739 36461.0022 37355.20357 42578.82266 36459.49431 579.2732284 573.0246296 978.2123772 360.3193802 895.0034435 1197.620887 475.211558 2051.046311 2904.744412 402.1189273 412.3359624 3589.985418
Ser-Glu-Ile-Glu 3632.621607 8263.101708 5481.612459 8179.767747 7641.506367 8491.151081 7665.900294 10155.52025 9033.134632 8495.381029 10105.14866 7256.478435 25052.13404 22926.36167 27332.97231 23789.48108 24477.24147 24943.81857 37671.77736 36141.33799 41440.72308 39829.58676 42730.00526 41346.29494
Ser-Gln-Met 46517.50407 39784.20269 41957.41819 38886.73274 41350.3213 40059.44203 42872.15289 42902.9354 44751.32284 40404.38491 41238.43125 46349.31652 28347.89855 23443.07014 12937.60624 14668.4865 18671.18166 28155.59 8812.843047 7714.529232 6197.85035 12346.62766 10077.98912 8745.13127
Ser-Gln-Leu 293046.8077 264032.9702 244158.69 400610.346 375054.809 235121.1847 156153.6994 153291.2856 143857.0962 147889.2769 139526.4627 133129.897 569.8645284 410.501322 183.7716006 1678.583325 1743.100102 1135.044965 247.8393318 74.81267453 131.1022862 175.8143666 58.67232988 56.03758988
Ser-Cys-Ser 122948.8482 124368.9027 122471.9711 127952.6002 124666.2344 117839.8436 95725.4311 93655.57566 86187.56632 88028.69413 90991.0546 88426.73927 216.0971724 5824.097153 639.0560242 8769.386865 8040.564392 5040.125306 336.1512106 1753.774498 343.2034773 1466.173422 1560.811336 597.9201527
Schisandrin 1436065.726 1196396.937 1522791.698 1474950.392 1415677.019 1527153.465 1188701.826 1158782.407 1530654.752 1279551.685 1560630.408 1544401.579 2451793.694 2119885.898 4630206.104 1617477.76 1643166.242 1554701.031 1965578.121 1649193.747 4045831.257 1934636.544 1942270.554 1678970.7
Safflower Yellow 3325.711212 23304.97579 22533.8747 23964.75907 22866.65232 9211.462108 57221.05044 59410.7954 57632.60473 55779.45519 59116.44958 59702.40563 1186.502535 1510.962659 86.10169044 1750.568373 48.87664962 1528.050829 40.20144489 1352.942345 1271.110456 39.98989654 82.94210444 157.4912979
Safflomin C 46817.42417 55120.39786 46887.39083 57492.16793 45820.28956 46322.46013 75650.6352 74353.05874 70171.75989 76267.68922 79606.68669 70292.71875 16636.78809 19618.5463 26078.70983 20484.7018 4958.387095 25086.30016 9818.999194 14643.2311 2120.677667 9216.268082 896.7026656 10140.90356
SC-1 19455.64825 19712.16779 19623.46674 19164.26582 18017.4552 19305.01616 22529.83859 16917.95492 22555.76662 21332.32371 25083.44019 21776.34902 44099.40415 41452.4899 25684.16554 24599.285 20888.42927 25235.54202 36826.60146 31417.16906 34249.7991 32171.47719 35273.06475 30009.65729
S1P Lyase Fluorogenic Substrate 6650.535193 7211.871886 6490.500751 4722.545807 5323.660069 5897.281295 3679.451572 3612.521569 2734.965034 3020.585466 2485.353524 1680.443801 5012.753891 3522.52116 3563.982195 3782.892515 5188.846616 3811.527173 20264.49388 11097.54068 19905.90659 22272.73156 39821.06196 20973.74046
S-Nitrosomycothiol 761.7259259 1989.655424 1771.318255 1350.31952 2251.265836 1594.536567 2481.815198 1350.304731 1632.50102 1573.053625 1855.35605 2274.841141 456.662052 278.9609171 61.67429846 339.6572459 435.0416379 61.37744451 365.319871 278.8146857 337.1263698 161.4973288 168.5967906 172.7412398
S-Furanopetasitin 1113.072369 639.4722772 1587.432069 1756.253015 905.6713464 1246.922614 888.567594 770.8063226 206.9566147 1164.321578 1041.112189 1108.348928 967.5612902 1555.536261 398.0793676 1221.345788 1223.372825 890.0696975 7073.690748 6856.629304 7180.05377 5959.460367 6225.023497 6288.111184
S-(p-Azidophenacyl)glutathione 878460.0539 893536.513 880003.4924 916087.6007 861052.5393 882364.3172 1009908.519 975402.9682 923507.5997 958360.8702 1030601.965 975802.9599 386505.835 367376.8412 371479.6845 379604.8851 361639.5897 371640.597 100829.9915 94792.83584 103974.6965 98076.24658 97368.76965 104358.4717
S-(Formylmethyl)glutathione 5070.900149 1946.7923 1925.361735 2080.303504 2041.290264 5190.247894 633.3193401 2767.823097 665.792537 1157.27578 21607.39281 1710.288659 12572.85053 13731.21939 10331.70629 11345.21707 6590.115424 10898.18858 7706.592557 1656.098635 4202.288429 3060.333213 7801.939672 9388.408069
S-(5-histidyl)cysteine sulfoxide 21966.15926 23390.935 24675.02004 23906.44178 21845.13507 22810.02528 7732.188675 9514.369752 7742.995724 9577.351147 7681.114669 8312.533756 268.7744963 25.76945986 186.6223588 129.2781799 336.6213787 39.07079697 479.7849265 1145.28114 456.2551424 123.7630369 293.94821 49.04929805
S-(4-methylthiobutylhydroximoyl)-L-cysteine 5720.852999 6331.329129 4845.245502 4870.629699 3868.536358 5238.810859 67.45517243 205.4433691 58.96755493 129.7763893 2478.324879 48.22441577 6237.643202 7115.18351 6643.292326 5671.563022 6773.47047 6960.589867 7584.242869 8081.188587 6573.241543 6329.076154 7969.470028 7151.903592
Robustone methyl ether 37.07742056 122.3870025 42.96903427 102.8278569 589.6960351 285.3884796 26.78690397 389.2659657 37.43134711 61.9795775 804.2879702 738.7998353 12172.37938 12815.33521 11229.0367 11933.45946 11867.31927 11981.54728 2208.875695 1995.078329 2137.924137 2459.312788 2148.011699 2718.520187
Ribociclib 4515.422873 4949.745765 4943.097865 5064.585232 5322.659685 6215.477703 11963.3649 619.6044104 11925.89789 12633.65126 12398.45956 10010.24662 1539.577108 7105.941139 11094.18523 1290.025954 10554.84449 7767.707853 7935.314411 5445.948298 4503.642898 139.402826 573.0670225 5133.188248
Rhizocticin B 2274.147991 1697.482621 1843.004701 3721.964508 1405.845814 2074.216753 2149.601711 2524.391678 1218.635999 3418.960991 2263.557756 2554.951338 8045.590739 7342.224206 7047.125511 6990.790724 8017.40108 7707.790308 7856.449819 7451.802087 8696.428622 7661.523479 7846.407347 8740.454472
Rheidin C 38390.64752 54839.35528 52801.89988 55124.7798 49636.05949 50822.70802 170224.1321 160947.8021 153406.8627 156850.2473 167924.2704 181178.7012 12695.29917 15041.26686 10268.48735 6817.701001 8575.071364 9760.435876 7450.76989 5851.459999 1179.032437 2132.513733 4091.066289 2244.537772
Rheidin B 68944.89249 61768.40169 57446.03675 56288.24489 56342.00561 56012.22878 32822.2142 38699.84841 31074.21248 25410.32284 24450.59818 23497.18399 16971.65891 13028.15298 10623.38694 11375.19912 11453.02804 11669.52907 7073.54452 16.69222688 6425.587547 6669.7659 6616.529912 7541.818824
Retinal, 9-cis- 280.2828152 256.1189632 228.10786 502.2189825 400.9325144 493.7256072 1253.570563 1530.822685 1440.681071 1229.244425 1842.919713 1746.657906 384.0134145 61.96689325 411.9657132 770.8895951 314.3842537 416.3947931 213.6023124 208.888424 112.3998962 316.4055038 118.2094427 271.1752093
Renilla luciferyl sulfate 163104.4904 154544.8282 146898.6092 160902.4231 149853.9915 138514.0152 287351.5409 299824.2764 258182.4181 250973.0839 351590.9101 254025.3781 14221.62625 10527.00634 107.4274261 91.6478618 15047.06489 9071.025612 2394.84118 96.11962656 123.7617599 2781.612904 6139.390268 2501.532907
Renierapurpurin 123.7380141 25.45767237 71.21188473 61.17761355 84.20311321 14.16808203 51520.55736 51730.36384 58.45294747 93.74319969 15.40801971 93.33692695 59776.79593 55909.01385 57056.89232 57217.10263 53624.17925 56545.09175 10781.87547 10377.28261 10287.82024 9803.453341 9481.754296 12011.60892
Red chlorophyll catabolite 10.28637428 363.5693871 271.6623251 23.5982384 818.1108906 217.3513922 612.8496651 598.5541371 634.8359371 954.3289322 742.9513484 781.4240769 4943.169422 6774.50379 5705.699188 6514.821788 7029.432858 5987.338206 4171.364318 3063.708527 4098.50849 3740.673713 3392.704925 4441.688981
Raucaffrinoline 110092.6275 117787.2061 112073.5441 120541.5467 111977.3019 56779.90934 83123.10194 109139.4552 188425.8671 13641.94334 222824.2493 201222.3265 66441.02763 68449.24804 67234.68183 31900.50734 36443.38014 43780.54374 28608.21836 16576.55887 16675.04009 21646.01475 30154.57437 16542.56494
Racecadotril 153239.4291 153576.1632 162164.2419 159023.3922 154013.07 157223.6838 97330.13186 92894.45055 87870.53361 87833.81379 100224.6645 89915.25992 10439.87864 6572.459379 1376.297471 4640.21248 1188.337499 7263.210732 10133.71998 11009.73126 10311.08882 10305.10164 581.9844208 10553.94103
R.g.-Keto I 5521.437299 5468.097905 5892.847158 6883.967795 5936.264477 4192.324531 4113.441244 4076.534329 4034.121751 4328.898036 5202.123022 4715.602625 5225.548708 5337.141963 4697.166464 5480.741669 2851.239217 4569.196705 6078.177885 5062.750366 6678.368459 6066.086661 6071.137605 4115.712354
R-4-benzyl-3-((R)-3-hydroxy-2,2-dimethyloctanoyl)-5,5-dimethyloxazolidin-2-one 5239.850132 5124.656655 4624.870358 4689.889159 4385.952429 4774.749678 4011.906731 4538.409864 6322.461721 4354.824782 4316.786994 4832.067864 4780.844614 5249.984862 5264.031973 5255.826989 6604.839001 5659.930393 4418.791141 4647.282669 5029.142019 4504.077599 4465.247062 4309.258451
Quercetin-3-gentiobioside 3349.316326 427.0210054 1787.572221 799.029729 7110.278155 2333.421614 1513.831245 963.1353982 4577.681332 2145.253767 1336.395512 1621.121806 53397.41164 46193.56677 55139.38643 52801.3254 52740.54888 50892.95678 8179.672421 51384.19481 58605.75539 57700.572 59560.38602 61747.28028
Quercetin-3-O-(4''-O-galloyl)arabinoside 779.3410971 2358.759394 3079.47666 2783.263303 2744.829649 2417.21422 3725.659281 4985.153903 4011.116528 6836.251182 6813.702188 7312.582583 168.3378023 44.89033162 281.9681803 471.0934506 67.33569391 229.2331575 35.53824472 155.3097716 209.6734835 84.16969409 64.74547828 287.7931677
Quercetin 3-sulfate 68238.24931 71552.86823 68820.39316 72669.81073 68532.71189 68147.01098 54151.64337 52811.97968 51321.13791 63126.11962 54232.84173 53234.95665 2677.05021 2675.994795 2268.553256 2569.517258 2332.282709 2393.055616 169.6287514 847.2174669 149.412003 754.8113844 219.5996095 392.2916008
Quercetin 3-O-alpha-L-rhamnoside 6485.563633 14504.49427 24392.81497 16307.46829 19083.86481 5133.329233 16269.15598 21760.68868 11335.08381 12158.6483 18209.54194 1283.130533 114978.0212 115480.0576 111714.145 115093.0494 113069.1445 107972.0382 111020.8293 108218.1359 114654.6694 112462.1908 109158.0361 115915.5145
Quercetin 3-O-acetyl-rhamnoside 1924064.714 2089582.322 1896812.17 1947472.997 1914099.567 1955096.242 1860746.48 1801261.551 1703927.141 1756187.201 1977363.931 1795097.856 1792.223707 1494.08703 97991.77976 105715.986 2903.761427 1133.351736 2027.168129 31882.61533 727.8016807 2573.636859 533.6025177 1533.706402
Quercetin 3-(6''-malonylgalactoside) 396.7358495 2167.211107 2056.100016 2458.250563 1985.597616 2490.227214 4110.851876 1259.437962 1314.813645 531.3944771 1048.748979 3710.561303 15295.36954 14862.81515 15857.39567 14874.57947 14629.91215 14576.77777 2689.88396 8640.942301 3389.472481 1340.64622 1426.006241 390.2911625
Quercetin 3-(6''-ferulylglucoside) 14929.27543 16188.0678 15224.59098 14026.37037 11368.43345 14475.78978 21315.32516 21495.7754 22209.41315 18490.0587 22819.08603 21057.88398 20110.31309 21887.50439 23019.28246 20826.85677 23629.58851 18443.23254 13972.31876 13254.8322 15414.92614 12467.00182 13031.21559 16410.78945
Quercetin 3,4'-diglucoside 3413.318715 3663.453743 2375.83794 2063.429084 3102.821314 2713.783164 2321.995236 4244.816595 4922.850007 2330.350398 1253.68673 1716.385242 331.7751613 2863.820918 127.6880246 101.299454 550.4886501 287.9358469 472.4444934 376.8934184 988.5197931 163.4398717 76.61289889 79.59233331
Pyroglutamyltryptophan 500.9980441 917.1641728 503.7535708 1066.006518 830.3118944 1374.005421 770.3674486 352.5435598 501.0938578 436.6429354 588.4945093 795.5944373 2190.281951 625.0306154 1640.354821 2568.813587 2254.409388 424.5261415 1902.883603 629.3009415 1015.510445 2229.174448 2349.069504 1973.344632
Pyroglutamylglutaminyllysine 1180.336721 1433.730276 1853.21126 1444.089144 1370.091075 2281.266464 3512.906925 4263.480846 2423.221763 2847.175427 2189.41565 3986.327564 3576.137805 4464.099163 4391.888782 5089.524178 3088.864225 2628.513837 5832.985035 8385.363455 6489.94519 15742.26832 9267.479668 18117.81054
Pyrazolopyridine analog 2779.928199 2837.071957 3770.42376 731.3847037 2604.655836 2539.633189 3117.302774 557.5174112 782.4662003 3144.847119 721.1451782 1869.180569 81129.7715 93354.42472 84201.45226 103785.9786 90684.82467 86171.68874 139089.5607 128035.4163 121958.4665 134053.2485 126724.5337 118238.8258
Purine, 2-amino-1,6-dihydro-7-methyl-6-oxo-9-beta-D-ribofuranosyl- 121.1125994 367.6580061 352.3499446 290.621953 150.4952084 170.1253566 74.93911299 35683.08802 82.16358301 36.79073302 87.16236351 92.59396081 15136.07649 14414.33966 16180.16304 13436.72178 13104.24279 14175.04307 3773.06052 597.4197556 2477.105168 1495.708335 2971.909341 1160.278094
Purine Riboside-5'-Monophosphate 1088.52322 1001.545098 1549.844628 1745.334513 794.3485889 433.2951987 9834.656476 7283.196455 8622.551819 7379.702114 7219.629627 7220.124096 6181.338517 2619.112093 5074.870601 5481.268357 5329.678157 6900.250293 5897.584158 3863.013493 6206.350142 4412.080828 7486.205671 6896.83337
Pumiloside 554.2820666 207.9119928 280.5142829 1132.867512 52.20292142 51.00288341 253.2154248 618.0379684 867.9577721 598.5390865 269.5673037 609.9394004 7851.619961 4256.504477 6742.388053 7041.703684 3293.931827 3085.377477 7207.344598 7981.292294 4553.11329 5625.81914 7450.522423 7132.505724
Pubesenolide 18.37800744 42.4108675 200.0378904 255.7391277 780.4944278 143.7729641 67.29212504 27.42574165 73.22978032 644.8754506 648.148658 131.4745533 13374.65563 14175.1349 11964.13849 13828.60798 33681.47709 14357.79801 21883.03517 21505.29555 22673.71958 22062.13024 19978.78718 21630.33468
PtdIns-(4,5)-P2 (1,2-dihexanoyl) 520305.966 486777.6212 481184.5377 505175.4738 465689.5114 503018.502 375920.0576 373081.4738 365611.0522 409231.4484 426275.7864 407727.598 142075.1329 133898.5925 150123.2726 143417.2801 133024.769 134736.6563 109750.9673 91653.75417 101913.8515 104734.8489 100939.0621 125.7210461
PtdIns-(3,5)-P2 (1,2-dioctanoyl) 20126.20694 20265.27739 19838.76867 21972.78287 19578.86569 20284.17258 26839.26802 27040.40668 23904.83545 63722.52829 32930.11605 26935.66954 132.2182358 93.94066811 119.3739241 1438.878048 441.4212546 299.0805154 1155.234129 1056.84512 58.3895203 41.5208235 971.4937077 9.601714302
PtdIns-(3,4)-P2 (1,2-dihexanoyl) 326589.1382 395178.7468 334577.2857 350529.7212 302679.7815 358735.7144 320974.8649 310819.4163 254389.1905 271090.9829 293293.062 281286.1799 91395.96305 94047.77272 81462.97597 95305.47785 91671.69273 89510.47998 35290.37227 33003.74195 35256.77913 34434.01828 35627.06088 51240.2236
Ptd(S)Ins-(3,4)-P2(1,2-dioctanoyl) 47593.07517 46070.4248 44972.41321 46978.13031 72667.75131 44079.02762 60282.03223 59716.88698 53781.80675 46378.84427 59591.4852 54591.30779 4421.265002 613.6539713 21.44259406 3764.640034 3572.987286 2621.248498 3221.549252 3649.191846 4772.568175 54.36960661 2793.057392 34.38079197
Protochlorophyllide 4550.67979 3422.251054 5060.869829 4689.607857 3646.990644 3093.877965 235.4877124 376.9481593 774.9236881 565.5687893 842.5304782 727.2021607 18812.39457 21091.93923 15460.41371 20656.33202 15726.03534 23337.11812 25500.0773 24039.24368 24838.47891 22882.76352 28311.76154 27358.96914
Protoaphin aglucone 213.5238606 1971.069785 266.7069131 80.68285236 178.7301056 105.1540314 68.13033595 88.19051505 416.8820916 42.59632779 236.4909011 45.46508847 51557.93565 50868.01805 49768.58126 51772.34045 48427.53922 49017.69734 36485.5916 35218.56245 37518.40957 35016.12806 35119.43443 38373.28487
Propylene 27574.49269 26206.92786 27606.1719 26523.44801 27871.63757 29146.07836 43762.69616 43853.6522 32956.46197 12124.49258 42654.78748 41759.23222 345479.0058 335477.4386 336517.0405 364082.7679 322479.0937 211330.4805 64291.60022 68498.72181 62668.98814 75010.69225 61453.62346 60895.48806
Propofol Glucuronide 882175.0333 726353.4427 722351.0745 744606.6778 853982.2874 980314.3429 689587.6985 703572.3779 71779.9957 874166.7421 525069.234 15614.15479 1386588.734 970737.61 1289531.17 1049766.387 1392428.926 1296598.195 195946.2745 285035.4243 280171.4175 286079.1302 234082.9575 168907.7275
Propionic acid, 2-amino-3-ureido- 27162.11269 27539.29971 26244.20415 25990.70336 26626.26275 27215.98885 27257.29885 27838.29339 27066.79061 26782.42769 30190.72476 27264.98005 255.2096005 87.58844605 762.9791685 3523.948957 494.4790535 1739.953848 525.0166832 320.646173 494.3638866 1528.572879 1030.084084 461.3014673
Prolyltryptophan 99270.09081 103324.6095 106765.564 104158.5428 97962.68439 122103.7654 175546.6914 176286.0538 198992.2576 176918.4406 188905.9053 174179.5955 93763.9819 78372.26725 78055.83287 79320.47767 75766.04957 90688.6995 36248.02857 33596.2245 40905.61446 36462.41144 36961.72976 37978.88946
Prolylthreonine 6849.603323 6712.458103 7476.334959 7143.499019 6053.807747 6549.365735 8513.773487 8270.5273 8373.392056 8192.306738 9059.579541 8289.893276 11481.76476 10665.42316 10334.01841 10963.65367 9761.361903 9374.395265 6201.752961 6755.27269 6035.985002 7396.918909 6820.822833 6020.587162
Progesterone 3-biotin 5162.178949 3664.74854 4300.471617 6088.216667 9.151440707 4800.275916 3261.58492 3173.429328 3160.123274 2454.587337 2727.238773 3350.947946 32321.37908 36528.43945 29752.25608 38951.02494 34780.88868 34750.04509 46798.6159 42076.19655 43795.09791 44511.62467 43981.42714 44359.11309
Procyanidin 3040600.386 3454771.591 3178886.892 3029802.076 3027004.434 2841121.274 3829366.338 3736120.67 3455719.897 3296731.557 3684676.541 3701043.049 168868.4423 149831.8949 145507.7925 162149.9324 151168.1597 156406.0894 4861.674902 56915.89481 17946.98495 19080.80682 6849.696251 2648.6544
Pro-Val-Tyr 1520.498328 464.0149676 180.8866788 1597.506393 138.6752446 80.95887237 824.7392625 304.5112406 443.3195951 462.3841032 1375.199669 994.3618942 38224.66582 41888.60485 37431.58776 39056.65095 34898.08506 36826.36893 28264.27065 22975.84477 27923.67076 23296.84803 26847.30358 24726.06268
Pro-Tyr-Val 817.5789017 612.5476913 543.2791387 706.0845595 674.9232992 416.9335569 1122.282619 782.5636047 778.0902475 860.5308801 648.0229384 1140.48413 7148.83589 9305.144067 7765.651972 9826.126781 7910.114199 8852.490159 6301.674161 8336.121091 7239.803462 8423.069792 5833.479653 8372.204787
Pro-Tyr-Asn 6303.690925 6042.219946 6064.521271 6224.030346 6008.628514 5487.078926 4193.251788 4533.574351 3485.341044 2709.657993 4883.425252 4875.946921 5524.813605 5705.713549 5119.196605 5357.125434 5828.087804 5603.392211 826.6551664 530.6605717 389.7546037 757.0814726 1059.431866 358.8176141
Pro-Trp-Tyr 1995.815104 2565.069522 2327.372421 2248.403397 1814.736995 1926.114556 1699.332086 1099.435889 183.8794029 1601.027836 1610.427834 1309.268091 23192.03443 21156.17228 18968.52445 11026.99476 17802.03088 18798.11542 6555.597646 3820.753976 6876.043489 5605.949457 7281.341565 7132.839278
Pro-Trp-Gln 13987.0923 5685.247062 7756.424287 10985.02172 11758.4166 7199.229734 2847.087606 2088.803367 5355.716486 4669.832319 2620.081613 2735.602396 226.152006 87.70562697 151.4091098 69.73833639 127.0894063 94.37582932 61.61465911 108.1694768 71.18037966 135.5290302 80.61624749 78.3140798
Pro-Thr-Val-Asn-Cys 252.8338529 174.0170348 246.6907187 134.7586227 198.891052 176.5144998 3896.541815 4136.975128 4161.508496 3474.576536 5377.513059 5209.411679 210.6898183 297.5884397 191.4006328 222.6500831 291.1654069 113.7810718 202.8879962 86.99854916 94.47228324 63.38371455 52.1455246 7.142560802
Pro-Pro-Phe 12041.51418 11655.9417 12879.99321 12303.34466 9740.272573 12747.50136 20313.78122 14223.45596 11970.18518 13221.48349 14980.90528 12654.17018 6242.642468 5532.851093 6848.215057 7513.806618 6639.438676 5777.245432 5698.216973 5830.113582 6396.663768 5382.789036 7326.217976 5196.403823
Pro-Pro-Asp 1162.491482 935.2928654 1007.308539 1319.45232 1570.300099 2010.113878 984.82447 1453.229469 1406.46428 298.9350536 864.5158088 768.0558408 19209.06486 13018.5293 12900.35457 13547.94958 19231.36185 13316.06682 6819.663022 6282.835041 3508.959865 6339.617037 4530.681949 3213.065782
Pro-Phe-Asn 63811.47686 62637.01545 63418.22809 63655.81409 60812.63108 64879.33167 45698.99307 49142.55322 47321.25336 45253.11207 41556.68122 44206.21713 287.882285 2528.369804 808.1772891 1386.069747 1682.420248 3391.1065 177.3093487 1934.496729 3049.954635 2013.499219 316.7101042 95.82896398
Pro-Ile 56390.51382 64563.53566 65629.16687 65734.64105 59902.18599 59905.84973 82457.9974 80160.34482 73309.85678 77636.12514 85825.89478 79705.10203 26545.85017 27457.19487 28290.70189 28911.88316 29416.93001 27317.82177 27861.46165 26750.46562 29140.56966 27919.00617 26996.1149 31321.54288
Pro-His-Phe 75153.44975 70270.29773 70497.58858 80968.44022 79370.69141 74753.03362 74817.13893 68361.13904 62955.74232 58585.54094 71085.66077 65381.24625 12444.32423 12132.30772 11795.83347 11557.53639 11515.92439 9958.051312 6313.907565 7239.718603 8145.020736 7553.233131 7585.943739 8277.530545
Pro-Gly-Val 2339.758389 2719.891338 5829.926259 5338.145788 5250.227339 4262.968892 1605.85649 3057.583518 2211.74938 2342.176034 7753.759714 563.5238308 16812.51802 23367.60155 15001.9142 18004.97143 15609.52875 18398.38607 8673.123543 5637.343984 9226.804163 13651.14828 11312.80268 7429.31398
Pro-Gly-Glu-Cys-Leu 24119.06286 21320.28275 24038.78547 22614.53963 21444.71435 21527.13409 50583.47965 50171.82319 48695.52027 49885.29097 55639.86336 47636.20414 1213.562978 2220.762074 27.65358852 540.4312538 1355.133034 944.9744268 81.91938202 930.2116335 313.8521085 419.2618527 124.8860648 1876.535398
Pro-Gly-Asn 786.8351099 360.9972176 712.5024359 221.2365067 675.400017 206.1364984 15.9420741 214.3064452 402.4292388 403.7921376 255.0998326 367.1837123 2448.876933 1677.440805 3282.176791 1989.875389 3532.284592 1841.382935 4286.781809 7913.964529 7778.801985 8285.269665 8161.338045 8934.011482
Pro-Glu-Val 8517.800746 8835.783729 26969.01065 9787.315688 2884.24323 8778.281059 11734.67806 8100.691707 5844.624475 7520.687147 7518.919656 590.6603587 31216.14194 32745.06339 33466.9162 31243.24133 31719.3039 32154.51992 27749.95899 25878.09699 29912.07426 27644.75106 25520.92801 29957.5115
Pro-Glu-Glu-Leu-Gly 2768.726077 4604.655345 5745.019204 5643.422226 4360.663414 6711.12789 2876.113406 2939.84578 5071.915813 6085.204018 6406.620614 6544.751911 12679.5622 16513.79899 6003.432411 10606.79122 13982.48971 16767.99793 20379.23251 24499.98379 21284.29542 32395.44987 18435.47028 23880.47129
Pro-Glu-Ala-Gln-Lys 11376.01612 11872.26011 11261.02711 12072.05945 10975.48339 11125.97815 12517.00877 11625.95842 12135.65885 11757.84052 12605.41628 12033.1516 21492.37803 21601.28606 20314.72078 21265.31944 22261.61382 20881.39529 17401.03223 14493.505 15043.29872 14988.72385 14757.7592 15857.30295
Pro-Gln-Glu 205439.6914 239121.9672 258100.2354 268357.0706 244585.1865 232422.0595 302207.4421 310708.2353 295534.4035 310928.5374 355986.7457 373195.3967 17004.97352 17005.18174 10299.82092 141.3909602 230.0204638 19675.50906 10700.79049 8520.391567 63.25020688 17.28689262 9359.604798 6487.272633
Pro-Gln-Gln-Asp-Glu 37683.17428 40328.42412 40109.19496 40626.07621 41228.56392 41109.43181 25888.79202 25176.07075 25859.19131 30482.68159 28068.86384 30579.9299 42127.65169 36871.79386 47700.3805 37324.28288 37712.95142 39643.64493 43160.65917 40990.88472 42261.18377 43486.85319 43530.33616 45489.73932
Pro-Gln-Gln 106.5976133 375.4794126 245.5539955 188.8689629 103.9762394 469.4110698 170.1816155 90.92213372 292.7779674 564.1194717 328.1452669 355.5416888 8737.958067 8019.19964 5879.770518 7759.438976 8884.883334 5474.414919 5785.0002 4797.763571 5216.712296 3700.184465 4715.801564 5883.247532
Pro-Gln-Cys 24207.83132 24803.34463 24731.44284 25713.12734 23669.38505 23192.49761 32620.41709 35228.51786 30859.00714 32372.86183 34108.64611 32761.42411 152503.6857 148662.335 152115.1109 159851.5862 151999.8515 157992.7069 185435.862 166042.6979 194716.0774 179585.1116 179211.2596 179451.8574
Pro-Cys-Gln 4440.682536 5321.889178 4361.687182 5731.234816 5146.664804 4496.002654 5096.033567 5866.466258 4277.591911 5216.25734 6251.34382 5948.474092 30819.47877 29432.31585 31088.08579 28971.13752 26829.90862 27454.00204 67655.8834 58740.06982 61075.0814 58758.53028 57847.27019 64104.6308
Pro-Asp-Tyr 4514.285625 3571.719003 1392.398038 6806.508063 1396.248313 4993.291556 6081.884091 5584.846966 190.2192888 1126.928515 6863.02834 248.4028495 91765.0868 93196.70739 97813.93046 97358.43497 87431.63298 94456.59136 63007.33006 58528.73657 63485.05643 61196.20504 58423.63661 63985.29836
Pro-Asp-Trp 43412.20311 30873.4213 29417.09 36521.42759 30050.17327 29188.45842 38883.89805 45863.13441 37898.9946 40018.54289 37848.11205 42978.57707 1270.731675 393.8160677 525.7885576 754.1104365 212.8407324 3217.103633 2866.331045 684.8186873 158.7289125 2468.65881 310.993881 224.2638731
Pro-Asp-Asn 9529.925405 9089.719593 10687.58753 12277.84084 10725.20875 11149.6776 15190.39806 13337.89423 14608.42017 14261.19501 13517.78935 13912.54293 1115.787688 2044.230766 2709.91671 3242.20214 1941.377337 2714.43298 3522.435339 2084.194578 3620.032446 3844.617535 3708.421382 3445.116348
Pro-Arg-Trp 45.11490937 9363.29596 6709.70695 4612.399665 5509.87555 5641.207348 4021.910114 4069.485125 4392.336585 4379.70168 5178.791805 3674.98735 54981.71869 57751.37709 52242.47624 59671.13806 55532.51413 52246.13685 40055.01627 33091.77094 38327.95918 36340.13415 33720.05953 38958.0592
Pro-Arg-Phe 3900.101888 3592.723019 4088.180207 3813.091322 3257.429947 2871.12375 5397.655429 5725.799152 3967.497942 4717.619392 2774.821119 2635.050622 4648.828108 4417.042112 4233.061602 3549.394027 5701.002921 4459.737255 6943.55231 3189.215547 8403.896278 5831.962721 7346.431183 6226.230213
Pro-Ala-Phe 2157.632978 548.4385245 3247.66098 8470.763045 9563.03346 3180.287021 3697.388693 3891.245591 3391.747154 3517.709674 7117.79974 3893.239875 265.331944 391.7445484 589.5272829 487.3389688 232.6908794 509.6607087 141.3566908 426.9310885 448.3518957 357.3367887 482.865045 45.08767499
Pro-Ala-Glu 300634.2092 297037.5354 303932.4917 381464.941 323196.9153 301576.4897 81448.56536 267835.1946 140514.265 227086.9756 307264.5379 6795.203571 10796.1826 11107.55506 10992.96763 21987.29437 10850.11942 14294.37892 20918.60533 25147.71905 22561.51306 23129.19621 20220.50805 25479.95763
Prieuranin acetate 3411.823537 59.77556695 5382.67566 3469.872772 2553.717075 2999.273746 6660.673477 2944.037643 109.0257351 6888.007813 7650.626318 5692.502496 125935.5907 130471.574 122765.8007 130829.2045 142623.0659 143269.5669 82401.45176 78213.64791 81698.61574 80397.02576 71522.91893 83776.91005
Premithramycin A2' 82637.97247 88336.0997 82535.15368 81155.85018 79335.59677 84597.82016 93045.0348 91565.34323 83069.26684 90040.39992 89457.18045 83502.34653 4763.837005 5515.876023 140.5756862 38.41806246 3809.027513 6830.829871 1656.402168 1420.114278 1738.665547 72.13046885 1190.249814 166.687618
Precorrin 8 61189.49534 63706.36951 59627.52651 60582.71178 53177.72564 56639.89249 56961.48118 55678.00123 51764.26998 58098.59907 59498.73542 53166.17819 18755.98603 17080.70913 17108.61545 21631.19362 20617.39976 19353.42794 6779.912693 1893.339041 242.8043188 9676.930916 2297.538866 624.8747168
Precorrin 6B 718.3625379 964.3738956 601.4304892 788.8141809 742.97593 707.8251434 995.8236551 852.9129184 831.0580111 1188.651003 1286.788483 967.4052441 6792.393245 8204.79514 4929.397091 8218.707039 5810.417111 5585.870847 3019.693503 3887.706788 3811.26241 4211.695621 3525.571766 4108.044905
Pradimicinone II 9633.395047 8763.316093 11317.68091 11204.81464 12316.43084 13877.87691 32695.92029 26647.31188 27430.89489 30339.31999 34463.29609 30674.08202 68.79030284 1478.233538 358.0169085 160.2292216 249.8686231 214.0634934 641.6075194 983.3842948 48.76281103 1010.667937 873.2195577 297.0754539
Porphobilinogen(1-) 11.08267029 12.84783271 10.80300471 14.53586053 11.05381225 3.047969027 33.23781256 12.1822937 12.20822312 32.38317933 1.099599306 13.63795323 349.6627571 398.7477068 280.2285738 359.5385639 320.3056885 254.200509 6.327512172 5.150765943 6.462583781 29.73744508 10.95738572 11.42043017
Polygonimitin B 12911958.9 12743239.66 12940193.58 13020476.24 12912343.27 13022295.32 7666662.877 7880372.728 7897247.986 7332812.86 6800115.94 6442227.226 2695327.486 2260372.057 2670367.585 2340169.15 2097316.245 2272419.293 354557.9777 351765.397 360181.1217 360782.4227 361599.0741 370622.6322
Polydextrose 4050771.985 3841310.94 4102751.594 4785862.204 3622135.047 4156781.892 6349123.838 7726282.915 7344865.211 7632713.854 7464583.611 7979613.128 3227328.404 2991575.661 3063275.62 3295716.34 3031206.057 3013891.022 6756821.61 6341024.852 6796674.434 6245990.063 6088612.081 6428993.506
Poly-g-D-glutamate 6835.420212 3678.871124 6280.005211 6015.796161 5506.036388 6322.458977 1140.452277 2993.04944 5175.122061 3774.090494 3167.993121 3448.076194 11526.66925 9543.718005 19574.25787 8376.132833 8090.79755 6918.235134 14306.91074 13229.83817 25931.04718 13382.86035 15648.63984 13202.36653
Piperidine 111295.1757 123070.3618 121629.9848 133555.066 122179.7943 123478.7109 200937.3648 212446.4414 217040.4332 194520.3347 200026.396 195903.6311 43608.1428 31902.68117 47311.99206 31775.43457 46205.72394 36633.22364 7379.109952 1355.659008 7449.73317 2474.737417 7139.989176 5362.782511
Pipericine 17965.57877 19883.9424 29736.56175 25863.486 21156.91518 15228.4155 12566.85691 12909.6824 15158.29719 14906.12805 9392.452128 22080.30541 18507.47419 22176.49921 20555.15528 16616.73744 43032.46152 20492.03377 21476.04942 14966.25985 22067.43816 27148.79693 15910.25317 21423.1003
Pilosin 33620.52381 35425.00191 37254.9294 36914.7003 39699.16602 38640.35256 25366.25618 39772.68251 34752.6126 22718.31265 25569.67577 22371.33424 13277.33316 25638.19164 10637.91939 24746.99286 11886.95636 25304.741 14219.26244 4415.667458 13449.05439 14510.04765 4151.466976 14504.76559
Piloside A 18076.62908 18277.33832 18092.12848 18789.32201 18828.94866 18441.14959 3076.456029 3203.348768 3882.677973 3792.544395 3290.521718 4261.807482 1948.768659 5923.866783 4120.148465 3404.559682 3719.993554 4456.820003 3523.474216 1228.096659 1559.872172 2282.988132 935.2125883 972.0330248
Pictilisib 27095.01239 29066.46031 28980.44844 31283.266 30106.26646 31086.4673 12480.25414 12487.53038 12601.70638 13123.6515 15410.62177 12945.64376 1936.789137 16.94361427 28.93957337 2243.0861 3070.118103 3111.892722 966.53566 1527.032393 1062.916342 2099.181853 1819.386459 2123.644345
Picolinoylglycine 8584.761478 9226.922581 8035.932518 9469.976142 6405.661362 6827.178556 7581.441717 10017.92275 6451.386765 9346.03628 8260.505127 8883.650159 52148.9242 66771.18207 107.2304524 62926.43888 56254.90041 60587.20646 252034.073 227030.4612 230523.6412 224515.1855 219940.6207 265601.3647
Phytolaccoside E 2881.818382 909.2568598 1931.310152 789.1546131 498.301946 1699.140942 357.3169419 860.1867296 230.1532116 1371.811894 423.9801012 529.4814 1082.565036 464.5074966 1005.125831 226.3849304 346.3046463 980.8241679 157.8399767 608.994939 532.3064901 13.98193898 337.8300538 279.2478961
Physalin E acetate 626.2591993 376.0735998 564.8977206 511.4411847 466.0044155 478.4145738 495.0932223 235.8333676 1256.695649 779.3640257 649.2052331 1661.816706 7629.01814 7036.748653 6587.795756 6930.50854 7090.47534 6454.44831 9519.202196 9067.865065 9912.338606 9325.36393 9329.717246 9651.794138
Phillyrin 26.14721942 64.30589728 148.5904554 36.19768757 5.71971559 59.6485379 74.76508395 42.62759077 42.53065218 85.14260275 44.04206611 65.28695573 30720.57621 29055.98969 43527.59684 41668.67947 37892.86128 40649.17672 1596.549682 2126.984695 1504.419447 2227.241626 3629.638833 890.1283997
Phenylethylmalonamide 46915.11029 46633.0014 46811.45289 49001.16429 45873.68664 46177.80315 44059.99517 43301.02363 43668.09196 44694.90669 48057.16106 44340.40104 4421.528612 4093.657178 3111.004602 4636.210479 4029.083622 4322.737576 2922.134059 3801.656416 2616.835743 2726.538776 2702.605422 2601.787777
Phenyl 2-hydroxy-3-sulooxybenzoate 7377.150113 7000.960444 7071.827635 6942.637799 7204.122412 10400.63842 1868.627929 1875.999757 1629.695216 1668.884397 911.34747 431.6709525 918.8842026 987.5273901 741.7512195 688.9161603 735.9234463 734.2059882 554.8556574 18.85702756 592.3778961 445.0103839 3.545788124 421.1257419
Phenothrin 40171.18933 60270.69454 58745.70239 82246.74037 58869.73918 56801.13471 42268.75647 28772.16981 996.324459 41082.43163 48984.70404 45311.09146 939.7934802 1169.323333 1595.538732 1075.864499 10.35351531 785.3891677 816.2894073 1051.906616 795.2774028 858.3267881 711.0657303 847.9632701
Phe4Cl-Phe-OH 57380.10859 59066.68362 57808.84451 61964.5399 57782.60781 57553.47854 70933.6299 69119.88929 68905.09027 70218.98311 72146.57118 65484.22652 59554.03352 52961.26562 46070.38893 53137.944 59981.94674 50190.96202 29439.40424 27822.74202 30507.06833 28834.53749 49856.99984 31745.98182
Phe4Cl-Nap-OH 432637.9146 394931.2648 424192.9691 405004.8362 397576.6012 417984.0713 312310.8493 311340.5163 308500.3351 294276.9913 311329.7123 304253.0216 46341.31245 46964.9745 48386.37435 46356.97541 50880.1931 56922.10241 17247.40218 14873.36921 17147.50733 16126.48197 15276.01957 24340.3406
Phe4Cl-Ile-OH 26683.34286 30527.97851 32482.75942 31680.41076 29227.66919 30528.94203 21708.38653 22101.9393 18890.62347 19554.78166 23626.39701 19269.15177 6203.849563 3075.233346 8480.07551 3306.519547 6398.06453 9813.616906 6636.244601 6547.270704 7723.211238 7373.74348 7666.83532 7705.834183
Phe4Cl-HoPhe-OH 280987.9132 255105.8916 235636.0112 238429.5611 236084.7685 241585.4288 142169.3836 162775.6856 137291.8494 118441.7055 119090.7732 111302.1369 21971.32376 8.338051728 36187.30613 25413.23793 32630.29351 32215.58139 14521.76372 21.44857918 10449.08537 15792.40478 11566.85209 5.04672521
Phe-Tyr-Phe-Lys-Ile 16.47050237 1550.482886 1634.809733 1691.240256 1935.812231 1649.554326 1837.320608 1711.952893 1631.871967 1144.083782 1345.075558 1213.191106 29193.2105 28231.44245 31956.51227 34480.54477 29980.52092 31598.05717 21038.77848 17078.17815 21292.00578 15226.80834 18581.73263 18936.57153
Phe-Tyr-Glu 22819.64967 22889.75018 20075.90259 14074.33508 20369.21751 22624.75268 33425.49517 19388.63802 18483.00662 19217.92676 19448.1681 28041.05622 2258.712273 3448.213469 2432.716323 4940.119625 1900.430411 2841.333329 3406.655611 817.7842905 1387.15006 368.7258059 2589.010936 1799.402817
Phe-Tyr-Asp 22934.60172 20183.64653 22127.04194 20574.16034 21631.21844 21441.18392 37736.87574 43254.75643 33715.20906 36855.28801 45049.68627 34796.16876 157.0641367 351.9207081 331.7406 597.1807969 99.73175136 643.3570342 1324.864297 1851.344681 2232.664355 1100.140782 1483.873869 3593.82876
Phe-Tyr-Asn-Glu 31562.62518 45264.86159 31593.29549 36993.63291 29398.60979 39949.63178 27677.15585 30422.98898 23095.72395 21965.58554 26055.58029 26634.98713 5866.266915 3956.112914 4536.237956 6781.021474 5059.278358 5838.81473 3996.42328 952.4526608 6407.150684 2700.996306 6030.517191 4028.864749
Phe-Trp-Trp 4609.953328 5177.564307 5212.116867 6672.858613 3706.421004 7364.579019 1905.588925 3338.288673 1023.516749 3089.271741 2773.347256 2247.96622 573.517487 129.4145254 150.1269922 247.9094377 90.08997228 106.4441044 128.6540668 158.7874576 286.8211686 134.6159631 145.8249158 133.2449804
Phe-Trp-Ile 22218.96975 36232.46612 36130.91151 44408.11717 36828.13878 33887.87973 38270.33199 38281.2842 32610.80453 36985.56063 41143.03849 32837.23024 4688.600754 4320.611155 5787.590865 5579.061489 4843.474702 6308.027561 2693.909033 2756.025368 3227.764884 21.66773222 2770.254642 2286.454152
Phe-Trp-Gly 54.15996205 262.3470799 443.9234853 38.20952942 443.0724825 9.732563564 389.7866859 587.8008064 44.40966643 753.9377291 430.205352 305.5171044 4950.698224 5217.857339 3331.363729 5487.069182 4992.343255 5030.500642 19377.63918 18115.15678 19660.23465 19349.65393 19130.88175 19322.57284
Phe-Thr-Phe 89796.35307 90872.16045 87896.27876 95147.48205 94667.46701 88237.1406 180641.243 190140.5525 177479.3951 179066.6751 203513.3284 192550.4266 1999.749169 280.4424956 4340.881388 875.6874204 2681.309274 1429.53662 2383.738143 4304.867118 4857.231646 3666.839127 5496.384871 3607.843484
Phe-Thr-Asn-Lys 89.22573049 53.73064881 103.488591 132.2104844 77.82836671 38.71835686 78.44684519 45.65469745 83.29942851 107.2344774 724.8165448 77.43785007 1163.033457 536.4303399 1387.926179 463.1629196 392.6936621 1283.427358 455.7376004 610.2249895 730.3816638 604.5248401 284.1340318 59.29998338
Phe-Thr 12.79537609 5.948728725 1.385525235 2.006004964 3.759039536 0.234936522 1.6445538 2.683707848 18.79901132 2.0783043 2.424710646 15.57500838 17.15009168 6.001801456 10.81320237 9.722668147 0.795175602 9.801091005 6.03003323 3.147569474 4.075253831 2.511415287 10.45169891 3.333117113
Phe-Ser-Tyr-Asp 12720.64232 13520.52571 13173.91947 29976.56445 34048.01785 17776.18728 28027.32871 18963.11485 23686.82337 32578.15387 29371.51612 33543.71534 6551.558349 8229.414071 7042.979104 5413.034488 5445.867352 4463.340821 609.7414071 3270.614812 880.0570087 2604.791159 1020.716838 2636.288307
Phe-Phe-Val 119.0543919 66.63084284 85.81838886 242.5532548 84.32982176 117.6616922 127.844805 130.0768241 47.89152542 236.2169597 132.105181 89.89984843 1688.579581 3787.891985 3616.146936 3610.523307 2342.17078 4143.790983 3085.322912 3561.78852 3867.649023 3517.190121 3362.008523 3471.714762
Phe-Phe-Tyr 8335.384808 8894.814819 10130.4965 8140.68388 9098.880887 7961.727021 30707.2624 27774.76152 27115.39855 25096.13216 35431.25015 30072.31173 10095.01389 13248.99744 11062.20884 14108.68222 10856.45938 12372.37359 6436.30831 6498.866842 6176.430007 7602.387304 6564.136489 7609.90311
Phe-Phe-Thr 17806.65574 18405.30261 21385.64593 17017.52171 18910.67473 15852.59314 14827.49506 16006.79914 14925.59724 13469.95352 16614.18036 17283.85008 154.3060544 2228.567839 512.1958013 122.0649398 2638.531677 89.40207684 119.3902029 688.2068303 522.5781019 634.8238205 60.39900469 194.1499857
Phe-Phe-Leu 211.8312556 378.8612847 86.51236295 57.75481695 23.64109692 4.907930297 22.88065688 325.6630366 13.47961559 393.5064561 530.0920223 192.7597397 252.208076 1126.858426 566.1127959 1098.083652 610.6984778 1326.643202 4879.67427 5064.118461 5032.538363 4927.362429 4767.945058 4954.808207
Phe-Phe-Glu 22246.1243 20569.01994 23538.88803 23137.73325 22355.44079 17118.70107 27237.99877 24772.75445 24205.50799 23290.78711 26676.68013 26233.52572 10519.69654 7148.305961 436.1178381 7394.37401 8786.157098 7750.604984 2339.87486 172.387616 2189.436812 490.4929561 348.9853594 486.2807149
Phe-Lys-Leu-Arg 439.7865082 364.5480336 439.9955512 491.0191324 179.5037286 382.9883895 410.3428106 149.178782 2.455260786 215.645817 23.85067554 4.209026455 12184.97957 10347.50209 9322.601025 11732.65163 11389.77535 10230.10252 164.1506203 253.6973191 245.1714577 155.367969 120.7856973 1102.124138
Phe-Lys-Glu-Ala-Phe 64755.17612 63361.53825 58264.49026 58339.71394 59918.91046 60277.38396 61529.12331 60607.96927 35073.89984 10554.76207 63865.88861 37905.18795 31278.17155 10754.97946 24596.22335 23807.35927 29998.7961 30657.95486 6519.660994 13548.97633 4976.18534 14718.91152 6600.488063 1711.006774
Phe-Lys-Asp-Lys 347.9372606 65.36455544 154.7401066 437.1398559 335.2958484 198.103537 1954.802888 1122.92838 820.5741558 789.5467097 2066.131522 2044.042048 267.8883957 8.537363822 238.2417135 453.1352787 34.62159195 192.8725821 151.1364693 338.4411494 200.0598127 185.8811353 181.2079048 233.385836
Phe-Leu-Tyr-Asp 837007.6387 834941.7216 864003.7141 935034.8571 754001.7614 842409.8967 1544681.583 1547582.608 1424114.593 1498998.632 1612863.055 1510999.057 26457.86406 21952.40276 19221.74533 19176.81387 19900.87095 21084.88566 36557.25586 32273.89452 36048.32759 35595.77354 34607.6956 35950.58367
Phe-Ile-Tyr 25038.04356 26143.78562 26228.72673 26236.83844 24002.18828 25513.59109 26915.40987 26943.79919 24642.11907 27791.79906 29997.02141 28192.69897 795.0479963 2620.120694 1730.034206 1874.377407 681.2444006 2619.276091 1961.336654 4610.772673 1354.829831 617.1072107 4222.949062 1582.150573
Phe-Ile-Phe-Met-Gly 3596.841625 6433.772849 5880.379715 5378.217875 5311.167268 4481.305026 6762.970327 3449.381276 3052.811825 3287.474614 5114.376504 3188.172934 516.8313718 1005.512593 305.329474 348.5299386 185.3087137 490.2460795 54.73238734 113.9608421 130.9669766 863.9945126 90.21873111 220.2995364
Phe-Ile-Asp-Leu-Asn 10.25556763 2.246996525 3.078259326 6.689097408 9.967555108 1.877402188 2.743608369 1.967732172 3.995742827 3.71590461 4.52000179 1.780384858 8.382153787 10.99969876 3.655688262 17.36825717 0.354232438 1.679063975 3.255405078 2.068724824 11.60912048 1.250148349 2.398156468 2.500902555
Phe-Ile-Arg-Glu 1114.759896 977.6812082 799.7453166 761.5185988 1646.585946 864.1347749 699.5832565 993.0542266 996.0694078 1028.958001 50.30098605 687.240793 25465.69025 25158.43527 22897.1047 26413.95885 28814.23369 26197.21855 10997.66978 10649.25522 11796.61949 10201.10699 11541.54848 10664.50041
Phe-His-Glu 3778.459501 3259.96148 4918.666719 4540.476229 5053.154453 4150.806917 2614.218289 2003.948559 717.4667118 1597.445622 1394.43249 2108.081486 17361.29059 18603.32541 18319.8601 15773.80386 16641.31465 15788.4849 18426.80229 16867.23667 19043.23506 19070.04099 18992.03671 20510.93248
Phe-Glu-Ser-Phe-Gly 92560.48615 91821.58706 85701.61959 93222.98373 81353.71774 90191.5446 124186.5587 125060.763 116888.5595 128062.0045 141026.4479 116628.3624 41541.61669 39815.263 44003.7029 39216.74705 40446.42651 39052.09072 51420.27048 49005.67565 50766.68089 52839.66031 45122.03851 50628.89993
Phe-Gln-Asn 19644.59635 19766.68675 19018.93746 22405.20594 18707.03818 20468.42231 20588.95712 20808.7379 18472.45102 20845.11079 21436.23265 19203.33081 912.8233418 3242.308643 1122.385666 1325.436046 1376.188409 3714.232236 162.993649 447.5447856 253.9167866 321.6927751 600.8315158 486.8934979
Phe-Cys-Leu-Phe-Arg 1675.406205 1466.722621 724.919855 1898.420108 1251.976381 1529.720498 325.1364438 435.5979007 740.5560415 484.589451 1033.157601 2568.609587 38336.70337 33459.05203 34440.09588 34199.73116 30920.91152 42507.15193 94304.28486 89077.03427 94421.31755 88441.85883 91461.19116 93557.69512
Phe-Cys-Gly 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 4157.308341 4246.610182 4786.905015 4418.997541 6844.888147 5384.22217 4415.480251 3922.030976 4954.55105 4052.099429 4504.082655 4206.448254
Phe-Asp-Ser-Arg 1289.549676 1551.43671 1522.16232 450.5624966 1016.909466 1745.707986 1331.090643 857.9597426 1263.554022 558.676111 581.6333184 1979.653278 123.4727692 1214.668493 143.2582945 51.59303313 159.203268 123.3046932 989.07378 636.7327176 710.2249224 86.12256103 7070.073656 632.728027
Phe-Asn-Trp 1507.121366 2086.415314 4779.863192 2365.747772 866.754191 4400.299749 3447.621184 1351.832562 1510.149562 56.7351315 485.5389331 1481.389211 103036.1439 103233.6611 115861.6739 102856.0164 101408.8058 97022.65204 117135.4104 119454.042 127005.6319 122402.9883 121916.7112 114481.462
Phe-Asn-Ile-Glu 1170.621772 1775.539674 1486.60901 1345.505682 2249.458355 1663.161927 52.97707126 961.0545555 2305.8977 31.38411805 1809.51783 506.1491544 12269.95617 12233.66765 11969.95272 13371.76838 11342.54728 13886.60876 52111.23084 51029.83526 59266.99767 55647.27204 50496.35886 52993.64967
Phe-Arg-Leu-Phe-Leu 149.5228955 13.95544605 329.3505151 7.476150404 14.45388389 27.32950306 13.45712585 119.6183585 9.303703279 96.52616042 34.73787532 328.7197158 9493.528897 9950.717751 9557.547697 7379.860076 9538.653598 9568.669113 14220.57973 13044.5996 3899.366585 4728.641991 13628.80857 3639.183946
Phe-Arg-Leu-Glu 20571.19023 18909.90082 19849.9798 19426.77196 20678.75528 19874.21234 18633.2043 19186.81623 16764.14081 17676.55981 16309.23753 17406.91527 31404.43414 30512.67417 31545.3848 32724.86392 32676.17948 32880.21762 35231.49663 35733.20185 21636.9438 35956.92008 36227.80399 35700.91873
Phe-Arg-Asp 2.379426197 58.19422583 19.36077757 16.06962347 37.26247327 54.78289163 32.49858987 12.15207566 14.32535678 76.10350426 35.79456348 60.98451791 431.016553 129.2886637 111.6133974 154.5271073 39.90681829 84.67845383 2266.453973 2392.094601 2474.075918 2544.017955 2397.580808 2264.178394
Phe-Ala-Thr-Asp-Asp 12446.77261 12370.04592 12675.40315 9709.941839 11607.04436 11055.19854 13309.32242 13619.5435 12604.04176 13997.88333 15500.59951 13751.08258 227.7937592 224.3747839 486.6656995 923.5866951 426.2982805 347.7077809 499.8443838 945.3238742 565.5745701 279.2090631 784.8241787 110.1542924
Phe-Ala-Asp-Lys 624.5982486 25.45230457 560.5590842 686.5165379 558.953243 591.2246488 2471.308676 2410.263837 2450.51949 2066.816837 2551.406858 2483.716466 1573.44845 2832.641102 2217.02235 2703.315028 2793.23 2741.674366 51397.87389 49412.77049 51922.64299 51336.82541 49161.59408 53519.93811
Phe-Ala-Asn-Lys 154.5241171 10.62825803 175.6337812 251.257957 156.9750671 14.26600498 180.0092817 252.7819964 15.05689549 5.820309144 160.0018808 163.8487753 807.6935808 1801.502987 1765.74734 982.74501 1106.42141 864.1239566 11748.48829 7047.852279 7172.61928 7390.744679 7940.417323 7739.63448
Phe-Abu-OH 12374.49803 12976.83137 17694.67477 15460.02026 12925.37464 11537.23632 163999.4295 153900.4031 145503.9313 147555.8576 156416.3888 160144.6623 43828.49182 56284.10401 46374.16858 64256.33104 54963.15467 56794.63767 680.5707953 1977.847763 1312.905367 613.9915816 184.7105807 1956.116077
Pgp(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)) 7210.981774 13251.1521 7907.913354 6134.98621 5960.253069 7506.462953 6635.28272 7379.627222 5663.409913 8088.207078 8640.693033 8595.62075 734.1949106 939.25963 287.2519157 657.6869736 1120.437884 1042.360785 691.7925859 1622.472451 429.9443451 191.6255783 220.9472042 324.4337145
Pgp(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 563.6521542 408.4348394 396.6979766 338.0220685 118.3756764 560.1429144 459.9532894 407.695248 348.2195679 356.3335928 447.0206169 464.2764225 8877.76732 7763.414081 8952.172582 9926.444782 7359.173176 8857.811333 2222.065852 5163.254683 6498.258623 3324.943723 5804.780764 6058.70969
Pgp(16:0/20:3(5Z,8Z,11Z)) 553.4339014 720.1096484 545.740777 1073.65661 448.6826109 513.8438556 365.0953893 411.2267425 308.4416495 721.5344933 324.6923668 913.4875006 9265.154761 9632.270854 9407.939989 10242.61341 8380.366031 8969.504008 5737.79161 3729.486775 5538.215492 4565.005522 4894.730838 6513.118281
Pexidartinib 101428.2598 99645.29407 99110.5671 100931.7455 97800.03181 96839.55979 459581.7355 513992.3082 421268.3925 411802.0617 493431.217 480468.8096 1371.458634 843.3576801 798.1959189 1562.162971 299.5738994 1963.969717 981.301559 87.91858761 6140.934003 12802.53832 1000.355209 289.445101
Petunidin 3-gentiobioside 16007.63935 19118.29136 12903.43777 16376.86742 14141.32469 13904.05217 12079.76864 10247.59618 9988.182553 9149.206179 12399.08954 9588.769428 1878.16598 130.2716091 668.7219757 485.5611796 313.4345372 1217.722537 140.1678321 728.1009126 1145.201782 622.3229096 681.3729212 204.4129591
Petunidin 3-(6''-p-coumarylglucoside) 953.7641418 2859.105465 1252.336603 428.3190803 1396.770542 819.8502565 1197.629384 3546.60224 876.1294485 493.1432278 2655.066724 443.0157708 34967.64182 38171.53709 32260.41015 34863.37937 35608.38895 33068.81881 133117.1999 127097.8282 129356.2931 130468.0575 133118.4908 135584.0039
Petunidin 3-(6''-acetylglucoside) 530750.9122 544673.122 562158.7273 585944.9137 524574.8797 550089.964 673629.9341 664733.2318 612444.765 644096.7655 735133.4382 681598.5926 26713.13663 12671.66278 18419.39364 9419.210944 22147.4415 25939.92358 1088.511472 1344.165037 965.5590339 19231.94233 27243.80246 24666.02692
Periandrin V 45.08479476 81.94435573 101.2840603 24.3530576 68.0257465 189.7835565 72.84008785 81.28636002 88.85560401 6.362540381 7.459535173 26.65683441 8560.150127 14765.5774 12675.77259 17813.84724 11520.22787 18042.40453 7444.201422 6769.33476 11867.86895 5683.226667 8960.833463 7111.874405
Peonidin 3-(6''-p-coumarylglucoside) 2506.05586 131.8976357 1796.580118 1272.407401 2333.767786 1469.109616 3387.513455 1857.167452 305.4329467 2773.467163 2947.697377 2120.642089 86836.44526 92738.51423 83191.15263 89209.97974 80497.38024 82432.33148 50004.51627 46283.07786 51007.60241 48213.45583 44948.82516 53687.52074
Peonidin 2705.466161 3271.151655 2050.952667 4317.919865 3518.836807 3386.36479 4240.150604 2131.468206 3539.450804 2797.041912 4145.99891 3950.319206 376.5852506 524.5426414 456.1222974 675.669744 128.7912197 485.0583533 473.4607469 673.7641383 377.3187343 79.48000513 419.308996 553.049486
Pentylone 31447.08232 33246.30318 33312.5237 36471.30454 31983.61014 33034.69511 52412.81424 49519.5361 45226.80418 50732.51406 54620.61371 50568.11298 12426.17575 9651.050339 12201.033 9233.548351 7934.128739 7803.941821 643.4601332 1240.984278 2407.534528 3025.620546 2939.052864 472.8374444
Pentadecylamine 1076790.728 1146074.021 1125477.632 1096303.039 1207071.678 997124.6258 853314.4293 929099.6684 907668.7164 845641.9413 1210727.269 1227903.501 1074536.332 1022334.337 976057.0847 931451.4813 789754.828 930870.5094 785943.9605 646931.6764 729607.1365 683449.0426 653964.2518 727218.2788
Pentadecanoylcarnitine 6818.905873 6531.415801 7161.194967 7092.595384 6634.447988 9229.379762 6056.341714 5355.063503 7362.784177 5709.66587 6085.581115 6654.642665 272.2209736 563.2106526 335.7165627 469.2324853 303.3722082 428.3661105 11535.06348 10161.38425 10269.01644 9510.330131 12167.70948 10590.74753
Pentacarboxyl porphyrinogen III 23.72040424 29.91129624 32.83272546 38.39784365 79.68112321 17.52939525 33.18076311 39.09641021 21.40692478 46.99623935 26.31533877 67.86746136 1998.367428 2622.598245 2764.777783 2947.992774 2729.691762 2637.503817 600.5874056 497.4445895 513.3667667 267.7360439 753.9093966 148.4449516
Pemigatinib 21329.51609 22788.98678 20469.52959 19034.00102 20241.25668 19321.67559 29470.07627 31355.10861 26466.54569 29303.56077 28171.50679 25956.90491 1781.833126 1438.931344 1523.275424 75.00076945 1573.876055 2271.759278 1086.806064 16.12921383 185.3073392 91.57830702 254.6623846 34.94680946
Pelargonidin 3-O-beta-D-sambubioside 914.3287006 1547.636686 2010.421649 1800.686254 810.5797151 1199.438086 2733.289422 2475.65722 1210.327262 3005.391443 3466.40239 3129.211073 3377.277639 2664.380952 72.70589522 3124.693745 1728.624151 3218.352959 800.1736916 400.7008212 330.4427787 164.4052224 183.1950446 442.9769138
Pelargonidin 3-O-3'',6''-O-dimalonylglucoside 49098.67034 69610.11296 64028.98779 65280.45872 55005.97911 72250.26434 82590.47111 88093.36235 86874.45126 102412.5104 84520.90708 83784.10025 10621.97589 1272.555295 994.9167981 1449.221148 1181.254241 969.0099156 4737.435553 1606.527045 388.1585964 2220.787429 13629.66291 149.106588
Pauciflorine B 946.4909597 331.8385056 180.4376748 906.2434593 613.3612189 499.1769723 953.9174523 956.0782207 217.4454054 105.4935721 1128.548542 595.6161456 17926.76944 10220.84108 19592.52109 14670.40916 18776.25836 12767.29986 14857.01217 9715.146937 6794.979105 11615.10313 3975.903983 16705.38863
Pantoprazole sulfide 1096.841525 533.5514971 864.5385521 1032.184989 1024.426742 673.0644144 1303.061619 1355.544034 1384.145082 1301.254457 1270.347085 1114.852514 16.11760648 13.75360551 13.15190776 15.42984433 18.82534131 49.16902296 68.08024522 28.02304065 81.66250085 35.88843513 15.4728355 41.21803082
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)) 467.4892262 281.6556915 406.8018662 727.0473348 640.2787197 256.2497705 889.24525 1156.320877 900.2541979 1026.466083 1376.350253 630.10046 6355.272216 7100.319989 9824.679274 6082.86718 7037.130913 10292.56179 2352.528169 2664.696243 6209.761329 2826.566309 7015.296294 1606.826318
PI-103 13520.21022 3655.519434 16392.13055 19964.37007 17739.14417 16650.02999 1082.930111 1468.177474 749.3820931 1925.296768 4401.875862 505.9445662 26.28532707 346.9208947 347.0616099 229.5055198 344.7984174 393.8012373 108.3199662 177.990802 221.0465853 63.61821053 361.2037498 41.99399014
PGP(a-13:0/a-13:0) 132.0163381 163.8162675 162.4852774 93.88321909 118.97635 154.4714612 80.0183309 57.60837462 42.11420861 31.07051274 62.79301771 78.22016532 129.9229473 895.0270984 1042.917675 566.7702555 380.0613176 412.031721 3254.401378 2397.494973 2853.930211 2882.74558 2166.570262 3025.693788
PE-NMe2(18:4(6Z,9Z,12Z,15Z)/15:0) 4613.404416 4766.130165 3933.956612 4327.43686 4216.972337 4118.033462 5092.148086 4319.222734 4183.908284 4226.886464 4713.521081 4132.150115 6461.513321 6702.338924 6903.256271 5480.625401 5466.42712 6265.528252 4525.927712 4392.074655 6424.386447 5713.184428 4843.962848 6012.830386
PE-NMe2(18:1(9Z)/18:1(9Z)) 3563.043498 31.89161105 276.2039994 535.8979955 709.403933 336.1923589 301.0740376 238.8088277 801.8528302 186.60461 425.9415429 600.0617054 60446.49596 53057.12046 36930.71549 36949.98052 40208.11212 59166.81613 51219.11275 45258.63294 38746.87851 32813.06666 42394.12717 45364.14869
PE-NMe2(15:0/18:4(6Z,9Z,12Z,15Z)) 46.61660375 242.4439947 34.00461263 452.6079643 177.9332928 193.5508184 42.14643568 459.1964422 633.8648227 799.1783007 724.1618918 724.4343316 698.9539803 1829.618511 1083.97646 2307.134464 876.5393829 2079.446489 1360.832483 1737.405771 864.8925113 1752.480704 2011.987505 2296.372316
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 71.31413385 321.7832613 45.18103456 213.8380155 31.95535909 32.45724754 159.1396487 18.40365082 6.257220705 46.3769293 15.64317716 24.38488266 1440.55537 1864.151676 1510.202933 1876.250515 847.40532 982.6487314 2175.923072 708.5484944 1260.688627 1609.640004 1882.008197 1753.703858
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 200.0737699 269.9180153 158.8301859 23.4418758 159.1019152 185.7315501 230.7986171 199.5960176 203.6679557 39.06988911 361.3453761 209.7872078 7594.063614 6631.764408 6199.931087 7337.134391 5714.763258 6056.310237 15010.7016 11283.15436 15256.9872 13421.62443 12498.38582 12609.7744
PE(18:4(6Z,9Z,12Z,15Z)/0:0) 2344.157076 4527.238874 4439.208043 3873.138139 3447.887683 3632.235271 3395.511103 4084.400974 3347.387003 3207.466642 4997.529856 3992.585111 318.0574935 174.2502715 187.049801 195.9184636 193.1025501 104.9992701 254.2939698 303.79879 191.4919551 189.3085165 220.4161186 250.7824417
PE(18:3(6Z,9Z,12Z)/0:0) 819.6815646 102.4457311 973.2074595 1301.534243 997.0114266 705.6703949 552.686775 887.9262762 479.3528668 637.9214909 112.9177436 446.6938848 4208.357692 1891.259861 2075.174634 1693.00861 3709.241081 3764.643904 15071.48819 10973.29485 12123.97381 11449.404 11785.97349 11748.84587
PE(18:1(9Z)/18:3(6Z,9Z,12Z)) 300.1318271 262.2506869 217.7233246 68.75531451 93.88483002 257.9856675 248.8267653 145.8978798 184.5590467 156.3092256 48.70191374 386.7337901 1614.995787 1920.065535 1940.424981 1231.477638 2480.109137 2533.585387 3272.619517 2901.906479 2220.441605 2345.158043 2696.079007 3424.519884
PE(18:1(11Z)/18:2(9Z,12Z)) 14246.77091 13763.53783 11997.96788 11666.90576 13724.472 12045.22474 7576.290065 7992.230194 8447.525146 6894.968318 6544.204559 7637.427258 11587.53809 13405.67111 12940.42985 13390.37703 13830.09086 11942.82538 4736.37705 8056.136087 9474.431627 5725.947669 7273.370533 7478.021462
PC(O-16:0/O-2:0) 8356.615482 6862.021854 9423.722752 6083.893938 9581.939895 9238.648054 9047.928847 7687.379692 11481.32186 6791.895685 11863.79821 9580.397112 5964.552977 7494.465809 8806.325023 7289.522849 5531.973224 6368.56514 4042.463345 1906.96591 4608.803008 4993.408058 4315.863294 7107.334264
PC(O-16:0/O-1:0) 64216.17372 63631.33402 64624.30714 69826.43627 66173.84726 67177.61216 63170.99079 61973.30132 63390.40053 63933.22854 63966.998 59908.48379 68486.25479 67094.14733 70777.25324 70559.59002 68554.92875 65063.48412 70247.7843 70075.90704 72256.45673 70191.25439 71387.25541 71320.10037
PC(18:1(11Z)/18:3(6Z,9Z,12Z)) 8343.625036 2287.759651 2170.835032 3594.563155 156.4609021 391.5599677 21970.94061 2422.931495 18193.87012 29229.58427 51378.23072 93175.41423 56387.7549 9616.334329 5439.466709 3724.132959 7864.232863 8095.773649 8502.713482 1118.569959 7513.502267 2133.920021 42973.12983 9589.971443
PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 516.4644507 112.3334059 584.5789943 209.748573 933.3362407 519.8354723 530.3739075 531.1765718 555.9228279 494.2096134 675.0525673 470.9872981 392.2933876 235.8585985 346.4388732 410.6120658 458.7705708 1981.754791 239.3671858 3193.409742 1172.71114 755.6257216 1113.250609 1386.30958
PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z)) 18.79675719 3138.613204 3605.804204 3730.052136 3610.667955 4198.245617 4156.44307 4182.387464 5536.892152 4687.498873 5349.865144 5606.458426 4312.434962 1331.402925 2779.321792 787.6710935 337.1690572 931.7076478 254.7485723 219.5483087 216.1652115 344.9235516 99.99945639 713.2988797
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1767.820776 939.1082242 1494.926669 1804.680974 217.917681 1427.120336 3140.311757 1643.897165 4910.890318 4312.310446 3127.90301 3084.194432 780.2041865 608.397417 132.6746725 600.3525855 100.3811412 265.8021664 97.72613144 81.57755036 3998.683213 800.2742597 100.9847994 1081.91786
PA(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 2124.561572 3579.694262 2586.206105 3550.987408 2482.017579 411.66175 2204.785024 2761.62283 2512.476746 2644.371478 3039.062244 2716.333468 13711.58379 14583.81088 12910.27083 15197.10544 12894.14014 14404.56283 10863.21091 10254.93565 12326.06458 10426.46676 7861.382941 10895.39592
Oxohernandaline 235.8434197 182.1402576 125.2740588 469.6231159 391.3517405 189.8509659 72.18498599 264.7572124 100.3033522 174.6239082 173.3988012 184.5769674 2864.553195 3673.085458 4777.484127 3905.787682 2052.790469 3750.920331 1823.3848 1966.612106 3416.761463 2923.438742 2935.804119 141.8527182
OxIAA-aspartate-beta-glucose 208695.3694 104920.1696 181211.5485 215765.7619 218760.2685 84951.54373 86360.06452 82230.00386 114554.4412 180774.6872 207156.8938 133865.0762 12903.13135 13924.57234 12157.21112 10817.69243 12846.19578 11201.03186 9391.758333 190.1905138 53.6827912 7984.307495 9805.763706 40.38986119
Osthole 629.2791182 1207.700489 420.3280069 638.9710265 545.5904696 582.7282745 260.5336397 354.6690564 735.8937132 387.0971653 1083.119616 236.6725246 28820.17319 36915.16721 26276.06074 30419.06811 32125.11842 29081.41829 21698.01126 21198.48596 24117.52282 25957.63646 17575.59709 25389.5341
Osimertinib mesylate 1613058.34 1613499.129 1630311.082 1681015.539 1609271.137 1633301.561 1783566.997 1790830.184 1724972.514 1753974.05 1867827.65 1796113.303 3580.053669 1467344.634 34518.94616 1455375.252 97311.04794 23958.01507 283902.6509 304264.6225 284037.3279 312590.6583 302589.2098 365017.7415
Omarigliptin 27720.80891 30432.4808 30297.34202 32653.09403 31007.10275 26066.14925 24679.17984 32498.08638 5403.020586 25043.34926 26925.176 21386.68621 4901.925312 6027.706208 7483.529016 3904.301593 7212.584453 6192.134035 2848.263902 2103.816325 2508.593884 2233.47311 1939.57723 2244.261265
Oleoyl Ethanolamide-d4 59461.19808 78181.02648 94443.86522 107085.5564 128279.0657 103119.9849 110583.9796 107684.4251 65626.86691 102039.2396 133240.4582 125784.6372 145078.1518 136131.4395 111871.2626 82429.12122 42268.43076 84565.55557 84010.34389 73435.13921 99346.90546 117323.7203 133434.2873 93638.8365
Oleoside dimethyl ester 5624.072137 3143.515967 5906.879347 3167.384634 9882.773787 5156.083524 9988.290164 6926.147004 4952.299741 10384.67817 3910.288765 5270.663249 281.2309669 1091.860814 156.5820739 1323.461109 1015.198849 831.7004714 60.208735 49.09017735 566.9992387 116.6132295 209.9024543 2579.896531
Octadecadienamide 1986253.646 1547318.578 1408876.08 878690.7289 806941.6415 1823110.783 1622862.366 2221097.54 1970234.225 1059268.57 499033.4108 849405.8077 1807773.41 2503558.39 1797506.353 1641627.148 957632.5685 1357886.427 1024249.423 821008.1262 1464244.582 2144037.61 1374155.399 1542638.729
Ochrindole D 40970.74319 40986.90859 42057.53634 30050.81619 63656.909 39680.76623 51949.614 40774.288 39985.66123 42131.9465 47032.3255 41537.79269 4558.850732 9221.281503 7630.579972 12476.13075 1787.337756 9342.248955 10087.39772 11856.79843 4735.54819 12512.43678 6440.687867 13556.80398
O-Sinapoylglucarolactone 5103.906368 6033.285648 6368.259406 6365.427246 4533.560842 6396.570383 1356.107395 813.927697 998.8757149 1236.168753 1013.109155 1094.352594 12956.97573 3590.180281 12228.95576 11972.34276 11192.14137 11540.87846 3162.341844 2531.408195 2657.862773 3575.527711 3364.070812 3087.588189
O-Phospho-L-tyrosine 5490.04352 6208.87963 6030.311152 6384.288813 5926.107488 4534.160413 5508.458625 6640.468049 6075.160722 5265.085947 7046.111497 5708.913961 13126.61536 11481.32912 12795.21555 13378.66512 12082.11868 11854.32592 5851.135321 4854.726973 5087.353351 5819.09471 5474.263413 6516.639103
O-Demethylfonsecin 72666.10026 73624.39324 67165.98259 74180.96773 74037.20562 68856.93686 108804.2642 111050.8942 108060.365 104383.7487 105729.6911 106369.1509 52700.39906 48240.00763 46364.78357 48212.58115 45294.22027 48240.30327 31622.97011 45389.30536 38203.35643 36861.73331 35368.10894 42064.91136
Novapikromycin(1+) 12059.27431 11185.75172 12289.48457 12073.43845 12512.38915 11319.84465 10824.54623 254.0048698 9906.22938 10927.10221 10481.5083 10040.70492 17712.96364 16748.30045 17846.30523 19264.27157 17942.39285 17659.6527 14339.52053 18116.65995 18998.03205 21812.23544 19912.44417 23185.24477
Novamethymycin 286.5556808 264.0324242 103.8978234 272.0221805 108.1121548 254.2351562 579.3136277 573.6455706 291.5455834 270.765688 794.5116922 407.3139701 4819.771494 6406.280112 5380.129791 6447.413615 5656.270492 7098.299239 12880.38615 9606.111069 12414.63815 11774.74207 10879.69941 12349.7401
Noroxymorphone 678.9584489 2018.770212 2048.926949 2926.965022 1713.704727 1726.290541 1731.994396 2181.349483 3234.253993 1391.726347 2146.817779 2031.769604 555.1962008 1281.2961 1427.50918 2586.831061 1502.343077 833.0263281 1239.09175 2258.406245 1679.311437 1391.755356 2057.069706 957.9956788
Norfenefrine 34595.70299 31467.14032 35229.33926 35401.17985 34105.34044 34709.433 31947.72083 31313.12816 34339.21644 31846.71028 34049.39357 32834.72665 23687.10021 23457.17717 24105.25433 23197.41937 21981.77566 21531.26069 17547.73223 21574.86424 20995.57743 17949.3215 21496.61235 20880.41843
Norcantharidin 45043.35526 48553.34177 45309.8672 47654.42974 45044.86442 48915.98052 41018.38372 45028.92665 33859.74157 41365.20792 44223.86825 37837.8961 38271.73815 38673.74012 37913.89593 40479.72083 39591.35083 90804.12909 16523.23794 15350.06725 17079.16957 16543.58491 15828.74874 17170.76715
Nitrosylhaem 8885.638888 8263.138825 9476.369009 9189.12774 8540.005926 8823.914087 9065.690091 8965.530174 9240.800432 9761.930693 10256.22388 8898.798599 11255.68057 10898.13628 12387.29824 9322.758164 11825.40239 12551.97612 10102.59767 9967.107811 8305.026358 10546.44955 10876.10502 4434.368392
Nimustine 32107.8722 30102.47702 32457.331 31636.22905 31043.88751 28351.49774 67416.29022 69422.31775 66070.54104 61774.795 70237.35191 70349.60992 163697.2592 150596.1565 139853.5943 155151.9814 154002.911 147056.3184 57064.05417 139538.9586 84425.73853 82343.01819 137340.6182 150838.4725
Nicorandil 163425.9838 175875.8885 169721.1664 173499.0737 161232.5394 172329.2556 178298.9747 166326.7016 161095.9266 162523.8345 165242.6086 162895.1198 14030.72592 10999.38541 11793.33605 11445.873 12317.25323 12006.27145 3574.710931 3214.063779 3213.078705 3143.999868 3440.454867 3733.554873
Nevadensin 218235.6959 219455.5473 222450.8498 256370.8904 218461.9292 221795.3161 137114.0965 139864.2623 131155.1334 133387.2962 155080.9698 135199.2668 259.2003083 4183.807694 94.20888784 179.9879497 17.42914446 132.713136 155.6090383 4109.94783 245.7170815 230.7527821 176.1707205 4935.849576
Neu5Ac2-3LacDiNAcSp 227186.195 298378.3369 220881.0545 203731.5336 206086.1308 210969.2674 263683.5286 251200.2022 257255.4111 238556.2894 230592.0169 232387.4761 10023.58661 1002.615459 949.4670081 177.8482638 515.7602821 266.772204 1434.329128 66.61379703 208.986708 2598.889466 153.2867479 2567.81923
Neobetanin 151067.1771 174576.8966 168959.4116 164778.3463 161951.468 161674.7106 111315.6789 122392.3161 108005.8789 132456.9352 110567.7749 124381.721 13589.07159 21080.24233 10673.39174 7999.896153 17981.63376 14245.14694 3508.52784 741.5992875 4287.896055 6221.873202 4334.728627 2105.17971
Ncgc00381133-01_C17H28O12_ 115905.8195 38509.16558 111205.5401 112023.459 36410.57626 109346.898 41520.36196 35656.55637 77410.7685 47486.14934 31287.03235 49854.2304 499.3581009 370.8161713 13.23726373 166.2488895 63.31207361 160.5010734 121.5942207 504.3214458 27.4771079 241.6660475 189.2168927 397.9009572
Ncgc00380975-01_C24H26O10_ 970.8723401 20040.49841 18622.40141 15329.72638 16528.03072 16789.09903 23804.60971 23485.29238 6963.731416 12570.00824 7302.170195 14382.18744 16151.55538 8288.448986 10203.61809 16057.75109 13760.30339 12886.26469 4046.035811 3109.284123 715.6613113 3018.141549 3681.902688 3965.821899
Ncgc00380513-01_C47H74O17_ 9662.961915 9885.087948 11277.94397 11374.27389 12648.02977 11905.96228 12157.25206 527.1708173 11812.90336 10513.19316 12517.88655 10830.17515 1435.961204 584.7003451 258.5602313 194.8995109 298.8052122 775.0359667 1063.950529 284.2040365 252.6851757 132.8717941 1288.883353 617.7346706
Naringin 6''-rhamnoside 199.3667491 73.75970389 161.5694142 132.6718343 46.93792536 227.0757428 88.60775091 114.0368049 196.0159308 28.01928613 244.1516389 83.77047531 26.58233577 148.4743948 122.4950514 86.06162767 195.656899 98.66665565 2002.53231 2210.102956 1501.554028 1713.493687 2176.417496 1453.081866
Nap-TyrMe-OH 8158.16129 9364.740907 10128.41849 9508.33383 9251.361962 9706.309209 1553.08503 1589.483794 1733.481663 1509.023627 2094.879424 1383.855101 450.9472612 3.23892597 13.233478 8.745187194 391.0186966 3.747904812 26.22811156 23.73662011 4.965417421 21.14571057 45.08188173 61.28496585
Nap-Trp-OH 89969.64163 89511.60127 92521.18357 89686.79953 86403.87988 87690.0215 154270.5497 128689.9306 128247.4465 119874.2564 133003.3851 129000.6138 58582.35526 53938.27152 53447.34777 53143.9137 51379.77573 51355.61064 79634.92751 71460.04243 75937.33882 76280.32594 74223.92064 75132.47059
Nap-His-OH 45160.90083 46689.72113 42904.6779 46963.91308 42653.15659 38448.22128 42879.49092 42899.53364 38117.21891 40989.46143 47243.62355 42819.72185 5486.418572 7316.174671 6923.533451 15134.7919 9986.787564 10499.92265 2049.051314 2838.183231 4294.110318 2560.270416 7485.523064 3604.865969
Naftidrofuryl 5795.916992 6249.889008 5478.042978 5877.783223 6027.798203 6140.615334 14608.96036 14791.10948 14013.67338 15551.62252 16485.41184 15663.65353 159198.6825 159771.7019 161929.7967 160883.3361 149188.9686 152501.4003 136138.6747 152153.2214 126712.8967 126436.3581 149314.3781 138812.5868
NE,NE,NE-TRIMETHYLLYSINE 51701.47982 47474.25119 44375.27482 49760.09684 43685.25939 46858.43004 87160.516 90721.00035 82261.00912 82424.27394 93182.52263 91401.12412 35874.12995 33995.84609 32777.24553 33305.93941 34885.37488 36499.79014 32191.9429 26298.85226 31723.46483 29799.34334 27046.00116 30076.57975
NCGC00384692-01_C32H42O17_beta-D-Glucopyranoside, 6-[[6-deoxy-3-O-[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl 11432.05819 11915.33689 13121.71471 11888.46288 12634.92631 13233.44213 19973.77987 18177.42203 18806.92782 19525.38342 22268.51223 21127.71743 1278.536189 596.6393163 665.7825447 243.1800867 411.1076072 844.2733322 391.2769618 275.2462092 916.1836363 868.517027 467.0805555 226.4980995
NCGC00380935-01_C23H23N5O4_(3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylene)-12-methoxy-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione 14824.43512 16237.42929 12125.66941 15339.00422 16829.54777 15913.10715 13236.11451 16915.91083 15375.98362 10874.62933 16959.00738 17204.62104 14817.0701 14025.78901 15165.6767 14616.41314 12068.01271 14943.38786 24056.45142 20303.68793 21812.37074 21980.72532 20321.76137 22057.68264
NCGC00380613-01_C41H52N8O9_Cyclo[glycylprolyltryptophylglycyl-beta-hydroxy-3-(3-methyl-2-buten-1-yl)tyrosylglycylvalyl] 465.4171039 378.4019548 405.3570554 536.5353952 276.9521001 522.765977 169.8181045 287.5609585 265.0556012 237.0275173 341.8902655 346.414844 4706.348381 4422.748324 4654.499455 4229.931607 4079.717946 3875.805547 3302.709332 2973.110093 3258.002248 2296.186262 3775.937758 3109.069008
NCGC00347778-02_C34H52O12_1,5,16-Trihydroxy-26-oxo-6,7:22,26-diepoxyergost-24-en-3-yl hexopyranoside 1235.073639 3552.32379 3675.580838 3656.640427 2033.447245 4770.781724 10005.28471 9533.808232 8742.359742 11627.71615 12665.59752 12171.87776 16795.43811 11170.4928 13814.71443 10354.48084 11609.3826 11739.31335 4666.947061 9204.606328 7230.593958 9750.858913 5783.157872 9019.458234
N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine 10749.5062 5871.383951 6053.702156 5432.903266 5850.756828 4286.855049 12691.32178 12398.67623 5300.083707 6190.354599 4848.396897 6378.31384 435.3368096 366.5756154 134.3353712 38.70670387 286.8860201 262.5987832 5602.02573 4687.828503 4081.19465 5873.254236 4236.578546 5130.510488
N6,N6,O-Tridemethylpuromycin-5'-phosphate 17580.29085 15190.21712 13629.32334 13583.19061 13357.29161 13599.95155 8845.913232 9651.008973 7958.420581 6694.970758 6284.07287 6217.74773 1740.991558 70.25579669 421.5255988 308.0155307 193.9276136 339.7590594 558.6931323 12.68210062 311.714804 92.52295984 802.0286506 87.29305019
N4-Acetylaminobutanal 1384.654168 1475.754627 1367.006224 1375.449577 1240.431185 608.3019906 1984.528628 1953.146388 2064.456603 1800.551039 2269.67965 2158.22005 987.1071974 878.4563953 1004.582921 1314.513045 999.2878786 1074.224884 1135.31056 843.6539293 1261.322573 1184.222441 1137.62734 1036.175489
N1-Acetylthermospermine 20162.16293 21291.85823 21331.69829 21160.51232 21143.20462 20698.61725 16825.18783 15879.14303 15712.40688 15814.0555 17508.69604 16353.3486 9245.375363 6194.45297 9553.743362 9681.193001 9815.016541 10223.25678 7389.020745 7076.80282 7268.206723 6905.930974 6555.992248 7370.305276
N1,N1-dimethyl-4-[[4-(dimethylamino)phenyl](4-nitrophenyl)methyl]aniline 1465.365178 1563.409368 1713.906829 33.72041287 1670.373478 1590.438167 2272.915923 2253.433945 2775.240903 1790.484172 3207.146688 2449.083928 21878.12756 21607.05095 20726.29278 23475.26494 27383.75664 23104.79416 19114.23679 21385.88102 18839.74075 23113.57711 17151.34361 23460.90171
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide 126007.549 132223.9031 131572.5154 141712.2132 127543.9668 136541.3092 71632.55433 68842.88172 66661.84098 67680.89564 74307.51396 78190.75129 66765.77059 69534.29868 66033.48993 185671.9703 166681.4887 158312.1635 29817.5326 28814.078 55166.26782 27737.23641 27800.63879 28515.93776
N-tridecanoyl-L-Homserine lactone 10632.51993 9347.975889 9800.76116 53.92525259 9777.861152 109.7551412 9247.606483 333.5494702 9917.176561 9952.510331 10739.69724 11264.11648 157280.7406 108192.7852 168521.0701 181239.8163 172579.0856 177850.845 357488.0272 319143.667 345568.4236 349731.6167 323059.4592 353274.3289
N-phenyl-10H-phenothiazine-10-carboxamide 4180.215234 5222.9962 4261.199087 4393.478143 1245.064313 3987.857703 810.1136021 903.9666352 1204.245486 1099.535861 564.0453908 299.7878214 106.8077296 25.86624725 39.23503206 170.0183397 371.2102691 34.43985967 81.15911471 26.59295535 135.5804426 132.456054 95.03686428 237.7377926
N-methylundec-10-enamide 11117.43545 3363.403727 4221.268465 5893.722831 4176.125534 4094.843946 1511.74839 9648.038366 1517.454164 6244.638462 3851.178194 5110.942668 5412.686191 4877.354437 6922.772701 7591.587727 19314.93446 6384.582636 10156.77854 4884.896689 10524.81116 6692.363036 5406.975204 5819.952236
N-methyl Leukotriene C4 635.6312472 1868.661032 2384.615425 638.0863814 423.9475193 171.481374 1979.329775 1631.845527 826.4261973 1893.465044 2621.343483 1573.348305 3353.65706 4248.757661 3253.546958 4222.268628 3929.215449 4299.557092 7488.568122 8177.039806 8133.109716 7278.699821 7856.363524 6381.745768
N-benzyl-2-(pyrimidin-4-ylamino)thiazole-4-carboxamide 1318773.796 1319134.168 1332878.968 1374332.961 1315677.527 1335323.867 1458175.046 1464113.146 1410270.475 1433981.003 1527063.279 1468432.418 185061.2994 163042.7488 308608.1174 400023.4048 210652.5483 235535.2331 862.500629 5551.600204 916198.6426 2879.058716 909006.1691 5709.508598
N-acetyl-N6,O-didemethylpuromycin 66658.79234 72433.0167 77281.12054 57343.23282 75228.34792 79778.97338 39740.90742 41705.82559 40368.79404 43446.17933 46649.65404 43872.07696 18970.20344 21579.50623 15878.50504 9.402504173 15177.63651 16899.75755 18862.67057 20320.98554 18699.07299 19673.54661 22253.23935 18766.01457
N-acetyl-N6,N6,O-tridemethylpuromycin 10.48547604 189.2618789 326.0975238 179.4314808 139.1951564 101.3156687 239.7245712 325.967378 85.85039747 87.81666854 294.250487 182.7104721 543.8086222 438.8149826 209.579169 77.19949376 107.214498 308.9298815 2737.221063 3305.038492 3552.341395 2162.642351 3362.703157 2624.529194
N-[5-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanamide 6.321807696 165.4067091 228.120076 240.8617717 183.326682 237.029994 227.8230758 193.2706205 147.2231685 196.5799457 325.7926477 274.9883073 790.1340684 722.0762973 490.1874237 715.1812028 808.5501051 462.9549071 752.4083781 553.811495 647.7743082 352.9791575 547.082857 554.866476
N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 2684.427958 3621.670651 6603.217315 9767.883867 6431.639974 4992.195578 286.3926324 392.4696082 416.6173093 364.9219528 456.7354235 550.0228128 17.65447872 10.85682643 6.199552097 479.5051536 19.523051 8.528509936 54.73543793 34.31030923 20.71504029 52.60437756 23.87221704 12.26793517
N-[3-[(2-oxo-1-naphthalenylidene)methylamino]phenyl]-2-phenylpropanamide 65854.34877 70281.2577 65334.23315 93098.20624 91411.45226 65360.58802 75590.69831 80029.53311 72537.92688 78227.59358 76886.5487 75477.18038 10678.54889 32844.88573 12656.16136 15435.61986 14741.51731 16313.43398 12708.39994 3706.480755 3739.7061 6568.279223 16158.00176 452.5771064
N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide 576.5992112 165.2574999 325.3040377 301.7998195 585.4445294 408.0715834 811.9852665 169.736892 584.4198498 627.051557 720.0377575 345.3200382 106.612931 17.96161731 195.4084742 34.9256982 93.87818027 163.5061536 43.61487257 116.4646414 87.67850387 87.8176907 127.1134616 135.3608751
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide 16826.01807 18069.72899 16547.8666 16067.3456 14683.18086 14249.39962 14921.78354 15024.83961 13061.78969 12275.38104 14143.91188 11932.8089 8959.336192 8763.846782 7565.822829 9436.669647 6165.217196 7794.195982 1071.700973 848.9177746 1482.103724 1736.379167 3849.542462 790.1769852
N-[2-(carboxylatoamino)-1,2-bis(1H-indol-3-yl)ethyl]carbamate 5736.741428 12781.76697 19938.46707 26859.71654 22528.07053 26194.91032 14956.80005 15328.9003 13542.8499 16790.78841 17291.27826 16378.24939 10738.97704 3777.337643 10988.2481 10937.33353 7826.537393 7059.715445 2916.401905 385.5068085 2189.450279 342.7131269 1228.458665 2652.461403
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide 72354.81643 75420.91552 68336.82355 79831.62254 72868.64038 72342.39579 81073.37924 82053.71496 78597.90873 69550.70578 77934.93514 75527.009 52942.7086 54040.1399 53477.41551 54512.45208 54775.50097 53118.82255 32818.11525 30143.96729 33609.83612 32334.6322 33944.93564 35514.85825
N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide 288.2940376 162.0945225 167.1544219 13.31319208 4.204157133 145.5452731 207.5297245 218.6900992 12.61253182 20.32025379 136.3203935 201.0056851 1838.343071 3235.613696 628.6440837 2428.31671 1420.676319 1950.887602 604.7682837 1417.520641 1547.012398 1155.634442 973.5232172 1376.232268
N-[(2R,4S,5S)-5-({[(2R,4S,5S)-3-acetamido-5-({[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide 135384.2481 114974.5589 107868.8536 112580.7347 107874.589 115148.0086 115664.9736 106193.8625 109814.3771 104429.0603 111718.1039 105622.9327 290.441378 433.5305675 4302.825396 1562.8381 1114.924575 1332.262011 417.4271409 413.9973958 979.2815836 635.1748309 522.909994 636.9683385
N-Valylphenylalanine 1951.686999 3133.721321 3238.148425 1808.624285 911.7683405 2755.416037 2887.074282 2795.779194 1721.817157 2196.057016 672.642844 1470.669913 3937.581618 1263.040489 2135.980301 3982.428892 3550.393122 5388.806637 1428.742983 5777.556354 895.6607534 4452.047586 1476.230055 4524.029972
N-Trifluoroacetyladriamycinol 92303.58861 88667.86084 96006.65776 92520.43604 92624.82173 86738.83964 47287.18894 89024.2867 78453.65415 71796.82329 59051.24736 63533.15312 28.98602639 128.6858775 118.8095153 9033.95215 182.2255504 10598.85001 110.2201404 4951.614565 7409.456547 67.51720054 6174.785616 64.41480936
N-Stearoyltyrosine 489.5977103 630.3514948 699.8045591 471.6252858 371.2249214 653.6926499 334.5939978 315.7005572 593.6346168 345.8577395 383.237592 422.2600363 611.6363606 530.7482408 433.810125 601.6730117 179.9918608 553.0868411 9481.246181 12926.94423 14095.51315 9099.625839 9525.860289 9213.66945
N-Stearoyl GABA 45360.3081 49010.22462 49083.88622 61880.39244 46742.9568 47512.60304 20348.10524 21002.88005 18393.39958 19465.3136 22179.88042 20167.92447 154.691259 177.8822241 13.967031 126.9244755 135.8498341 43.08722359 47097.19503 42720.00441 45714.59712 45587.3866 42018.83055 46069.57368
N-Nitrosodiethanolamine 9457.426399 8295.928593 10839.20483 8206.293397 12140.27815 8112.801012 123245.338 80338.04048 89537.30977 71032.02978 111106.2901 75517.38283 1503.80051 4483.320978 2960.472861 6309.888453 3386.538312 7109.118987 853.110524 1622.41785 552.7737207 22.72942364 176.7461386 1535.914165
N-Methylanthraniloyl-CoA 57173.36595 53371.33354 52263.77164 49244.28919 55031.57873 50033.72352 37827.84075 43247.91744 46312.96489 37539.84771 45319.17441 35562.44133 171302.8714 167461.583 200963.3808 173952.7026 176530.0212 197576.6509 85344.42743 86149.74206 91901.35255 86552.41222 82539.07067 90472.00372
N-Methylalanine 19500.00622 19422.46511 17884.199 21684.76875 18795.5032 18007.24374 9204.817004 9113.567015 9346.666232 9484.721355 9518.091965 9084.215485 28657.33672 28249.92317 25300.86831 28057.9412 25524.12869 25463.75813 20586.13684 19642.76627 21673.16198 20432.44922 18987.79223 20308.55315
N-Methyl-N'-[2-[[[2-[(methylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-2-nitro-1,1-ethenediamine 1344.370977 243.4096993 5563.274737 5938.884258 993.5102609 963.7058248 4042.490216 1277.221631 4857.684713 772.5918315 5757.446297 4290.067581 6757.736788 6838.855424 6857.687402 5439.310179 6324.908589 7245.866815 153.7334982 756.8997331 636.7577549 627.5461173 522.7981318 635.5923248
N-Methyl-1alpha,8bbeta-dihydroxy-6,8-dimethoxy-3beta-phenyl-3abeta-(3-hydroxy-4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-2alpha-carboxamide 6985.970925 7126.56531 6475.974767 7189.180414 7178.93566 8399.590796 6853.997505 7430.224834 7535.622755 7004.535039 7805.243069 6357.698661 443.9163831 2019.914095 1946.025037 4417.82632 309.9158052 529.6717118 634.9529376 117.1525789 1225.119818 357.7738774 478.5616705 605.8601667
N-Lauroylsarcosine 6805.246221 6865.487476 7403.18768 6879.426503 7429.481358 7058.323705 8443.590418 9768.406317 11170.46287 9755.747092 1137.057123 9600.702594 20700.20916 21499.64586 19991.17445 21017.35276 54749.93852 20599.51486 17524.28019 16803.29974 17405.01573 16885.45453 16719.50559 16941.31656
N-Feruloylglycine 42170.04949 41429.58295 40154.19758 33404.12211 39255.70651 33065.63131 31357.84258 21566.08704 34088.32872 26785.84183 34129.31776 28597.70477 1815.467542 1998.283942 1660.06452 2604.439145 4109.336308 1994.782539 2313.462676 676.7512657 4795.946155 2184.281913 2598.712541 4981.096405
N-Desmethyl vandetanib 2066.910508 1341.526442 1306.626117 1513.147131 1695.337604 1934.719181 1243.376563 1372.135056 1873.185284 1725.445643 1641.211343 1954.281093 38118.49358 37748.31776 37766.79277 28495.19943 41125.58566 23436.58049 26539.4028 22423.84142 23139.8147 21733.95662 20821.99708 24694.79866
N-Desmethyl Imatinib 164.5695843 113.1898302 157.3279926 147.2498897 63.50722592 272.5009241 55.87400801 481.0382516 173.2725744 812.1616876 40.30345633 932.0046513 13947.38947 10316.29055 13808.43223 14481.51232 16182.96266 13076.91785 30510.22197 32989.57411 31612.76156 30494.89416 28961.45136 35622.94314
N-Cyclopentyl-1-(1-isopropyl-5,6-dimethyl-1H-benzo[d]imidazol-2-yl)piperidine-4-carboxamide 8480.25419 16004.72154 7619.648292 5126.382627 9115.715155 4862.239886 15030.68604 6303.013531 13485.88512 2465.328724 8453.414992 12677.95019 13212.86702 8533.091857 7733.489992 9707.548616 18056.24367 6386.45065 14247.3285 4141.492555 8919.400164 3265.55564 10803.93969 3070.155164
N-Benzoylbuxahyrcanine 8632.304244 10659.7592 11071.72696 11308.03364 11718.32871 11735.34454 22545.62225 15866.15584 23649.82913 23238.76375 14673.11995 24772.64882 11075.09184 8864.233213 6732.221791 6456.583814 5324.959846 8085.743167 8366.95937 7080.591105 14217.38439 8645.524296 8364.891616 7534.624754
N-Acetylvanilalanine 12316.79728 12712.25761 12998.49687 15017.84903 12201.06712 12115.7728 8832.433056 9170.037347 8080.788963 8238.234323 9904.893277 8448.908487 38.6830908 232.5411186 304.3976759 504.3784798 462.0657398 166.020709 206.9960838 300.3337489 223.5617488 339.475766 10.86741921 9.46055706
N-Acetyldjenkolic acid 764.4683367 1273.037659 2609.040588 2284.539375 1479.759346 2082.274106 264.945308 530.2288216 1244.954512 1030.312554 491.93381 971.2593449 1381.12385 3493.578416 417.1282245 2054.657754 1575.992447 890.9713179 91.10682057 249.6058087 438.9496213 46.44660445 463.1249836 162.5641661
N-Acetyl-DL-tryptophan 150432.7997 147431.5659 157794.1488 142207.9974 137658.2914 144213.2435 253154.3267 247213.4904 251216.3868 256099.5769 278088.8437 259593.1582 46716.64505 43375.30378 41482.52766 46070.51901 45872.16752 48330.17006 7752.811529 6066.252639 7373.843638 8060.669154 7551.135611 7830.789559
N-(cyclopropylmethyl)-1-(5-fluoropentyl)-1H-indole-3-carboxamide 203.3942709 163.1889131 100.6542425 270.4792324 48.46501081 133.1757495 205.435072 26.37085153 164.5209479 159.8941638 135.1806603 148.9720619 783.529242 1188.003749 738.2621017 957.4334719 733.5179449 1690.481841 2815.693637 2747.36044 2025.297772 2587.331793 1962.998931 3848.074446
N-(Carboxymethyl)-N-(2-((carboxymethyl)amino)ethyl)glycine 4090.988038 3861.125714 4794.163873 3955.696217 4947.798714 5807.46956 4737.004802 3837.401682 4423.600773 3365.864007 5208.495322 4405.757865 4575.212719 1623.391177 3976.337964 3656.397201 5234.088182 3269.207345 3905.136241 4244.549969 3408.491496 3470.66554 3702.619923 3640.558253
N-(5-chloro-2-phenoxyphenyl)thiophene-2-sulfonamide 313239.6221 315555.6323 275835.6842 275339.0702 286181.1313 273290.0072 267275.0261 307874.8153 269176.3825 276879.2462 280313.9793 271489.4457 47044.94511 6786.980039 43751.23945 27364.26158 45567.63757 40916.33255 26933.68558 27230.10481 32176.90409 29552.81027 29817.59804 28271.67598
N-(5-Bromopentyl) UR-144 31879.37674 28591.77956 31364.01829 28608.22865 28136.38248 29177.16364 22964.023 23131.14033 23714.33668 23978.307 24440.35225 19894.50174 202580.4179 256277.8371 188830.6935 188201.0456 221130.226 273287.6228 391379.1718 358555.6961 209293.9614 371560.6299 233412.3489 372574.1099
N-(3-oxo-9Z-hexadecenoyl)-homoserine lactone 1323.771367 955.1809295 1600.60933 667.3474247 718.5472142 1482.108191 1686.791114 1133.95021 1265.220147 906.206075 932.5272925 856.9949374 6429.693931 3251.593894 6279.048111 5645.115906 5972.747329 2937.461929 1170.301549 2346.927713 943.6284904 2535.053632 3250.818683 3045.650245
N-(3-(Aminomethyl)benzyl)acetamidine 5182.259405 5682.29948 6788.6459 6396.301456 5943.444939 4140.518943 8812.710248 7917.839246 9240.272289 9792.653533 6930.6747 1487.975572 145.8122253 43.37286936 32.31710441 77.0040558 927.3141598 530.6473565 3746.515065 3636.817889 3827.793618 4480.882118 3655.277651 2118.254655
N-(3,3-diphenylpropyl)benzamide 30630.92952 32892.92295 32498.03077 33098.029 31346.26787 33313.50123 35436.54928 36009.13585 31605.06792 27107.59693 39244.91339 42076.33769 7859.243686 7093.71177 7982.226932 7480.73222 7836.636155 8594.784163 7159.667251 7125.227686 7424.873856 5055.714311 7570.790429 8008.388648
N-(2-hydroxyethyl)icosanamide 17482.2034 20151.19637 25996.66363 8582.495948 29647.09715 25539.41484 26958.56819 25749.92592 21013.23664 26503.82688 15086.11907 36290.04853 40297.17622 15562.93818 22202.96118 11721.35021 12072.62447 12493.85561 14106.07639 13527.39975 31912.35978 33596.96858 16066.72865 14941.68653
N-(2-cyanophenyl)-4-fluorobenzamide 266221.9849 265699.576 268524.7487 276869.737 265174.4213 268988.5285 294302.5021 295450.1045 284361.4154 289452.5477 308214.636 296361.1799 806936.4803 700063.5025 674785.4252 680164.5797 661070.7077 709008.5202 188596.1689 178216.3179 184537.5577 182965.8201 183089.6942 184432.2854
N-(1-azabicyclo[2.2.2]oct-3-yl)-1-methyl-1H-indole-6-carboxamide 1892.674235 5594.724283 6067.28088 7903.477076 4759.472008 5078.301692 6378.005066 4740.208402 5778.106806 6006.618417 6845.647517 3511.390833 8999.258475 10079.22034 8082.488001 10770.2273 9800.050914 10904.66899 4333.306698 3984.000607 2348.15886 594.5282393 1901.778906 4560.164434
N,N-dihydroxy-L-isoleucine 29.07551475 174.3806745 167.9337837 87.00670827 12879.56136 203.2355095 354.5470732 39.84152476 112.4658946 12464.66969 14000.15262 134.3832673 121192.2021 135539.5351 106629.5281 137217.3247 121825.6623 134624.6572 107673.2186 98682.14539 95404.66373 96860.34302 96587.0052 104701.7352
N,N-Diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)propanamide 300.5307335 470.6622623 291.1380769 304.9248062 514.0078882 418.3484506 7131.626788 6908.316479 8064.872014 8828.516932 11455.72518 11039.62114 793.9855333 772.852647 874.8148197 140.9955122 987.6655531 1066.765524 264.8936437 741.4032497 873.2300897 430.4133774 248.5646501 888.1174425
N,N'-Diacetylhydrazine 37671.14208 39251.5084 37268.1401 37527.45907 37587.86433 37929.87678 38989.50537 41547.2079 55327.05291 36658.17324 38796.77394 37242.74718 36954.5475 39084.47369 38606.78097 38974.86131 47852.51503 36990.18779 36550.81379 38795.85069 37571.45391 38336.25534 37397.20236 38324.15382
N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-) 1420.263435 1192.344786 1284.075241 1418.622813 1150.280546 1460.448816 309.4008177 135.1807031 280.8225709 292.4297677 313.6301389 118.3656408 69.23822956 56.09022385 10.05935929 81.56231751 61.07965088 228.9204906 54.37504458 62.98409811 159.7726676 27.09397196 125.8775456 47.75937484
N(6)-hydroxy-L-lysine 5687.750126 5677.283405 5532.302895 5801.511707 5570.726803 5442.509501 3393.912361 3650.571012 3547.246144 3624.639017 4132.002098 3404.221886 9422.491738 9510.224772 8458.479468 8847.171898 8952.051454 9209.711138 3932.27325 4143.259557 4206.935596 4533.123501 4273.056066 4345.496966
N(6)-(dimethylallyl)adenosine 5'-monophosphate 7346.516598 6250.945546 6839.407671 6270.933547 6989.008798 7538.112999 10439.24996 9455.575821 8304.514807 9920.249413 6914.197557 9618.500367 5580.17556 4687.179548 5586.395488 4957.771771 2192.760904 2550.820017 4618.890346 4233.778312 4639.524606 4637.871573 4012.04737 4222.760033
N'-monoacetylchitobiose-6'-phosphate 23246.1817 18631.15249 27776.20234 28903.17453 21027.78872 23179.10018 108703.3117 104017.575 57776.1622 98713.29003 101723.5612 109200.3203 55.67240746 3747.573688 10.10077305 15.96761389 14.49938291 60.60471286 2490.81718 1914.485667 2586.341618 2579.165491 3584.710282 3454.163754
N'-(5-chloro-2-hydroxyphenyl)-N-octylpropanediamide 2746.072086 9590.678262 3411.499033 5618.383317 4647.719931 2454.35842 2662.067976 3008.303576 4851.512487 843.5454473 3715.279869 1477.487133 495.7189911 561.8040174 777.9070054 537.717599 716.1609113 449.4508563 428.0359718 891.4777646 720.3610001 755.5905185 618.9368502 713.3155759
Mycolactone E 3282.732252 2806.77642 2198.639835 2150.003122 1763.844088 2221.252909 653.6534566 582.8663044 875.4378507 355.3852613 355.2201335 895.4558683 6832.827441 7915.448328 529.8224107 2815.090969 8331.06262 5797.639217 3379.573183 5109.316672 5890.562253 5087.317122 3640.090886 4314.691351
Myclobutanil 37440.59358 37469.97757 39603.53413 39320.95434 34626.59275 37912.62458 22906.30034 16910.61511 16606.63838 13627.46916 14745.109 11384.2264 15259.57198 16091.77877 15321.31045 15844.82396 15630.11982 15372.63035 6591.669011 6139.936973 6083.749891 6125.831373 6799.527162 6070.213281
Mycinamicin viii 552.2268199 292.75115 312.3387033 627.2972709 443.8305321 143.4536518 355.9498474 502.616886 458.6716183 172.8256771 358.615524 445.2789642 910.7935128 1467.617215 1208.819146 562.0621898 1028.328547 794.2925918 1858.27686 2113.929801 5877.776488 3235.823985 4651.165461 4995.472046
Multifloroside 4109.459811 6579.667871 8008.744384 6454.946973 7633.460863 5959.348532 7240.601832 6318.393049 7961.286038 11732.32121 13822.03894 13859.92396 10550.02797 10091.06929 11292.93839 9498.528446 9595.897085 8744.573364 4010.500622 4512.840178 4891.487901 4235.82909 4038.775844 5239.626842
Monoanhydrobacterioruberin 4367.367908 4681.604767 5483.301446 5018.733464 6027.460389 6574.626047 4851.837243 6155.365615 3443.098757 6357.762498 4179.093742 5365.593987 280.5970814 104.7251628 190.8306895 223.8007247 223.9440958 135.7543942 238.5116648 170.2336709 88.4339967 86.10698631 36.07184305 203.2448641
Misonidazole 12546.2408 13170.85629 11915.54729 14974.66682 9607.94768 11692.93096 27589.11332 20046.17761 26877.26164 20963.93765 23477.3582 19431.34165 1527.773707 3938.253186 107.2202247 6702.787833 7153.16399 593.8990388 1821.515378 156.3438818 613.8067985 775.9437497 715.5956725 373.4166904
Mg-2,4-Divinylpheoporphyrin 11.85170075 972.1268569 592.596306 817.5531988 1092.986758 818.371577 2160.81908 2621.207294 2638.765735 2016.493887 2662.232498 1754.015393 15361.26002 7616.184145 12325.40567 11298.58958 10235.85225 9366.742008 5324.06714 6355.222148 5103.09646 5828.404921 6464.157489 5165.433226
Methyl[3-(10H-phenothiazin-10-YL)propyl]amine 33987.62593 34878.5843 35403.39664 35522.17952 34835.95215 34862.03355 44297.84996 49353.63093 43399.95451 45659.06009 46285.38776 47781.58338 12488.87547 7340.186129 11858.10984 9827.250638 12620.25148 10466.00506 1096.90465 1236.478523 3078.164731 3938.847434 4509.532462 5268.258788
Methyl geranate 53.50521763 474.0326651 133.5135854 11.96922234 205.8986967 371.1596632 481.5298954 48.37551729 86.13671399 279.0242125 198.4902537 165.3616551 5081.912079 6820.78579 4919.734396 5912.732575 5579.608296 5731.076478 21715.71425 19641.81354 22039.74772 20890.87657 20513.36432 21418.03334
Methyl 2,5-dihydroxycinnamate 922.6977381 1040.387644 5237.641407 1331.192391 5316.543934 4803.506768 8103.513676 7408.7494 999.2282308 1173.832418 1992.864195 190.8241171 11067.61965 12990.02337 10984.23953 525.1487284 13835.89917 3851.394015 19191.99543 18107.33766 18093.57621 19180.73445 16312.26832 18294.41029
Methiothepin 52218.5899 52232.8593 52777.10279 54418.52839 52095.98901 52873.9118 57738.36647 57973.49336 55841.5217 56780.37137 60466.08701 58144.52066 55838.1568 26066.33952 60457.91479 38395.76049 48302.79959 42254.91657 22903.0046 25503.35367 30586.37967 24021.31626 12273.80421 30310.24356
Methaqualone 10411.63112 10566.37118 11864.75839 12059.25024 11429.47127 10217.67326 11568.61561 10726.94423 10798.93014 11292.59038 13287.52247 11588.67452 5632.954292 3870.478114 6670.384623 4735.72829 5630.664766 6479.241255 1169.910164 4449.438694 1812.250885 4244.367689 1758.273247 4618.49311
Met-Tyr-Tyr 19328.18932 19812.13449 18210.3675 13668.12109 8797.872547 20139.15679 13863.73207 12726.75545 14742.13549 14835.56924 15189.85348 9572.973303 1025.195248 1547.03663 1397.551341 2715.591996 1501.397271 1881.159207 994.4964648 1115.916825 1391.038742 1283.635852 1082.309772 1423.083882
Met-Tyr-Met 63314.4336 63585.24165 58270.19988 81646.89997 58361.27188 59315.95979 57114.39873 55781.3639 286.2136442 18353.30023 58164.91312 57576.97979 5153.348606 2796.206565 4352.537716 3783.928149 3930.133276 4916.863333 3058.500974 1462.70847 3313.150307 2355.790389 2290.037456 528.80144
Met-Trp-Trp 6262.280542 5830.02114 5584.589429 5997.840826 6449.829415 4941.633875 8447.327693 9568.343731 8314.650287 9248.298223 9210.778059 9385.267738 4223.152672 1695.102559 5273.943903 2533.706858 5181.25601 3965.847884 3688.258313 1373.738162 2733.233806 3375.207964 1848.416781 592.3481076
Met-Trp-Leu 7080.890952 7602.102141 7202.236621 7663.60709 7264.218473 6977.31268 11480.32371 11106.87193 10404.3139 11675.66141 13019.27106 11536.27033 6316.066684 4381.589811 7264.178467 4954.358032 6376.470218 6302.001745 7716.013795 4628.05453 9979.859802 181.3646586 6916.534415 5316.644001
Met-Ser-Phe-Thr-Phe 3291.45742 3938.907723 4193.87041 4517.299671 4794.110053 4912.581723 6894.182326 8102.313047 10511.90116 10751.08442 12996.87251 13239.44882 15739.90028 16345.49232 18308.30326 18229.95081 17126.57695 17753.93937 14777.35741 16190.15036 16605.15543 15720.69153 15498.17732 18626.88783
Met-Pro-Thr-Phe-Gln 66.41379629 6.478206917 184.7170534 164.7526215 2.138846423 2.879206885 160.1186907 4.606726282 206.1676187 332.0474961 338.4456269 273.4856785 2776.235376 4112.453609 2930.108231 3381.087439 3656.034627 3549.868017 1862.997684 1426.130909 1543.779078 644.0844931 917.0815034 1335.561866
Met-Pro-Met 20082.33188 20009.71465 20865.57562 22744.45394 20218.27286 19399.47656 23586.46664 23999.59493 19653.67758 21962.14377 26099.17095 23604.83422 1842.367075 404.5652423 1655.525333 3486.546767 4494.4051 4140.579724 10268.76741 9341.529785 9236.73946 9037.924608 9000.001267 8458.171302
Met-Pro-Ala 13125.65901 16433.47954 5629.171523 7041.29474 6104.967505 14654.69002 5070.009991 3633.808574 478.5542297 5392.214402 5683.864848 808.1563455 22992.08918 22545.27129 22407.55913 23635.53373 19013.75069 22517.29332 47999.14932 45124.39133 43744.19013 40698.87429 43037.77371 42105.1303
Met-Phe-Thr-Glu-Asp 79961.44067 87689.61418 83929.92727 83887.814 85545.87324 80335.31733 354196.795 354639.7286 322445.3047 344403.7992 382587.9074 345598.445 6864.047621 6240.755094 7060.58074 6706.338685 6004.662385 5840.062247 1917.604941 198.0540899 1688.003056 2103.579029 1264.906805 1752.32565
Met-Met-Ser 538.1844989 593.1597955 758.6600946 609.6014894 440.4477352 625.1312446 6520.084509 7536.437942 4450.428286 9590.753737 8872.788743 10651.54901 6883.52643 2699.401885 4611.870544 3980.620865 4643.05542 3747.163445 581.9965196 119.2474239 289.0675696 69.67152131 224.4610466 167.1621596
Met-Lys-Lys 75.69394301 4544.768332 3301.209718 4675.547251 3280.264655 3462.561366 1723.326495 1890.293711 22.68243504 82.95350202 4747.627574 121.5772746 47399.02113 43202.29497 46415.79851 46094.08107 43065.50761 46760.10257 88969.63531 86867.34874 94931.86201 83581.52524 87595.8762 90143.29365
Met-Lys-Asn-His-Leu 3322.880533 3293.323095 3321.687634 3362.125784 3074.275207 2946.12672 7854.091912 8469.999982 7417.760643 8153.283586 8961.373179 8350.093209 5582.186279 4460.979874 4799.240207 5068.930067 4971.133725 4157.380211 4374.373463 4133.534583 4133.443346 3070.196574 4345.194411 4168.700028
Met-Glu-Met 12577.42085 17421.34128 11285.87182 17702.07601 14625.90117 16134.30513 7574.367836 13912.78796 8397.786601 11456.19631 8785.133962 11482.09762 23421.00723 24889.30323 21995.49226 22897.20537 19230.57924 20109.72355 7212.725199 6382.179152 8710.266186 7360.520194 7701.185763 6279.151035
Met-Glu-Leu-Tyr-Arg 966.776333 792.5448676 847.1450348 858.7497611 1142.248035 793.3728366 866.9684369 721.7340363 43.0307869 844.5988489 815.5588684 1065.211159 5668.89777 7757.255321 4129.875879 7895.089171 6373.968336 3235.399272 5068.206067 3560.179308 3210.786179 4724.906426 6143.655449 2093.719556
Met-Glu-Leu-Ser-Glu 5519.523909 5027.764968 5492.659619 6643.320048 5468.520442 6886.17049 1401.690206 1544.821284 878.6518542 1509.273076 2602.000103 1196.372867 183.5854972 216.4873011 232.8274618 318.2903847 254.8211703 23.94536367 83.47862939 182.6510603 157.8427993 19.4292207 226.7914951 148.464204
Met-Gln-Pro-Arg-Val 176.2085633 232.6021998 178.0731644 161.0365178 201.5141151 47.8759496 1555.063866 1838.195354 1589.777932 1554.870948 1565.170074 1505.805908 509.60145 74.6118799 195.3438689 184.280978 213.1353779 471.9131347 105.6381825 148.6017684 54.65384967 136.2918467 107.3173636 101.5618836
Melperone 5232.121999 5453.667018 4794.562471 5500.767941 5515.876253 6463.28564 6101.346683 5477.995796 5834.806588 5632.870117 4819.774438 5855.21443 6494.27597 1516.318185 5890.311043 9753.907215 5248.181609 5275.132461 8739.911847 9245.958055 8856.199525 9885.207195 8190.902026 9260.474435
Melleolide K 3331.348732 2324.647206 3011.733199 2201.090916 2763.35775 3726.168185 6063.231426 3387.540783 4883.694661 5297.861924 3757.945171 4315.127493 6964.809209 7307.775123 4339.542976 7311.648938 1737.014492 4012.575688 2069.383571 1121.303623 3032.776251 5189.510293 4270.593784 1300.258086
Meglumine 172144.5015 167730.2115 177331.742 186648.6304 172183.6195 176890.9698 168496.484 159539.8215 165200.3097 167349.737 176374.1623 165824.9625 169273.754 174076.022 168331.5324 170355.531 148495.5212 157348.2407 146562.4717 154239.3327 157948.9986 155530.2862 156603.4899 158708.1016
Mefluidide 384.4865595 584.9291542 261.6409389 27.75597633 287.6172483 240.8114819 321.1462121 136.1719526 403.2728475 855.5716195 484.515144 384.6831139 4674.410407 10943.96595 14218.77685 16127.5784 16711.03954 13041.29997 11536.02439 9562.399672 10816.83949 9380.281135 10481.70415 9524.190006
Matsutakeside I 29528.45631 34307.11426 35889.8189 39601.27411 31267.98726 33543.33435 19414.0653 20295.54977 19013.5654 18465.19561 19401.33851 10201.43845 41378.84485 34367.39179 31509.67595 33966.82309 32111.91386 34630.88159 42761.17154 41708.82222 41752.03135 44326.12994 43443.04045 45315.24039
Marmesin acetate 615652.8707 764939.1814 623812.6161 644703.5354 589306.9131 595794.5838 640719.9283 637304.4736 607858.4047 795702.0594 772508.3338 799502.8787 31.33497351 38461.18019 36764.04593 38211.72055 29490.17181 30051.95389 14046.80864 14987.85509 543.3303871 219.3660324 218.0379046 13309.71213
Marbofloxacin 16731.69731 16361.00462 15654.51288 15130.14207 14629.25779 21162.81252 13244.36924 16337.83063 15763.71853 14472.6254 15460.91732 15001.65897 548.6761777 77.00108467 465.629199 21.29505809 232.4523844 47.706146 108.9413281 16.57983438 50.96191488 40.05876027 332.8302903 55.6371799
Malvidin 3-rutinoside 13911.67832 15280.19468 18405.38665 10030.74966 15321.15691 13824.65433 7255.625358 3723.823819 1645.663277 8847.489632 5962.191075 6971.295214 1745.387102 21.98887926 170.5856243 226.0072141 226.0097346 385.1448108 1311.908516 61.65982149 145.6258058 667.06904 58.48596353 630.9519026
Malvidin 3-(6''-p-coumarylglucoside) 26790.49562 26168.11819 26928.77256 25929.18815 24679.65738 28115.60582 53563.0238 52055.3434 48537.79815 50887.89789 57280.0149 60032.37209 131648.5498 127357.3807 129943.7704 126649.7041 114507.4936 121530.8245 50229.26745 46873.05992 47942.41973 49698.96159 43174.36958 50791.65856
Malonyl-coenzyme a 693.4728156 416.2267974 1116.546639 943.2152697 896.6003195 752.3438321 1896.615037 1384.137615 1046.421272 1466.87317 858.5482773 810.0786575 2405.725655 4254.780661 2931.132782 2127.7036 2010.595455 2287.735088 3149.669768 3803.834713 2828.320692 2833.853493 2944.301831 2816.755118
Malaoxon 27448.86598 18902.35865 23585.886 295.2531376 29938.1025 35.2840965 18966.21753 18536.77679 25481.18632 23753.13115 46.01173288 29249.52821 165872.0464 167394.4802 156133.546 164502.5363 153204.6915 148109.37 574161.9285 547819.9675 586759.762 562600.3702 546545.1819 563331.9704
Mafoprazine mesylate 308.57326 384.965899 521.5245561 330.7924207 70.87260816 408.7359985 202.3432168 129.9608603 246.7188722 294.6156886 450.43988 335.7318918 13383.12774 7801.655662 12568.28871 9128.458855 6668.957131 7242.535436 469.2003091 89.21524112 686.6824578 819.8600657 331.8077248 228.9975534
MG(18:3(6Z,9Z,12Z)/0:0/0:0) 154.1717906 33.98217713 144.6923372 317.4669756 112.4990207 87.28073372 342.2029158 794.8314015 570.152827 338.0365532 211.4076483 430.8638438 4730.915845 5518.790478 5369.090608 2526.884202 2052.305296 4915.59573 1837.555976 3633.607163 2312.773394 3282.87131 2808.385646 2234.968369
MG(0:0/22:0/0:0) 10718.6121 12504.56149 14640.90793 10717.21356 14957.08591 9691.702654 2287.746669 10011.85136 6497.721824 8469.0104 7537.82302 11226.15036 448.3188188 357.0398569 206.5666531 357.0431741 4296.924137 3267.186569 4686.033909 4606.952549 6049.234246 6428.726037 4003.002372 3117.760528
MG(0:0/18:3(9Z,12Z,15Z)/0:0) 31950.46189 35509.41594 36010.64758 37155.26365 34323.10512 33472.65311 29752.4669 30080.05453 28261.1728 28125.37929 30790.71921 26619.35583 577993.4349 565396.4497 577667.5537 610069.1312 572576.5251 560936.3385 803120.7037 722370.2724 799362.754 765057.3464 744762.9587 778791.3296
MG(0:0/18:3(6Z,9Z,12Z)/0:0) 328889.4769 339421.6664 370778.1624 359595.7056 333971.5359 323492.0706 236531.5417 227858.2011 214198.7824 232004.1029 249652.435 281546.4406 5982198.982 5964780.228 6410602.044 6020465.051 5745860.086 5625460.245 10683033.7 9804720.596 10298684.35 9394727.815 10000284.7 10366977.13
MG(0:0/18:2(9Z,12Z)/0:0) 26608.67765 28039.39759 30087.18574 33158.40065 28236.34281 28072.63029 43840.22186 43242.1314 62801.22438 40354.288 47792.6228 60791.91283 68871.58165 71455.4694 62639.34493 62768.29888 65576.66589 62566.57229 34999.01077 36068.8992 38722.65104 36646.39695 35921.98808 40901.00681
MAM-2201 N-pentanoic acid metabolite 848.8592431 361.0321206 1122.412 836.4062647 386.3908236 509.4063978 1665.698689 910.3384968 1508.520356 2605.608039 1973.091411 2091.352567 29913.66811 20953.32029 26419.34623 40711.37953 24328.92059 23154.37867 25302.68357 24856.88923 34584.28933 30514.56674 28611.51811 28283.80967
Lysylpyridinoline 5972.027711 12014.85803 6928.012614 6867.818862 7908.683866 6763.483103 2783.905488 1692.575271 1050.917082 2230.108834 1678.93331 1410.315198 177.2602456 162.0365482 50.42133214 216.7618793 259.154543 563.2957678 93.57438866 50.02863771 411.4413251 71.35261958 134.1011907 306.2204167
LysoPE 16:1(2n isomer) 8649.113744 7584.518695 7869.390481 9283.237109 6620.782717 7580.774932 23870.96423 21324.68107 18289.29694 22485.00097 26225.12677 18613.44842 77461.69238 56512.61935 75280.18978 58927.92725 82227.99121 77515.20352 41357.88999 38583.24394 54479.63366 49531.67315 48496.27921 40990.13593
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)) 1159.388279 1406.800568 2039.989815 1352.488887 1539.562619 1283.903312 771.8993546 363.4102253 768.8194427 732.2611017 241.6876183 895.2461824 14728.48174 7160.745714 8283.295413 16273.42293 10226.60138 11289.7343 28241.56257 8131.703996 30447.49608 8002.025071 27564.43088 29305.37806
LysoPC(20:4(8Z,11Z,14Z,17Z)) 109114.423 112629.8396 107728.4449 114176.2046 103179.8107 105099.3789 100883.953 100103.6729 87415.80333 93175.59574 106301.4201 96499.7314 300536.5833 298441.2612 288847.5403 292345.9499 292861.0729 283321.2707 231856.0973 205885.6402 224322.4237 223793.6 221015.9594 235399.4486
LysoPC(18:3(9Z,12Z,15Z)) 79882.84766 85948.64262 85503.42243 87902.4411 81839.94496 83657.99463 80104.36504 83416.60044 76001.39629 82903.30959 144262.2199 127378.8461 851368.1046 804633.6063 794121.8099 817383.8455 778086.0784 770615.5333 507566.6652 482966.0131 520836.4846 517490.7709 619533.2413 509321.2789
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 3501.922052 4785.46905 3775.516134 2315.813069 4380.037634 3065.994349 7017.297727 7435.502491 4633.185703 7331.852483 7550.656061 7449.380635 7312.481874 1826.96984 6054.209051 7707.25131 7034.776073 8011.681138 6588.253645 5052.401408 8568.514581 7096.51802 7629.641016 6271.970218
LysoPA(18:3(9Z,12Z,15Z)/0:0) 2078.130217 1348.808193 1195.575295 2523.072982 1771.515033 1960.212889 1892.754649 621.6835865 413.8871171 887.3957027 1518.210682 654.5552946 8240.432561 5351.874217 10003.1884 5691.402933 13112.00477 11943.35566 3334.613955 8434.497859 10149.27724 9579.468186 8013.666527 8560.133664
LysoPA(18:3(6Z,9Z,12Z)/0:0) 13854.98228 10870.0281 13744.86118 14645.49697 14184.80878 14443.72813 12615.91812 12592.24415 14884.45241 11545.69406 15710.34359 15702.62982 26958.00592 26397.5107 37416.98583 23099.10365 23085.22226 22906.43617 26343.01194 24697.73869 37608.01318 25630.2313 24329.94057 23060.76523
Lyso-PAF C-16-d4 4758.555714 2857.935516 3114.649123 2975.013694 2763.840074 2347.635552 2456.967318 2626.695877 2439.901376 2066.80436 3177.627491 2528.152855 8718.750363 9094.648144 8176.961707 9347.32841 8476.493549 8673.686095 6589.111881 4960.168158 6351.754252 5004.199312 6032.337219 5629.5013
Lys-Tyr-Tyr 5634.714116 125.1573973 143.2288654 127.667323 80.9840504 160.2947181 3856.337848 15.22638648 100.745114 229.3311986 135.8454041 176.3591186 7727.102321 7856.776932 7204.072622 8109.396909 7147.938896 7775.042814 7666.780781 6965.374472 7042.417497 7218.968293 7311.040389 7180.781776
Lys-Tyr-Thr-Ser-Ser 54679.37853 55252.50161 56155.36697 54943.1818 50957.08754 54172.21797 75933.0886 83170.82003 71891.80199 70439.57607 85133.56195 79565.49345 12698.66198 10108.35744 11595.26622 12966.39255 11023.93748 11721.92907 23775.66035 22102.88683 24775.5278 22689.95178 23992.26297 26179.83394
Lys-Tyr-Thr-Arg 492.061645 884.8776703 1423.871662 1553.787222 1388.488923 805.8133248 2692.885723 2746.743968 2663.212321 2677.579958 2976.40353 2610.393001 6140.690952 5696.309614 4354.22636 5104.748117 4811.542883 4594.426194 6032.165807 8413.013946 9040.728472 8645.245725 8095.315641 8459.742466
Lys-Tyr-Ile-Glu 2727.868502 2355.743841 3324.44106 2532.190695 3792.100625 2171.131699 6365.100298 6257.191018 5300.429528 5579.295839 7895.697193 6161.687953 98.69115213 49.04373688 647.5585025 2088.735033 382.6533642 469.8677876 179.164421 587.4263612 417.6727873 103.4657345 371.852418 686.9767419
Lys-Tyr-Gly 13510.3491 13388.55151 16598.9114 16780.32833 14025.72284 13849.09517 9508.137771 8881.38714 13573.30171 8637.947612 9592.991332 11526.42477 431.7254251 149.8064384 157.4630087 61.10729833 90.28894543 48.6836051 249.1819689 42.9054896 278.0277237 81.33194762 35.99995963 68.18643895
Lys-Tyr-Arg-Arg 38.56309186 46.68218868 59.7398156 101.472372 67.74792539 79.3140015 114.1165925 88.1915519 60.7153918 76.83986787 132.6815984 93.16354044 1087.735271 1524.592119 1001.660625 1430.459188 1187.558782 1081.880918 295.6516507 501.3240071 410.892429 225.8999234 429.648141 40.24432606
Lys-Tyr-Arg 1861.508001 2345.614719 2432.501769 1923.530501 1558.751573 995.9111212 65673.73423 62764.13091 55932.05171 59961.41183 54348.56116 53334.33928 6995.303479 10032.21788 7701.431314 7821.812382 10375.48813 10504.52682 22.89883594 1355.381251 34.16649839 101.045511 1468.979612 95.59375947
Lys-Thr-Phe-Glu 2850.176098 3394.285402 3180.356859 3110.429363 2716.541986 3033.158091 1704.502154 3172.334409 3386.263227 3273.185355 3484.298168 3458.517334 7575.196028 7880.774017 6687.589063 8076.880056 7332.997184 6926.779424 7014.132439 6258.592741 6624.843469 5906.997809 6171.108937 6715.406266
Lys-Thr-Lys 340.5397771 418.2659196 576.9895187 553.5728861 625.3812565 584.0155308 2808.681528 3675.752915 3090.102512 2321.620939 5312.817821 1612.490092 186.5167226 42.94498559 55.85673256 143.0723593 237.1407221 187.8732594 190.1579668 133.5812827 154.2085678 64.91415093 235.8795944 369.393775
Lys-Ser-Thr-Leu-Thr 15.23712665 15.67257054 39.18126527 1180.652198 303.8555977 605.116768 638.441402 450.4177162 628.0795834 814.8179598 448.7653871 428.7449347 5467.268061 5461.051794 4848.209307 5600.105306 4942.880365 5815.672552 2168.266591 1758.05766 2168.722774 2114.769473 1859.820476 2131.59207
Lys-Ser-Phe-Glu 110.5191834 465.0273955 115.7819549 253.9313585 611.1687492 112.4932448 3344.727254 1056.162658 1056.461235 3814.267277 2698.49139 960.1898136 19209.11112 20148.49814 16996.68921 27393.51879 18519.53204 18551.10577 18427.06607 18765.68209 19361.60068 17027.805 18437.91817 21601.85944
Lys-Phe-Phe 2671.58601 2724.650455 2533.612453 1205.907156 2714.61422 2668.607904 903.3192686 759.3903304 602.8084155 203.1422471 569.2982992 815.4998931 188.2096735 101.1840792 199.0240915 189.150677 159.866693 17.08497316 169.7926589 32.34823628 82.45328653 70.80500089 82.52437649 56.71681496
Lys-Phe-Lys-Met-Lys 87822.26476 84217.04146 98473.33897 102464.3492 89585.97901 88544.83123 51783.55525 49264.59417 46915.16846 52879.35348 53678.47515 55488.03614 48341.49236 48179.00952 46140.4905 51049.62941 47500.85991 49849.51062 47260.57923 30719.06143 32871.04884 48864.32175 31351.00446 32605.81503
Lys-Phe-Asp-Lys 1138998.148 1143456.669 1171749.277 1321762.81 1254313.479 1160983.762 1052266.355 1011134.248 979158.1951 859610.5879 1022283.889 1003783.505 12231182.18 11699371.84 11935968.09 12833854.55 12159718.1 11607226.12 15263028.15 14367286.68 15171847.52 14981168.08 14691740.74 15142975.97
Lys-Phe-Arg-Lys 5084.723906 57.71849755 5298.165712 2831.467984 3892.216815 3654.625992 4094.740921 5365.972821 3425.166474 3401.644434 5817.144302 5129.191837 70108.75004 69462.19084 63379.88559 70646.19585 65450.13883 69355.33797 35067.61149 30644.22288 34856.91725 31396.58924 30595.55688 31524.14121
Lys-Met-His 34249.18017 25174.78293 34086.44414 36200.55778 37751.68854 45188.78267 32398.17688 23668.71249 51344.33423 36458.11887 51357.30965 56828.20039 164816.693 124418.3573 291239.4457 113927.5277 111778.3782 104822.6745 125274.2818 98505.95858 256515.6548 116985.9505 122671.2549 107516.1427
Lys-Lys-Leu-Phe-Tyr 11505.93705 11797.34937 11420.91061 12958.366 10599.99709 10856.10502 9528.461779 7924.510099 8236.465541 8579.001056 10071.78475 9281.537249 13875.27055 13864.9087 2094.730191 14541.00678 14358.84622 10656.80326 10783.83562 2296.940101 11938.7214 5462.615474 10397.89731 3140.785184
Lys-Ile-Glu-Arg 359.0174288 324.6651405 568.8118288 10.77914126 324.8097108 342.9545887 9.077141028 16.13703779 2.899651059 9.455397415 27.67281999 32.40063746 10065.92236 13058.73397 11059.68424 11570.59781 10753.86295 10616.27471 16506.93597 13242.75705 14797.31692 14565.59855 13434.6571 13707.82701
Lys-His-Lys 2462.65829 2561.927336 4988.039825 3689.088675 5943.03966 5680.035352 4830.697885 7894.820892 11852.1884 7189.90131 8240.399392 5863.646925 373.3661555 1877.063044 609.4168208 336.1248306 488.0282431 952.6508204 4331.692985 1847.431077 629.3572046 167.4492862 549.3387265 1018.472431
Lys-Glu-Ser-Thr-Leu 11.78260406 14.38875886 10.03494393 9.258072156 5.766779084 4.692940654 25.1493613 2.226124522 29.63174148 12.29396413 16.56571097 22.54218578 35.00652925 30.94985807 118.1388762 13.31676545 22.63250116 40.24101541 1423.041095 1381.574644 1521.477004 1526.276638 1375.012696 1654.505935
Lys-Glu-Phe 10211.78477 10363.38828 10150.61627 10584.55115 10405.92685 9967.492933 10008.27048 11730.97716 9821.704572 9965.538699 11340.01819 9706.010033 19173.92466 18876.78481 21704.95044 20591.101 18973.4856 18416.13675 17345.08414 12472.84903 13316.57058 18137.36107 9773.900215 15077.85806
Lys-Glu-Glu 7513.649401 7664.966612 7985.71586 8394.431701 8201.97805 7740.1917 12855.75648 12290.86313 12069.92854 11254.74952 12743.36945 11945.38519 61763.1682 62161.23256 57188.38323 60000.88181 60479.61131 57818.52001 82530.74726 79805.50046 84194.55538 86128.92505 84060.22709 84118.84007
Lys-Asp-Tyr-Glu-Leu 2376.611481 2764.134698 750.5362475 2852.689246 2775.933607 2179.247251 2683.80322 2979.545907 2553.245208 2665.212697 3538.621458 2878.407837 7734.841306 7604.874115 8158.944882 8172.219941 7653.862116 7224.104568 3165.369597 3571.146382 3427.003908 2989.53678 3525.458181 4531.891134
Lys-Asp-Trp 22.76927504 28.19891158 619.978232 606.2084532 168.9739568 261.5210196 344.2370762 62.55243741 204.9620956 255.1344277 50.99015993 169.8598559 4465.866254 774.8939745 4719.819315 6274.033027 5039.052776 4202.493617 18093.35431 17788.8599 17652.688 19273.09471 15793.00952 18475.52824
Lys-Asp-Lys 553.6506083 1242.573047 945.4662571 1159.760313 668.0083976 683.5256984 666.8590809 921.3254713 778.7254885 389.2247758 1213.636394 850.1886871 5643.39244 4506.345576 4177.962333 3952.474859 4361.170135 6035.8675 990.3422041 1226.828431 1256.26547 1255.640051 1510.536739 1448.25709
Lys-Asn-Cys 56.88925983 122.6520206 189.0324484 85.08299149 136.2535524 81.50251224 1058.495377 964.3163817 385.3857466 1163.85555 1365.550766 897.9275584 16477.54358 17317.13872 18226.67902 19002.32646 16817.68886 19128.4763 1783.550895 1169.821389 1660.513529 1162.254444 1747.918773 1653.805494
Lys-Ala-Leu-Glu 478.3349799 65.0904744 121.8941892 122.2108617 264.4685105 122.2112178 894.6091844 739.3065324 408.2986424 411.6804531 546.9354731 686.899208 5758.69417 7097.440816 5304.770296 6516.158716 6132.867467 5886.853317 2238.091298 3826.060591 3029.095169 3234.14808 3108.936318 3366.875467
Luteolin 7-glucuronide 20511.13583 14422.57227 18088.64523 16758.82573 16656.09817 16289.31 8804.37984 433.7568967 8054.577322 8311.76346 1351719.293 1086861.576 11465809.96 11827702.1 11288976.88 11565615.2 11310128.06 11044330.94 20889493.17 19180528.67 20416819.31 20721048.88 20807320.44 20658701.16
Luteolin 7-O-(2-apiosyl-4-glucosyl-6-malonyl)-glucoside 88710.03496 87020.26108 81995.15059 86166.42679 76732.70421 78531.24728 53956.76305 48968.41957 48298.05838 51088.48407 56652.59308 46735.54544 305.0505469 3725.974738 3174.398643 429.6505436 247.8234158 87.26965058 15200.15108 850.7620625 321.7757185 155.3648686 90.75700162 899.0144773
Lupinate 169.6002827 604.5674619 201.5908173 87.45800127 355.3390022 272.4216584 198.3007846 210.5506023 54.11825005 46.38702451 276.5888098 31.31125595 1451.918033 2053.477162 2367.00179 2284.462515 2195.571511 2140.531248 3389.186786 1786.02191 4049.530097 897.0034193 1591.820312 1909.502152
Lumacaftor 95733.60169 92553.371 102692.985 99162.12752 78326.11128 65922.92167 90058.88554 86168.86722 75317.0236 93310.23565 99655.02004 96458.7057 2253.40847 1312.10581 1748.852211 1929.049825 1568.25808 1740.243966 1425.607885 85.91854611 2896.307054 3692.119206 1160.070098 89.59013587
Luciduline 11523.65372 11590.04809 11129.54463 10972.69708 10194.03607 10818.18459 11666.00982 11242.60363 10594.19629 11371.93388 12004.86179 11221.15194 11365.35076 11721.32057 9066.688038 9941.964497 8370.56895 10895.05454 11710.05608 6066.503794 8730.089367 6664.577944 8222.052297 8440.692566
Lpe(22:4(7Z,10Z,13Z,16Z)/0:0) 5116.070777 4193.658874 5285.850442 6203.110068 4953.018181 5678.388667 3928.326021 4966.034375 5910.753503 4762.39399 6419.023523 6608.300432 13104.38736 11146.25104 19021.98583 10107.68235 9990.734752 9496.860524 8838.162595 9092.782932 14083.08715 9006.610788 8420.867224 11562.96523
Losartan N2-glucuronide 16237.0163 18850.14916 18194.45495 17490.83565 15732.15714 16703.69834 6068.480492 5765.125813 7429.958786 8561.127159 5367.264991 5440.747482 10.37589344 1164.239857 1379.664054 1123.083877 1178.496051 1497.254678 31.81929418 521.390909 427.4758432 36.31544372 51.87992657 72.28519356
Losartan 3-[(nitrooxy)methyl]benzoate 11102.4724 10517.16905 10164.40756 22009.08961 21300.43188 10219.71698 13966.85249 5980.455366 8990.812122 10734.43019 14036.35292 7242.124136 79.18753245 54.46805481 43.92341651 361.0572047 35.57974961 463.6165026 353.9111912 26.27777967 234.2984816 18.07466945 26.12893058 180.2124734
Longicamphenylone 17681.01548 15108.36362 15427.19945 15151.70352 18021.02972 18639.88717 14194.8388 14609.64579 13901.55479 14528.32757 15179.74357 15266.71635 16064.23638 15646.85748 15992.33604 15984.62265 14286.22753 14216.20165 15593.69859 14634.45735 17600.087 16603.92139 14784.37865 14817.59768
Loganoside 143156.1491 140917.4005 144613.6923 147965.5121 142076.1589 143516.8616 146799.2316 157952.8272 145703.9552 154897.7652 156829.7624 144117.326 76816.35914 74576.0337 74525.70124 74713.93601 92393.57436 72809.06332 48023.71978 32660.04728 45484.16738 32391.96197 45479.67956 45526.24411
Limocitrin 3-rhamnoside 60278.10328 60522.12317 60429.5119 66744.43926 62953.21067 69579.78846 49670.43998 49344.93947 52933.27481 58881.65816 60612.01806 61988.45879 1662.560874 3297.54605 150.6236398 1738.074716 2234.050274 106.2930277 2744.386539 3519.207089 1994.407029 73.08871081 15.06251085 3126.18107
Licorice glycoside E 9426.47988 8756.010749 10410.62636 10020.90814 9210.903458 8684.344159 8120.488298 10044.92512 6729.374959 8828.4693 9453.346955 6430.121833 25953.46882 29470.12102 26191.85415 29234.96947 24732.75237 25915.17279 8259.363786 8842.294749 9260.625851 9691.228443 8125.732436 8995.969848
Licoagrone 240.418991 145.8079145 167.1560465 170.1654759 159.2290178 160.8644909 288.6359799 203.1377971 229.549946 188.8890269 242.1892794 53.50381552 5603.98875 3395.025758 5655.942646 5567.43398 4586.898716 5527.119996 16346.43586 15399.58825 17388.43389 15226.12543 18382.64836 17608.97561
Leukotriene A4-d5 methyl ester 121.7418155 54.16134155 2064.473343 280.5136573 2186.987365 65.18558399 44.09634779 28.03933728 299.2277541 540.1457656 6.949970448 490.0262006 9066.54075 8007.049163 8865.66693 10194.39651 8484.586561 8755.892584 6078.848587 8583.865888 9254.636644 5524.181547 4724.199104 3826.699293
Leucocyanidin 396.9868094 805.2169608 695.4837276 1509.020148 2605.708518 961.7850293 594.550047 2023.447622 702.3974858 586.7015939 1033.462733 682.4903648 27433.33287 26753.89963 32729.63255 39340.06143 31639.71523 21147.20086 21793.57575 22160.68858 23859.7025 24536.88968 28867.03683 19401.30989
Leu-Val-Tyr 5617.565511 5315.770315 6160.089214 6786.901675 5103.546957 5639.335937 5292.191183 6004.773219 6093.412068 5724.383813 5833.02187 5765.795947 16991.76421 16031.30772 15775.28685 17374.61907 16246.12438 14822.77937 10257.50304 8941.329675 5808.510201 8610.863735 11771.06791 10760.40641
Leu-Val-Thr-Leu-Ala 79.76189698 36.29102588 39.17675749 58.96859523 102.5122078 71.1414654 92.40105714 42.77677769 41.72567664 60.65999607 83.41406224 76.18399692 21.04598866 281.356366 23.66070101 101.2433966 108.9952908 215.8997356 1222.119593 1290.793537 951.2292791 1264.096466 1573.227532 1663.077357
Leu-Val-Ser 126.5150878 183.9166658 105.5716865 194.3883848 136.1724184 281.5371249 1165.400439 606.2434477 770.771021 1016.839637 2290.010028 989.8569248 1581.742879 2342.129423 1825.805134 2729.369527 2413.209967 2535.514439 26.3736951 15.51398906 34.82886714 11.63547397 16.52236484 311.6655665
Leu-Val-Phe-Ala-Ile 2939.117728 2681.722768 2389.787821 2834.722362 2441.453586 2108.818399 2827.54299 2446.451397 3124.642513 2815.906371 2627.002196 2181.801635 8630.726876 8355.143788 9154.062287 8389.160728 4781.045069 5836.048785 7459.273523 6120.740929 10411.58871 8967.83718 9364.350794 10199.09465
Leu-Val-Leu-Gly-Phe 2302.078942 3459.745815 2331.413288 2145.582144 1698.084241 1924.953853 326.9458504 377.4841835 367.9745445 102.6411608 75.93117622 84.32753341 15525.4539 21460.32022 18481.46279 16114.30222 15974.39261 17025.2494 29874.7365 28952.23475 34303.84934 33417.77606 31005.72247 35100.21202
Leu-Val 8170.162579 17868.65911 8382.289918 8928.872168 17976.01952 8681.601302 9903.041919 9310.618625 8996.786728 9464.220968 10822.08991 9658.806804 9515.034613 8839.721482 8839.522182 9111.388919 8674.664303 8852.116674 5765.529895 5563.784211 5795.632863 5515.261817 5195.589254 5937.666916
Leu-Tyr-Val-Lys 830.4774523 1535.107516 1455.879863 1429.399501 1685.771544 1350.638757 2690.213792 2455.662072 2240.041003 2570.867148 2717.41916 2195.637039 19092.02004 17632.54538 15739.95105 18974.88515 17421.17145 16949.35507 11126.92488 8675.923897 9825.70134 9381.550855 9763.765902 9962.255482
Leu-Tyr-Thr-Lys 2609.017588 1515.174771 1380.766266 2354.544526 1408.362181 1705.534269 807.0906434 2800.258072 1706.960489 2381.223252 2008.866758 2929.483689 2013.821876 2920.535169 2364.248312 947.3589291 607.2833927 2750.242757 2988.787711 1312.65574 1655.752948 1537.507696 1634.72716 120.9393087
Leu-Tyr-Phe-Lys 389.9683063 564.5965411 299.9516362 381.2693384 72.05689046 365.7091708 569.1515672 754.1983335 565.2056627 1316.673243 788.5557836 16.95466596 8108.810029 8067.185296 8180.457739 6253.461439 6605.279202 5946.095873 10903.78508 9334.29023 9052.391178 11127.44152 10435.33006 9535.796532
Leu-Tyr 37351.34225 38015.98301 35778.51315 39599.50513 36411.9063 34671.08464 36890.70084 36708.58427 34112.73538 37730.66795 39572.85887 37060.95375 32049.35561 31603.55935 32207.16795 33463.63477 29380.51585 31474.43451 18274.07321 17825.75238 22583.67698 17460.44532 31907.06925 18037.65408
Leu-Thr-Phe-Gln-Met 407.6773577 846.6235851 699.1429539 518.5195016 583.0728563 570.9460892 14.32844044 229.0674364 445.1706588 25.26073868 520.9253307 14.43460885 3859.300613 3384.98945 3350.205714 3363.793438 3291.78108 3083.705199 10152.3894 10973.96084 11353.91154 10347.25285 9080.960769 9856.404481
Leu-Thr 1188.836757 1578.652461 2175.106991 2189.743273 1574.42162 1466.478275 4267.928109 4818.22764 4463.373279 5329.70548 3660.44126 5029.173895 5740.82123 3305.646975 12055.68585 5210.948888 4665.399414 5440.892514 3429.041052 5973.981974 5879.042964 6230.980787 4090.619 4945.206465
Leu-Ser-Ser-Asp-Ile 885.997823 441.5582285 491.5081243 1203.690063 1229.221358 399.1581092 435.1220525 2639.253274 2754.437102 3213.576654 3535.535982 4583.254476 23453.23804 25424.34971 24675.32949 27196.95709 26870.79761 26344.14332 19078.71225 17776.75803 18669.67942 19296.35444 17683.29692 19246.78527
Leu-Ser-Ala-Leu-Glu 860.0276461 951.0237861 1190.11703 738.5191857 1130.388208 1171.628593 404.0172101 722.9085017 75.32004792 919.6529423 942.809149 790.2060024 11191.98424 13056.61056 11021.48048 13242.79514 15045.11696 12082.84388 25923.49054 18985.83894 21749.86814 21327.03903 20443.1732 22719.54801
Leu-Phe-Ile-Asp 84.8499489 1065.784671 53.25575642 1047.770125 25.28063986 55.79175883 265.3287408 47.65566642 220.8431616 212.9974101 409.0266606 1956.32817 39278.77928 41806.06175 35822.4097 41977.60937 42754.01246 41492.512 17927.32483 16856.14479 18793.85355 18408.97529 20867.73267 17452.37076
Leu-Nap-OH 68101.8735 103056.6307 117947.2254 72705.20867 100210.0646 68285.2083 246655.8364 255192.5554 248464.5981 107611.2389 272469.2901 184424.442 47826.22898 99010.62777 86688.9744 26390.79619 49964.38524 114360.7278 6030.239337 7118.596888 4073.146614 8274.655513 13032.4071 6197.950049
Leu-Leu-Val-Val-Tyr 4059066.929 4060176.122 4102481.376 4230073.033 4049536.887 4110006.556 4488131.417 4506408.353 4340685.462 4413664.332 4700163.191 4519702.684 47229.65945 3692395.947 3704453.142 25442.29078 35041.19894 23708.48245 1779451.791 1035285.545 1889100.094 1867780.353 1706843.529 630895.4873
Leu-Leu-Leu-Pro-Gly 24.2916455 188.3872347 199.5202937 91.09454397 64.14524508 264.5177618 187.5028165 198.8893316 74.26733809 159.162577 311.6191533 249.8778662 6478.4428 7182.994462 6027.881448 6985.658894 6820.395899 6076.26607 24642.2757 21115.95519 18046.98437 15538.94728 14806.56221 15781.41513
Leu-Leu-Leu-Leu-Ser 2986.952267 1868.319232 3243.981534 1486.707674 3281.455372 3995.378218 7224.227949 6888.103801 9957.086321 10523.39189 11664.01139 12622.03659 10443.95083 11136.22522 12207.11618 11948.57622 12125.54783 11267.64605 13989.93214 16266.30913 13439.86631 14059.60043 14353.60269 14351.70225
Leu-Leu-Asp-Leu-Leu 1477.319434 1126.119007 1237.103003 1441.047681 1414.544202 1015.324572 1805.424691 244.6046889 1917.646205 1470.581026 3049.797873 1704.079258 78637.9917 72341.51674 67105.38007 70942.48755 63932.78541 67881.15753 10660.65005 10233.66671 10983.05046 10748.52331 10088.08668 12307.31888
Leu-Ile-Tyr-Thr-Asn 387.0469883 464.5945071 71.20900413 48.1049364 320.5193841 330.0865911 416.3264511 341.8361483 615.8469975 241.2845815 30.69916755 317.1674112 10977.89074 10727.75246 9359.490069 9601.614384 9872.601055 10541.54461 5738.360891 4141.081431 8792.995581 6214.379655 4316.550442 3997.669316
Leu-Gly-Gly-His-Leu 72.51155208 28.20416226 13.46247373 81.37158923 22.27487306 128.4014723 12.62111379 30536.87563 36.78754483 43.48538374 81.80393055 30626.9623 22325.46018 23061.14472 23506.50507 22387.78357 21612.2233 22862.17425 3866.173446 3177.293703 3415.023367 4035.517113 2860.264237 3867.26819
Leu-Gly-Ala-Pro-Gly 149.7886205 972.8057303 1089.238191 898.8180475 106.7094767 892.2275578 167.7278816 110.7381252 32.81656693 39.70387318 939.1827711 823.8307206 17016.89248 16804.89061 16524.40703 16872.04643 17170.73993 16885.441 12075.40894 11812.54589 12867.31167 11359.70072 11479.25287 10886.94158
Leu-Glu-Pro-His-Ile 280.385827 452.9449025 391.8228251 314.1122643 370.399109 277.135003 228.0910779 595.0897512 247.966045 413.7206458 218.8046867 291.7187353 44.33832217 408.5938816 267.5624793 1193.907438 204.8088739 454.4755868 2416.608398 3152.135373 4017.761044 3360.477518 3915.402716 2320.944413
Leu-Glu-Phe-Glu 139.7215619 52.70750171 56.60748361 75.31450596 99.80840034 101.2310161 101.0010217 81.69152054 177.4313782 31.80662374 160.4110414 177.3578418 55.4163481 298.9622169 168.8957461 191.1503298 80.13645008 353.9522234 2514.083569 3840.487143 3240.612921 2082.518148 2267.510058 2128.207145
Leu-Glu-Lys 13770.07191 16629.35567 17197.9664 16936.37565 15874.85136 18560.90235 23774.84273 19785.70776 17746.64175 18956.88938 24096.87213 17587.29846 11053.57245 10541.19852 6362.859855 11085.53575 8933.247375 3753.605476 9813.462053 1534.128307 9952.942752 3542.994411 5170.900168 2928.845631
Leu-Glu-Cys-Glu 42627.40675 40608.11681 47663.62712 43677.37078 40118.63794 39444.1024 45244.82774 40112.37766 41598.71003 38453.18163 41389.13162 44636.36223 33585.74775 34593.17603 30187.88568 33782.31113 33658.19515 32136.06069 24697.95709 22377.66337 24272.81338 24272.45952 23148.44899 23584.13428
Leu-Glu-Asn-Gly-Glu 818.8277284 1078.165624 1192.047119 430.3489029 559.2359648 450.3493824 694.3590355 288.3142845 408.9150099 438.3377091 507.1727009 299.8161255 1769.543717 3215.465861 2598.475161 4157.309605 3689.290478 3092.519414 14310.13858 15482.09578 16863.41575 13001.29701 14926.20384 14508.76951
Leu-Glu-Ala-Ile-Asn 201.4814718 289.7667112 1279.615056 1086.967094 1704.045133 590.6557591 413.4972854 413.2711614 3013.470376 890.8209783 649.5497482 929.7817053 1324.511723 3450.468249 1021.592639 3497.324346 3775.906091 4124.224331 15705.64732 26656.62656 29686.79189 29903.02959 15853.27989 16479.76615
Leu-Gln-Tyr-Lys-Asn 1482.841659 1201.595615 949.2287837 1616.820251 1804.368971 37.88113639 1317.18095 983.310329 1026.186445 965.1318112 1337.176832 653.0374611 37711.96295 35168.90339 37003.69996 35273.08547 31251.47756 34091.48054 30378.79407 28308.36425 30989.49714 27528.7583 30461.05707 30434.33419
Leu-Gln-Ile-Arg 46.02834339 161.0476907 4.134486983 20.63743979 31.10338806 14.2038167 56.48229613 22.51750684 48.73269018 122.6424178 17.12617717 47.14009045 3457.662826 2246.750355 2033.06127 2911.26958 2265.532692 2218.632989 1581.197464 1557.999484 1212.983316 1405.644161 1313.372618 1540.988477
Leu-Cys-Ser 1534.06391 5236.573556 5471.435017 6263.904476 6535.486633 6433.309001 9594.478193 1418.824679 6156.926322 11374.20506 13010.62947 12566.61176 6104.110753 7224.884698 3373.987183 2415.549653 6344.678579 5182.989347 6798.347304 7641.090849 7339.813897 7669.078349 6974.856822 5898.304174
Leu-Cys-Asn 19038.05438 41311.666 45871.77152 40987.1424 44301.99328 23910.73483 45447.11222 50289.952 48641.26411 55792.75657 54273.09836 46958.02831 5750.882384 1304.574446 1869.802482 9.618140594 1393.004478 1032.510323 1517.009626 60.00608673 107.7959623 125.5050964 33.27424236 73.78635974
Leu-Asp-Pro-Asp-Tyr 223.6302389 723.4685663 386.0996748 226.3216872 187.6766366 563.2147915 113.8737523 351.59907 336.4189741 206.0511671 127.0196292 355.8759808 10516.63759 9808.242937 11387.36461 10114.21413 9307.664357 11472.22248 26814.92581 36607.56012 26136.71317 43161.34488 24385.30465 25584.17971
Leu-Arg-Gly-Gln-Asp 183823.9163 182944.9786 185288.8385 206818.9869 181240.123 187503.9769 224688.2243 229220.942 211628.3243 213922.9331 251413.7016 224503.0538 3275.01545 4289.765213 3724.299932 6365.615015 4560.784003 4315.042279 3239.269011 4549.255185 4721.423074 1693.939908 4043.119794 1473.885174
Leu-Arg-Asp-Leu-Tyr 324142.4747 351243.9507 345373.2016 394184.3645 342471.2202 323428.8642 204879.7831 218729.3567 192961.8244 220625.1495 229339.1276 201583.8148 169224.4046 162891.309 150250.129 155331.8411 150400.3421 146918.5831 125311.0641 118319.5328 113716.4741 119283.2728 105346.0146 131059.985
Leu-Ala-Pro-Lys-Ile 3820.144122 4544.705997 4566.280168 4801.727555 4371.38817 4982.866723 4215.514418 4399.475175 1658.470586 887.589972 4521.144749 1199.966371 2651.521694 1803.769123 1795.466575 2773.599034 2991.929978 1029.732006 1075.214227 1643.215681 788.3764976 1328.406056 967.0317818 1328.263408
Leu-Ala-Arg-Glu-Leu 7916.958541 4129.551075 7247.071395 8890.280292 7539.388694 8694.985784 11802.78325 11752.72484 10254.50648 10725.67405 11357.08422 11521.63595 20.07260063 666.421708 737.4481584 671.5986233 604.7308357 55.98022732 474.2859621 761.0925362 69.13869994 529.2584565 77.83641684 425.7857174
Leu Glu 42333.40722 26221.0305 28618.00127 27447.47898 25907.23109 24797.10985 43765.74548 45763.71588 42363.49774 44095.11583 47574.39325 31717.03506 27707.60856 30389.24034 38542.1624 28714.65388 38998.22304 28692.86463 22471.36247 21053.83265 21824.43988 33337.39728 20765.21761 24173.30434
Leonurine 2715.71844 62.03895539 2640.877752 2705.20934 2853.743403 3373.979131 2164.375555 44.13127168 1386.16376 1943.098649 2627.451494 1274.944708 76962.35901 84041.97545 72636.03641 72885.50874 58377.7719 64511.61945 58812.70739 53545.91435 60845.94555 56104.7378 56015.27463 56444.51016
Lavendustin c 14857.06446 15249.46473 15826.35811 14116.42061 14540.87122 15408.70003 12108.46536 14916.50718 15584.26695 12677.61034 15318.48467 18008.76609 9372.904131 15018.26126 7558.3729 11154.76889 7983.742773 14806.60881 4545.446687 5193.423825 3679.646428 6301.745173 5062.665903 4347.143959
Lamotrigine N2-glucuronide 201.8950646 430.960751 599.4351774 377.9193658 275.3821325 589.3277234 1525.618888 1634.008418 1749.895351 1844.678674 1699.373851 2021.189213 185.0244469 91.18706357 12.00855343 178.7634429 142.6192924 168.0957477 109.1912783 100.4771524 124.7242115 92.66617957 94.4389093 28.23502496
Lactucain A 23178.44515 25231.5478 24594.8561 25763.26212 19474.08404 23030.1927 23051.02783 23693.4216 22902.42524 21894.12716 25700.05555 23548.26899 1167.296517 1127.099952 990.5189989 2579.240328 1357.107826 1378.108879 115.1489762 599.2377946 1084.366023 458.581184 509.8723835 133.5499847
Lacosamide-glucuronide 37.60443284 11.47057419 680.9681321 26.31013099 142.7891483 38.66320012 741.05863 797.1246621 52.86112964 770.2594027 826.6361478 588.7683889 3121.95086 1092.677882 1622.899467 913.0001629 2648.649794 3468.537038 1645.326224 1395.267932 997.9525539 1293.662995 1503.122427 1945.529314
LPS(18:3/0:0) 129.7170314 405.0988679 327.6430139 305.8018727 205.9667977 186.5362381 90.85584394 150.8901485 288.3810631 277.1248403 151.1882331 307.143056 1797.696533 1466.562202 2588.065895 2184.816491 2130.837658 1909.062385 5448.022819 3639.953154 4931.183185 5094.165765 4687.024484 4628.766103
LPS(18:2/0:0) 136.1503418 142.9336907 279.4777571 100.7379638 146.5005602 143.0879922 10.79331389 295.186229 38.78640372 178.2909465 390.7347311 89.04520568 2155.659121 3171.986482 2983.033911 2547.721954 3574.050418 3148.982239 1607.917927 1591.134628 878.0927045 1061.80105 1840.052694 1919.878809
LPC(16:2/0:0) 118.8885986 89.14430035 89.91896225 73.48355449 128.722498 160.4929769 112.8851034 50.2706241 97.97553827 109.2540108 99.64871406 45.24696528 779.0918224 299.1105652 108.2919985 703.6882664 422.9054523 242.9745447 2049.592507 1831.652047 2018.606957 1907.542453 1976.487675 1809.262785
LPC(0:0/20:5) 426434.8933 409745.4219 422166.0068 434835.7666 438464.3416 397617.4263 382283.7734 388824.1641 347429.829 320245.5974 383653.9607 362377.7756 903373.2304 884194.9909 848148.5395 943049.8117 960665.362 870259.9113 1017762.173 947948.0468 1028575.944 993781.4591 961997.3743 1064782.042
LPC(0:0/20:2) 6662.670798 7818.03993 7191.71623 7293.789534 6524.441266 7052.293865 7986.354219 7083.386551 7410.612942 8281.699487 7666.977927 7841.899273 10129.11362 9005.309214 9066.408232 9384.134987 9252.017492 8577.415232 8770.647784 8664.342026 8908.061342 8366.570634 8671.273507 9489.199075
L-dihydroanticapsin 753976.5158 790239.6016 797521.6125 815753.9351 762276.3242 776029.6852 615191.0702 1127573.133 1052093.631 1022006.948 1068420.496 1055666.994 51424.4444 40.51166804 45340.98708 44612.96169 213.0795874 50449.39949 27879.35707 560.7267226 782.9179111 334.7032118 579.8836643 1793.041004
L-Tyrosyl-L-Asparagine 306508.2955 366359.8326 311967.8087 335416.1556 309443.1427 383125.5368 589147.6705 539269.9319 504327.6242 193520.3662 666266.6011 557761.8147 27719.18213 25612.36951 31644.88835 28778.99658 25803.36356 28444.29223 12228.66573 12645.96286 17154.20575 19952.29248 16421.60969 11991.06603
L-Tyrosine, 24 5178.47856 3896.605557 5099.010449 4489.827527 4308.141516 4308.301856 1489.517377 4856.817429 1775.205641 3226.425882 3759.850121 3597.03333 3619.764884 1476.74875 6237.640245 1186.042532 4944.622678 1665.210762 1162.784884 231.1589436 1146.177376 28.40913397 422.6081874 234.659324
L-Tryptophan, N-[[(6-deoxy-alpha-L-mannopyranosyl)oxy]hydroxyphosphinyl]-L-leucyl- 1882.258055 2517.421362 2181.647467 69.16000832 163.7268583 49.1010102 25022.69288 30626.30524 21837.97359 26992.92807 30487.89218 26129.6176 785.8330503 351.7900682 611.3695296 378.8229246 1401.372258 914.0178931 207.537852 121.1181788 3.849390766 137.3481075 90.06097051 101.9991859
L-Phenylalaninol 29262.30307 24383.97389 25252.54377 25790.18516 24273.40038 23775.55916 22431.99074 19906.29817 21545.16369 23416.54963 23010.14906 21297.76366 20403.31498 22634.52803 19846.20099 21477.96239 22623.33555 22546.68418 29854.24586 30711.0163 29813.40703 29191.84944 29240.84605 29984.36448
L-Normetanephrine 33162.41315 33889.1369 35231.32053 36124.0388 32940.99865 32693.78598 43934.18252 43734.02071 38851.42892 42828.72119 50070.06056 45060.92648 102735.2174 101562.2445 101155.752 100506.6928 100877.9082 100241.5623 41966.76047 41309.04816 45384.52845 45457.33986 44883.51699 46377.20702
L-Formylkynurenine 1349.555743 4183.093825 7301.040955 3920.142216 7495.12448 5069.224721 3180.586627 5299.903698 396.1196572 7803.647616 5718.989792 8498.636701 20759.20477 20513.96468 18175.38525 19315.8502 18988.61864 19938.35113 6586.255006 1529.297707 3538.054679 1613.2363 1758.109825 3619.267313
L-Asparagine, N-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]- 230.0195445 14.4560932 325.5791572 130.0546248 195.4658815 284.049747 57.52269895 282.5915815 417.0260227 27.01632971 215.9437512 173.7032167 10326.13219 9535.200367 13363.49241 14130.89109 9019.010983 10003.45789 7438.882011 8111.87928 8410.746116 7729.626239 6182.60517 8666.168245
L-4-Hydroxy-3-methoxyphenylalanine 97.47411864 39.54937099 54.70155537 654.6607883 6.163546604 71.90800763 50.07915335 38.00811964 6.645074391 20.03152185 283.5245898 541.7053761 1343.271439 1194.377365 1078.117185 1019.814686 617.3843122 622.7739065 1550.127761 2405.083409 2497.249434 2209.195624 2595.102576 1672.775269
Kioukasin A 141134.3207 138523.7663 171309.1822 112880.7166 158157.6483 114402.1406 99075.19194 91209.0599 76327.467 86375.68358 57808.36743 59875.5212 4643.410966 4052.707351 5170.006344 2035.746805 2376.840715 3231.746558 6309.463354 4015.242548 4668.605916 381.1141981 4815.133472 7110.253176
Khekadaengoside K 2447.301249 1575.250464 3018.863209 878.4948613 755.9696093 1866.058695 1286.386634 2623.312785 761.0414592 680.5920928 1495.591693 1173.405766 9045.284349 13644.12667 13643.56177 16121.53814 12052.57316 20135.02247 15015.48838 10423.25984 52649.0896 17078.70776 16799.1935 13240.14623
Ketoprofen glucuronide 835846.2503 855071.834 848073.6841 873356.3753 842077.8188 847353.8638 3938210.302 4024948.992 3707166.758 3540989.889 4296346.021 4518941.25 10215.2494 8848.442394 4837.161525 33821.03305 9442.651089 5417.471991 6503.099045 2842.806355 7435.84765 6574.590638 2653.691111 21851.42483
Keto-3-deoxy-D-manno-octulosonic acid 22665.21291 19607.62941 22850.59088 17274.00562 25108.18316 21557.79755 4835.363901 4831.325862 4648.899367 8870.674485 5548.032305 6347.762853 1731.300914 498.0948165 1562.064265 1284.945276 1225.34161 2444.366228 1887.99023 727.265192 983.3873674 774.4581222 677.0511263 923.8650963
Ketanserin 16444.02837 14162.3423 12735.56937 14070.09548 11901.37355 12669.87155 6344.324078 7602.856729 7028.448624 6207.563902 5556.083787 5270.181271 1779.15038 39.62120805 135.3650994 983.8182205 601.0465477 991.948591 1025.203375 466.6565686 695.8305111 542.1446599 29.74050065 50.91989056
Kalkitoxin thioamide alcohol 8108.205086 9023.610523 8093.948316 8441.725299 10614.26565 7621.13351 12223.65031 13753.90662 10889.76641 12230.14903 13179.70384 9151.317252 11967.44032 8278.209346 11254.36962 8235.222673 9055.372726 8609.333174 11741.30413 13818.45812 14333.69238 13907.28007 11766.47149 15559.87681
Kaempferol-3-O-(6''-p-coumaroyl)glucosyl-(1→2)-rhamnoside 22773.74441 23015.59972 21756.94507 26077.60601 28082.0288 23051.35695 17593.20819 19345.91636 17398.13058 16592.90466 16604.61942 14749.97601 3491.599198 1754.889906 1924.80466 1943.522258 1790.718842 2856.35626 1491.588275 983.2724204 1923.663782 1336.64062 1095.004776 2007.43014
Kaempferol-3-O-(6'''-Caffeoyl)glucosyl-(1→2)-Galactoside 734.4795202 274.5264854 817.535052 138.448893 619.7503421 818.9764186 4661.193835 4127.927935 6339.564285 3290.83801 9803.613476 4370.922376 110.3885307 99.857865 199.0145805 229.4637829 325.0846578 155.8426139 41.64560983 63.56197068 20.29396612 135.5001445 46.06977434 47.09664128
Kaempferol-3-O-(6''''-malonyl)sophorotrioside 7301.901573 11270.73766 8570.038191 6819.211388 5842.591237 10045.37646 11316.09913 6732.090303 12885.56414 9923.419758 6647.60154 8609.441727 18647.54243 21187.25876 21256.47919 16166.91799 26925.9804 23083.30691 19257.96669 25278.24522 19600.30188 19702.36864 20726.37035 20102.92646
Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside) 5906.739569 4330.678119 5620.143712 5441.00384 5648.133939 4949.745394 5574.809141 5143.789335 7542.990999 4844.329511 6226.164446 5913.211492 762.5662291 1852.407993 2775.724896 2093.334212 1365.875334 1233.070743 93.24444608 563.3396965 164.0774943 390.133548 57.86749564 19.36834107
Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 32440.45881 54824.71353 32907.67577 34225.27305 37788.58944 31485.66176 39389.45643 34600.02599 55931.79732 35466.21218 38769.20642 31773.04365 3425.454126 36.47000839 4070.046788 3650.382489 3097.533317 157.2776208 2430.117089 1848.728914 2725.361825 2495.266395 1437.060198 3230.222796
Kaempferol 3-glucopyranosyl-2'-rhamnoside 62508.68005 64251.20475 65072.34189 65665.866 61463.57984 60044.3014 125719.5084 125281.5841 111119.8259 112885.7166 126482.5644 127615.9108 8456.39264 9182.092019 9386.608403 14847.61582 146.5147621 11075.11392 5694.879377 3903.816215 4204.797681 5831.035067 5217.334285 4732.190395
Kaempferol 3-alpha-D-galactoside 76013.51381 81526.5328 73981.59736 74049.85155 20637.08722 18434.73832 8911.299023 8298.605085 2251.327816 31711.98317 18039.67628 57360.81753 1090194.387 1082499.038 1045922.398 1042327.255 974739.9884 1022958.288 1417031.83 1297207.032 1771915.036 1362155.14 1294203.387 1393109.989
Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside 4063.858466 3631.200458 2079.42787 3193.197832 2689.88147 3794.345477 1825.513564 2446.600239 1660.51986 1607.724548 1599.419317 1738.731656 196.2330798 313.0094802 202.8359181 303.0565308 412.749729 308.9709542 130.1838148 60.49549315 269.1201056 241.8448449 184.1470191 219.135059
Kaempferol 3-(3-p-coumaroyl-6-feruloylglucoside) 1215598.851 1200690.078 1200119.429 1223708.259 1175152.435 1221274.679 890360.2272 840374.2219 828063.2817 828950.67 907211.4681 838797.5315 44402.90074 63617.50889 39740.17559 41042.10628 44423.01764 44136.02224 17231.97363 5895.752125 5836.077086 17055.32875 22671.68579 15744.52236
Kaempferol 3-(3,6-di-p-coumaroylglucoside) 6118.124152 7901.40161 6480.574623 9288.350739 7772.158883 8611.153569 2055.666039 3990.44897 4021.099967 2275.080731 3690.366601 893.4750235 1655.060489 7374.123433 11221.89635 1296.57898 8412.393791 2877.453309 2806.054817 1228.414649 1890.491622 1903.544099 1064.776678 12083.40193
Kaempferide triglycoside 4038.585917 59.84713195 2147.549135 3650.678317 2083.205367 2928.371464 6125.77817 4134.990997 5249.169301 126.4728451 7005.441209 22.10111277 107482.812 112235.4012 104379.068 107717.8327 104375.0425 106973.2317 13927.29029 31526.79382 8843.158824 49062.44117 7713.589682 53033.18553
JWH-250 5-Hydroxypentyl 15044.36878 16579.34931 17430.06546 16527.52315 15260.04907 15661.1868 12291.09222 11563.21759 10999.83205 19739.90254 13243.29922 12052.29142 16008.13841 17714.92806 14624.62228 18239.62221 16591.7139 18538.31373 6701.254118 10013.2113 5588.883877 10402.32716 8785.400418 4227.890478
JWH 250 N-(5-carboxyxypentyl) metabolite 1.528740118 6.23887562 8.525499957 1.894785189 1.44261587 2.698645007 4.687113839 2.671697315 1.251597215 8.00013525 4.645164163 9.370815398 9.261393783 6.128359524 1.980911276 1.937849547 5.30506686 1.220133882 1.038663733 6.332695228 1.087572311 8.867955204 1.838534947 3.14459312
JWH 200 4-hydroxyindole metabolite 2157.32156 1888.975957 114.8667304 3328.327641 3670.176483 3085.07626 2681.606476 2216.864712 4026.614762 1853.232409 2805.902386 2327.302929 51171.94159 48063.58011 49780.61025 50225.91604 47051.34798 42862.65478 127137.179 103856.0929 119303.2033 115301.1502 108256.3079 116312.2763
JWH 122 6-methylnaphthyl isomer 38966.95939 39203.87 37670.93702 40793.09882 39378.05333 38371.29716 92122.95732 92460.29527 88545.26692 90641.76867 109932.0799 113408.7321 89.82948861 21.52149185 185.4813023 18.57583634 62.3816264 2667.261179 1801.158955 393.3161085 106.4647144 1760.820726 370.1300508 996.8581416
JWH 073 2-hydroxyindole metabolite-d7 686.8598494 316.033544 222.6176401 857.0160142 896.5423101 695.0498716 573.6327142 1067.19431 852.0618516 495.4848465 259.9249739 888.9596327 9499.161454 22726.21586 7752.082528 9348.516318 8927.648244 21829.10783 33496.76934 32022.62465 34542.30265 35133.88921 33811.17223 35272.93899
JWH 018 N-pentanoic acid beta-D-Glucuronide 9710.861211 10411.49602 9227.136193 10447.56849 9060.599731 10512.74991 14120.07149 14493.04067 14058.14501 14239.39646 16572.05002 16536.28208 7435.09492 6704.526 6208.900735 5974.727733 2023.946474 6854.42571 3583.835412 2852.791368 559.76753 1078.85486 2422.878631 2300.634362
JWH 018 N-(1,2-dimethylpropyl) isomer 20943.27726 22666.89125 22563.03164 25018.47773 20858.06765 22448.452 6371.258516 3972.656458 5155.578316 10361.34013 8682.140555 11227.19477 361050.9642 359222.3736 343568.6602 394836.1598 332455.4296 329536.0571 225473.6729 179019.8104 219710.8637 202016.6527 187335.6022 200293.8996
JWH 018 7-hydroxyindole metabolite 12255.01711 10896.77581 11879.64467 12429.47945 10522.06418 10940.37365 18825.60908 19156.58461 19841.34827 18397.17935 21381.34079 8966.869604 2360.797673 512.8220938 3081.753399 2525.807074 2820.924099 3570.796138 210.7150311 429.7244026 482.317763 312.6084568 345.9013432 58.37452626
JWH 018 4-hydroxyindole metabolite-d9 6949.586129 8021.964534 7232.072501 8416.330229 11306.63032 6855.632903 17499.46602 9636.546219 10561.12023 12019.48763 11520.45818 11638.34318 15158.84021 12165.87057 12258.93589 11958.82525 12215.11871 13646.94876 15165.22605 11922.59855 13654.02568 14973.91209 13239.53224 12046.01621
Isovitexin 2''-O-[4-hydroxy-(E)-cinnamoyl-(->6)-beta-D-glucopyranosyl] 4'-O-beta-D-glucopyranoside 1821364.294 1714421.266 1622681.542 1735503.092 1696133.857 1684562.566 1348355.75 1307517.771 1268868.554 1343384.918 1305170.208 1324344.08 62387.65474 56742.95338 57779.39014 57139.85374 53979.37849 55734.31523 74272.14505 65367.77301 69999.18491 66000.5972 66671.44674 77467.36919
Isovanillic acid 66212.49176 67469.13941 61485.66078 65194.41925 61816.54761 38279.76909 55069.75422 19215.01564 49914.82553 22749.73645 51882.15056 48195.62793 7092.277322 4691.651409 2545.652144 7531.261653 22098.38714 3804.333223 11303.75354 3943.26365 12247.3488 2151.027011 9604.436029 488.8268791
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 268.0812569 55.87296292 229.8640914 186.901456 241.0221888 283.0256836 148.2402753 373.8027547 28.81325084 90.95639791 138.6899554 107.1352751 6786.761726 4387.080355 5566.573924 6454.220182 7595.129824 6214.742814 2921.847674 673.8785721 2423.248206 3477.19688 906.6817043 1181.008752
Isoscoparin 2''-(6-(E)-ferulylglucoside) 147303.9875 154222.4747 152685.6762 156318.3727 176793.136 153735.1059 67047.72723 70471.92705 76952.58483 69178.88599 59280.9891 47588.96936 1199.501212 2676.548264 2440.496561 1684.017227 1401.902831 2256.141692 10660.44409 784.9519097 9877.900262 620.0203899 10363.08545 1096.387614
Isorhapontin 171930.6184 161090.1773 164766.7959 166838.2535 160552.2751 162300.5025 194496.87 190777.9838 186266.2855 186183.9097 213005.4921 185721.3111 18851.1059 14109.15283 55711.61295 25470.34073 17012.73084 17660.92572 8208.008734 16354.24208 9034.897749 5349.154813 9653.891421 9122.432655
Isopyridoxal 21389.44781 22247.35536 20444.23088 22253.94777 24033.36475 22415.96914 23687.19853 23881.17419 23042.20129 21730.55256 24581.50244 22579.26779 101.7198858 174.7195168 157.5966174 88.18758115 1117.026317 124.3153251 361.9545839 349.7152333 161.186433 106.1742748 582.1463227 382.8581575
Isolimocitrol 3-beta-D-glucoside 7829.970349 8559.328607 8578.742891 8140.589176 7650.959696 7746.053936 64488.2142 64823.8545 55935.47671 61762.30783 62922.49154 63775.32685 4961.100472 4774.227879 6524.61172 4198.235932 4392.022642 3717.178745 63.85604904 260.4562771 113.977911 313.4881799 1744.988514 174.6487535
Isoleucylthreonine 6407.594029 5155.767026 7245.137512 5760.599641 6449.964587 6611.901126 12687.81437 12950.66469 9485.189105 14020.18486 14541.31901 9626.328077 21407.42308 21597.76939 19314.67334 19692.21195 20628.12473 22660.01186 15074.92655 11564.8719 13302.09544 12049.05642 13004.11083 14810.72092
Isoleucylaspartic acid 35996.22835 36155.30057 42951.64396 37529.47882 37198.7601 36137.1078 32809.75716 28993.00351 28947.1001 29871.86825 55463.32532 49422.03237 22504.53045 26574.5008 22657.73245 30151.5073 23542.28011 27573.42021 22243.32211 30341.35933 22442.62263 26021.61364 21059.9211 27056.60257
Isobergapten 116899.8713 101199.1081 98855.90202 99882.34542 122803.3529 97388.11201 107753.8796 99982.33921 95470.58647 99730.15559 109889.8645 103687.0107 32665.0003 30777.722 24389.33725 45533.9318 121592.3359 32346.54298 1746.533392 4308.202215 9159.444352 7711.165064 2495.367387 7731.713052
Isazofos 117205.2874 128545.5015 131424.344 117645.1578 137376.6262 110506.4747 59098.04631 58274.26006 35042.35879 33609.15074 34879.74846 31852.85172 2975.328455 17.5242617 3997.972821 4219.684371 31.64126608 3532.978554 4.543346123 115.6610721 44.68710653 109.6243521 15.47982703 20.44500842
Irigenin, 7-benzyl ether 37391.42537 44272.91184 38899.46213 37316.34008 63837.98395 39952.81027 10529.18859 2390.322509 9925.775603 7594.808484 8349.484283 7339.416525 52.72492853 81.73334475 41.5197818 34.09578206 85.51443564 102.4239684 194.1939925 95.82630501 72.7971598 74.92837001 160.7861942 71.07872625
Inunolide 23077.12825 107464.5774 27276.80883 25780.70756 14485.19836 28973.78343 20064.83768 27490.38039 23246.6237 26952.84018 22030.1336 24304.8902 26287.25737 36661.93413 86465.92581 26794.6269 138905.0914 33847.70972 32467.50878 33411.70234 20326.61323 75432.8525 26042.39907 24244.14372
Indan-1-ol 16064.12789 13992.9164 16353.56643 15512.89842 14883.33444 15013.4615 12712.67601 10894.1181 15311.69208 13280.69935 17734.69955 16617.72957 27553.99 24467.89338 42673.88062 18032.22211 20226.61284 20663.9982 21156.15844 20444.54213 38007.11987 22416.92583 22207.34243 19686.25134
Iloperidone 85360.99421 77956.1019 127998.7141 81233.41976 122054.0904 77024.93137 94253.10733 92054.54344 89917.06284 90446.40432 96088.61282 92639.22307 182371.4322 198049.3951 198199.2073 193398.3902 195730.6737 198666.2816 114882.3418 46372.17184 120064.9015 112868.7123 118167.1497 121042.4781
Ile-ile-thr 222336.1551 289155.4959 352112.1034 301963.2934 320166.4163 276304.2487 4209952.373 3381235.692 3869517.159 3424658.689 4222304.219 3489003.406 75390.9058 51854.27934 45906.71824 90236.30844 80336.05442 51798.88619 657.4711792 328.5030554 526.2625869 2262.740664 521.2625739 3794.21081
Ile-Val-Leu-Glu 1337.057714 1941.800165 840.2138009 1775.729212 326.3327294 2712.756425 771.2926873 955.7680267 489.9718766 818.7565968 1194.794905 1068.742563 9902.562885 9245.324572 8622.789088 10805.96191 9122.14078 9426.861802 2021.00548 1498.547787 2271.486082 2201.786211 1616.041633 2015.564999
Ile-Tyr 11098.63488 12074.40914 12353.54438 12064.72363 12193.4585 10024.40622 14359.67236 10313.43568 12306.98029 17634.41237 18013.75515 16407.50883 29530.36794 60384.14577 29664.15031 32247.23385 27883.06245 30482.052 28444.05364 28217.84542 23084.66018 23377.71091 24745.7014 49313.96211
Ile-Trp-Thr 36216.5106 39704.76929 35849.47624 39077.13536 35954.36956 35732.85525 34700.26216 36726.08548 33983.82687 34230.86438 39700.84097 34498.45456 92862.09679 78222.59035 85405.10137 88792.95455 72532.23584 82053.26062 105636.2684 98818.45689 98642.60716 97106.42558 100086.9931 102219.3557
Ile-Thr-Tyr-Asp 68824.15948 72864.53723 66305.2004 74795.4169 67329.59948 63591.70813 44017.1371 42376.25843 42083.48931 44209.42273 45711.05626 43330.07685 56786.38829 54427.81418 55504.98133 51599.07003 51373.84672 54654.05891 33869.99752 34108.29453 34441.39031 38011.04685 38317.68864 39117.94323
Ile-Thr-Tyr 23341.17494 25924.16962 33831.98395 26872.15154 44089.58649 23577.87955 499908.3618 329737.1167 375886.6236 285578.0871 457041.1048 307856.2164 11879.29657 14359.93567 12383.33121 22589.31698 13464.66524 25920.39213 273.179178 454.0223971 43.23590678 893.120297 928.455024 776.3525969
Ile-Thr-His-Asp 7810.091386 8225.715876 9966.351251 8713.497166 7733.100339 8798.03675 477.7120389 611.482225 442.2319346 257.9547054 402.5950112 457.5741837 224.959127 263.7329096 52.58196154 81.8301917 140.58885 317.2700104 230.0047478 252.6044356 11.50732588 56.79076822 339.7070443 69.04428258
Ile-Ser-Met 1991.331058 1014.420793 1130.934893 961.7631849 1149.283601 956.6939136 1811.913108 2322.948743 747.077779 1358.580474 1947.780403 1183.976913 459463.2568 220951.8765 272625.0498 263472.0201 305164.4831 317170.1466 25782.9994 18241.78256 24041.74287 45512.08792 32963.74611 32381.04167
Ile-Pro-Asn 624.5987282 660.7332601 725.2140485 775.2712339 1069.266352 598.1578383 837.4376751 65.72446341 1161.893849 632.7539113 111.5142131 53.92489699 39059.72842 39948.65995 39140.87055 39839.9706 38038.95383 37441.78562 53516.04558 52688.48289 56166.00188 53359.79873 51490.741 55032.90798
Ile-Phe-Arg-Lys 568.4724297 54.90939296 332.9503163 3.828215266 4.098872094 304.1272373 415.0249746 355.6528392 2.629474556 543.7790736 239.6219763 365.1113978 1377.397675 1897.833324 151.5821783 1432.013129 1362.322981 1478.996937 5652.917522 6202.619843 7151.622633 6463.134242 6784.215373 7031.102367
Ile-Phe 44631.95976 41493.14543 49098.4644 48997.31704 47627.96142 36157.5216 74955.61279 69511.96463 79284.52908 65469.00923 78091.61983 75203.72881 57555.13831 67105.81478 52122.1278 53087.04052 48523.78373 51233.54423 49193.9713 53391.10202 51761.33886 49158.52936 65689.59665 51233.58757
Ile-Met-Asp 13506.82316 12569.98522 18174.04405 11152.16769 14130.65328 11237.36265 4165.395471 3699.032331 3846.240665 2831.982973 2191.931485 4366.206993 664.8804214 81.3887195 829.0307708 1699.430046 988.1168406 27.61763282 71.7577804 690.9452037 14.16268525 303.8327041 832.2665284 15.08334119
Ile-Leu-Tyr-Asp 24639.07451 26738.98407 27807.63044 26187.17376 26640.04999 25325.36552 22914.79004 22553.38203 20659.7187 23496.63188 22405.05348 22965.65421 648363.2922 606017.8829 620906.4824 627419.0108 518689.4575 563886.2473 340863.8374 328251.1953 355184.6486 372030.1036 326653.3146 343076.1474
Ile-Leu-Arg-Lys 3621.88835 13111.97588 443.3443336 751.0965164 470.6960385 756.25203 508.3521558 199.2609235 643.886058 160.7098707 748.189294 325.9012315 24909.92839 27479.76593 20329.29432 23713.80594 26084.09518 27036.43241 17682.18082 18568.41886 20473.64556 19250.05881 17966.95174 18396.60201
Ile-Leu-Ala-Ile-Val 73866.71524 68649.11855 72457.4439 73361.45154 72366.22791 71888.04761 78174.80962 75563.16835 75040.26645 76786.3894 80954.30444 78668.02444 76507.74295 81224.37729 81381.71712 77685.79509 75356.50005 75754.08202 74704.01881 72992.88074 73447.51491 72011.98333 74033.0801 74739.88204
Ile-His-Asn-Glu 7333.53858 8921.328261 8634.095267 8237.655916 8306.242358 6691.88892 7642.353904 6415.415899 7260.722416 7375.362165 8482.473021 6036.950783 2132.044495 1357.607361 2027.687183 3406.737874 2588.626468 1858.38623 431.2130364 1180.93145 2608.355124 2013.74167 2422.986439 1651.410658
Ile-His-Arg-Arg 2186.353868 1954.332937 1846.430713 1877.450553 1816.95767 1730.226591 1917.126837 1755.584088 1952.474134 1861.803665 2463.933205 1951.808757 250.4383546 1003.848979 1450.351922 2897.045092 2318.123347 1116.916332 1122.813016 829.8927986 778.504558 1762.499801 381.513887 400.5258432
Ile-Glu-Tyr-Cys-Lys 50.01274178 54.77792602 50.08319217 88.03397676 74.40172185 54.89431373 46.76279896 31.31079815 3.461276691 19.84288498 36.9677074 26.91943574 329.3817298 494.7184845 379.5339571 486.9882323 477.1981725 516.7197122 45.15826833 93.93771382 6.497380874 74.62276063 55.92612548 0.841938283
Ile-Glu-Leu-Lys 5689.93571 6430.634366 6113.402424 6791.957072 5640.508083 6682.014864 6917.838683 6487.504505 5550.715395 6415.320392 7246.996274 6269.283318 14263.69375 14095.39422 13426.37034 14795.46778 14387.11237 10903.44856 12968.30288 11279.54119 13051.32653 11853.97045 11759.68077 13631.20466
Ile-Gln-Phe-Arg 201.8926717 131.6886698 52.56788332 212.5259364 100.4323952 117.138535 310.0672261 161.2799698 349.3113821 386.8890669 241.7256408 513.940665 349.7998747 355.7761152 273.8144878 154.960825 210.9090169 305.6100996 4511.742347 4911.912379 4079.874734 5025.741945 4203.079069 4431.015019
Ile-Asp-Val 8312.903498 8656.756727 9744.779137 8360.232021 10412.60423 10895.29994 13473.94303 15284.88638 16475.82564 17527.14332 22417.8912 22480.23093 5402.953775 2460.253878 3076.286988 5965.123113 5285.099172 5696.940364 522.894424 80.74006032 225.721853 363.1169678 952.4412805 2001.157354
Ile-Asp-Phe-Arg 1715.461754 2078.778626 1619.363342 18.13984008 1770.877723 1979.537197 1703.460871 1404.90013 116.612536 69.96816089 1085.944749 1199.658272 28410.79202 29798.47277 25145.73727 31672.00616 31708.25955 27157.57058 43254.72353 41820.79753 39329.46268 39702.77623 38965.23953 40595.91294
Ile-Asp-Lys 18841.84963 2220.233237 8637.6764 5206.419054 5796.239035 6224.533324 15056.2289 16575.56042 12563.22742 16163.39809 20035.34807 5698.397301 36979.88491 34003.06288 38744.58987 27859.91551 35849.87764 35060.02448 18475.83395 23585.5503 18453.48437 19738.2501 25571.45604 27893.47102
Ile-Asp-Gly 18019.60681 17274.8434 18264.173 16908.41051 17217.0599 16474.37191 29266.50575 28187.04455 28103.92983 26094.16279 28564.49501 25670.54602 2098.117028 260.8923111 1340.581861 407.7261883 1351.165655 82.55348556 2499.143949 3509.695226 1645.39085 3095.697634 2697.343376 1468.168103
Ile-Asp-Gln 6892.831979 6285.626209 6749.513618 6764.517229 6839.868864 5760.408982 8590.479067 6952.619079 8488.717093 8213.660968 10193.28888 9592.802185 14923.4933 641.9818089 13482.94953 18455.59782 16449.34058 15937.72584 10613.37684 9768.598967 11030.59962 10031.51766 11166.10698 8114.355578
Ile-Ala-Lys-Asp 3761.242303 4023.580317 4106.696276 3579.673847 3622.957526 3615.396356 2778.002034 3809.682662 3407.940941 3639.524549 4258.09563 3786.828604 5603.185244 5053.379348 5086.995025 7159.097515 5031.263706 5796.641118 27970.33124 17760.75997 19555.80925 18783.74791 19324.5564 18881.11597
Ile-Ala-Leu-Arg 9627.190374 11567.24367 11404.55308 10691.0785 13627.50063 12667.02217 18836.19516 23554.98722 18682.76019 17348.00036 14309.04234 16371.743 21990.53862 21059.93438 19947.05589 19359.22663 22380.30673 20756.31 121191.4451 104200.7373 114811.6269 109505.2246 107613.1879 116996.369
Ile-Abu-OH 130.729536 3.530512598 148.6431612 215.3213085 175.1361805 1.86331387 224.3405066 6.325433042 37.31529101 19.41787785 220.1733538 179.5182592 705.2648873 1068.4289 985.1138359 1363.896361 336.6713574 1129.332123 10573.725 11146.22544 10782.88795 11417.79607 9853.155587 11952.59831
ISOPRENE 12104.70693 12166.87 12945.39122 13368.50771 12158.02413 11860.55508 10768.54621 11604.6356 11036.00568 10670.56947 11152.77242 10764.77883 902.2382219 2115.80461 1826.943138 181.4725757 1200.761914 1345.712166 1110.787864 2254.200982 1057.10429 864.8133744 561.0441742 1966.881623
Hymecromone 18082.39358 19381.41123 20750.30243 39735.26398 19442.62669 19460.48978 18597.07155 20986.23589 20479.5162 21466.79797 21692.32991 19113.94842 16368.28792 18799.59642 15932.45301 19182.68685 19393.37433 17473.49818 4645.254853 7247.674077 8455.60208 11067.85106 8074.221665 5412.583257
Hygrine 1576.3243 1918.314974 1117.479899 1804.214404 698.3085695 717.7495744 2250.646205 2224.273472 1976.771283 2150.277102 2410.474552 746.8288081 8689.600604 8659.822917 7913.631433 8628.020907 8676.880836 7721.930595 9059.716849 8514.394319 9262.698615 8408.625212 8555.112106 7120.729603
Hydroxyclomipramine glucuronide 10269.53859 9677.151591 13187.18867 12864.7932 13194.93568 9279.034419 15708.87848 15477.48589 13298.97836 14382.67745 15864.09839 14542.51379 1135.990214 155.8849494 44.53859871 690.6749859 54.88737621 798.0058454 1487.809023 721.9505206 692.8669925 39.79324609 952.0103267 1011.752421
Huperzine R 270.4754923 972.759081 329.3715364 757.036769 904.2669675 830.505992 467.7892322 114.3089821 296.6273885 1549.686253 331.7724553 191.7953229 13803.63775 13163.30725 13167.87145 10608.8691 12516.24823 12185.54935 15905.21646 16475.21608 13481.21597 16759.50133 15791.0474 15426.08109
HoPhe-Ser-OH 12210.74542 15271.73431 12299.18559 11221.15307 13731.00576 12328.994 10339.96617 9433.903617 9025.391323 10037.30551 18493.62617 8403.372853 23867.15993 23478.72575 24143.5309 23733.90568 24183.86797 27536.835 23120.17479 21120.67841 21495.27372 21903.7503 22544.32495 22646.58602
HoPhe-Phe4Cl-OH 201261.9577 179010.3769 166248.35 159442.4652 154809.091 168259.1469 92468.29571 106311.8299 89980.15004 82512.12543 78595.16048 74184.96798 84.43249795 5472.006037 87.32955619 309.0675406 6539.354416 6147.972633 11.11628877 81.33707352 62.43770233 85.88947919 4284.536859 4936.117916
HoPhe-Phe-OH 67172.45466 65787.0554 70988.77815 66794.87417 63223.2183 63602.17484 92692.15178 91392.41851 98461.17248 87234.70857 98229.00109 89377.4068 9893.578262 9184.36569 9801.658878 10068.37526 9906.716779 11553.9668 8783.5608 7072.790232 7761.177784 3116.880535 6105.377799 12454.97111
HoPhe-Met-OH 116136.6153 99579.8168 94541.31945 175712.0422 90443.05747 90339.52159 94239.53177 68927.62648 65203.4975 11566.70948 100653.9864 10773.16527 1751211.363 1866867.405 1889869.784 2740458.041 1824991.953 2659388.971 910617.9471 867698.8269 744589.5356 920404.3946 752094.3959 943527.0807
HoPhe-His-OH 595695.2565 581764.9808 601869.5488 643956.9595 578936.6982 625506.8458 606738.4131 602371.4813 569613.0632 611008.906 623620.8643 588234.5584 57131.08741 59688.12016 54188.80838 64195.86695 51585.12312 55941.08866 108369.6019 100928.7143 102638.5077 101998.2937 105795.1814 106091.4659
HoPhe-Asn-OH 43774.11013 43786.07196 44242.30363 1012.053046 43671.33552 44323.45727 20376.14943 16550.43392 17497.82893 13131.87936 2190.662036 20484.38816 40385.41663 39819.82796 39949.85612 39495.01081 38823.91997 39009.32754 31079.84797 29369.28399 30411.41733 30151.98153 30172.67727 30394.4315
Histidylhistidylarginine 849.1247723 1946.413666 2384.16974 1152.398358 2142.324462 1564.087199 902.703211 1846.995213 797.3870467 1106.88448 1252.849213 295.4261969 23194.83903 24736.39545 24541.22598 27144.51707 23221.25932 24541.3386 29559.99251 29125.29107 30219.99607 30253.97808 28334.44804 31258.05171
Histidinyl-Tryptophan 4710.394238 2994.312344 4091.81824 5486.21163 1801.18341 2339.540572 2734.415959 2661.76831 2803.770035 3296.347225 5571.897476 4251.673773 2412.857216 1701.109427 1150.637426 2127.717254 2875.096887 2199.156093 282.9380681 201.4500012 74.73907999 131.0921761 111.9201531 234.8947263
Histidinyl-Asparagine 167097.924 167806.6076 167456.4146 175424.1575 159723.7791 165703.9552 111500.6789 110612.9457 102884.8689 113645.2911 114305.6845 107554.5583 4551.502119 4481.636196 3620.27245 4264.162553 4898.621449 4312.983428 6928.693908 5669.094475 6216.616253 6680.836438 6505.406524 7116.699898
His-Val-Gln-Arg 8200.061069 5748.322031 7099.674311 7057.483285 5824.490186 7433.310018 5256.699648 5259.571024 5608.352367 5691.280442 6050.711304 5023.299983 2492.252392 746.7659978 1561.51999 2254.477222 1128.12568 2991.312678 1261.720879 1443.594583 2483.50476 1388.476369 1665.468253 506.8455406
His-TyrMe-OH 603.5849213 63236.90791 60418.21632 62455.04118 58817.63214 61464.37487 82540.55825 60235.00635 72101.75961 63426.88309 86275.5426 64718.7499 118336.3349 116233.2057 108275.1997 23116.54255 102040.1522 101213.8379 63707.56468 66735.06266 65763.50305 52773.86745 40131.01888 70975.44476
His-Tyr-Thr 700.738151 62.94777075 1634.518147 6675.684944 356.5690613 353.9814241 10044.50112 6914.51635 6490.312673 7451.760185 8296.867569 5901.220465 92712.6158 88561.3296 85786.25327 93769.72143 83308.5713 86343.77925 103491.0394 96635.15426 112791.4877 103750.491 97830.78574 105330.7892
His-Tyr-Ser 38.85643229 52.71989054 169.8760565 19.65603661 68.6015641 111.2975439 102.4461338 86.89056139 138.7861688 54.47817574 109.0855653 102.1863906 2680.735385 5412.433233 5154.428147 208.5352544 4483.845363 5000.36341 11371.00652 13392.95605 12524.45411 13724.19591 11698.21548 14197.58557
His-Tyr-Glu-Asp 9051.678468 7235.830328 7809.804336 7945.421084 6314.623913 8166.870322 714.3936077 219.1458199 590.1793423 793.4096956 946.9261612 318.77484 138.1422029 944.9361625 21104.40699 19941.92828 385.2524186 1096.776977 1070.237639 855.7926731 802.9969841 527.255362 466.4991317 205.5263062
His-Tyr-Glu 119589.1051 105009.2995 111099.3914 113446.4184 101029.6775 113944.4035 115488.5413 118300.5008 120806.9168 109848.1714 97303.70346 102067.421 60362.88959 67240.55297 60042.55165 63053.08088 52261.5278 58954.30288 40363.55207 42604.91443 52894.59691 52715.16231 43084.73353 40515.37479
His-Tyr-Gln-Asp 1141.419259 850.8916504 1415.483493 692.0668489 879.495432 978.0467842 1420.107092 1267.371545 445.9745463 608.1782554 1019.537283 1511.550998 6365.470532 1627.703559 5408.065247 6461.763118 8626.096781 7364.885923 1760.062354 2032.445649 1579.68386 2681.831521 1240.049502 1597.473785
His-Thr-Val 16914.89062 17976.36634 16321.56283 19083.85182 16513.41917 17332.50605 17434.2889 18355.06803 17805.69184 18935.05668 20556.87467 19684.04792 12328.24206 12082.15635 13109.2081 11396.45042 11659.15 10725.97103 9353.812275 8613.36737 9945.052012 9218.823237 9180.207311 9146.655145
His-Thr-Phe-Cys-Ala 8867.961839 2668.76722 5107.684461 6384.551268 5593.493977 7919.651965 6210.557249 5141.074311 5050.767832 10428.97139 4773.05652 10754.55701 303.4440556 354.0170395 642.7709518 915.0648577 982.1443709 326.9629721 942.1960774 1198.353802 773.5290944 1278.007753 1388.00175 1576.901759
His-Thr-Lys-Lys 10520.08501 11341.54053 11684.1616 11939.72835 10887.14731 10635.79522 8480.139002 7589.574905 8142.139364 6396.02283 8073.884565 7371.314 69039.30106 65876.6089 72636.3813 72942.40202 67634.07774 62977.53372 61812.50357 57768.8637 63921.29978 60120.23516 60422.45973 60535.27656
His-Phe-Glu 5423.076124 5538.02312 5772.660205 5446.960299 5345.824927 6010.537226 6079.321528 5913.675709 5712.418446 6629.371491 6129.469307 6678.96272 16442.23123 7614.976542 5511.805186 6127.443996 8035.130343 5540.456923 321.3546154 7584.406878 6241.322166 6065.854067 7676.69804 3239.544986
His-Phe-Gln-Asp 4855.457964 8738.103238 3883.262934 6339.080253 7170.69215 6910.881982 2443.745799 1533.898644 3016.01397 2292.894431 1100.773069 2326.755549 1957.655743 1925.296051 1433.836042 1372.208843 1236.543148 1401.681796 548.6214324 500.1836717 1869.741436 398.7693056 147.0031887 383.5184329
His-Nap-OH 192.4183678 308.4156755 575.2902118 372.3236212 232.8566252 510.9001255 503.9079855 1033.148744 761.2987245 754.862808 939.9752078 646.6115074 19615.14531 15988.31379 17980.13574 16864.19497 18123.93419 17315.47216 3216.14382 1014.138753 564.184734 1216.209974 9882.875496 2941.747352
His-Ile-Lys-Arg 121.7361943 104.0135279 70.21404943 60.77859 97.54986127 69.99556167 50807.09449 51013.99529 57.64348374 92.44503228 15.19464753 92.05359178 55558.33704 55209.30949 56410.55601 56782.51515 52384.19271 54556.62001 10329.39456 9972.196745 10076.19399 9544.943794 9575.619424 10745.96268
His-Ile-Arg-Glu 10449.20173 9605.517991 9989.325972 9092.546151 10566.47469 9309.233249 13812.52145 13638.01273 12434.99715 12290.47597 13199.67995 11855.1975 9213.188986 15678.38736 9417.406288 8627.479165 9018.081063 8325.343463 10217.25434 11197.89457 9486.223769 4174.724945 11830.72347 10094.44187
His-HoPhe-OH 1384.839443 1671.638162 1379.738864 1336.554182 2677.153263 1331.126718 41.76959387 216.5182606 2348.27855 236.0320415 1703.628935 20.45871582 11603.36671 12021.0423 9937.88892 13355.287 10611.7183 10553.13009 55002.72347 47826.13479 53735.94173 52698.20646 52141.68999 56192.30725
His-His-Lys 3371.09007 13.41737888 2526.094852 29.89335274 2734.778484 2478.241811 1856.256915 15.78522759 29.00543439 44.00136029 1495.113042 119.0123248 33783.60032 31285.54441 33860.23153 33918.49735 33693.21432 33363.527 49627.83264 45704.6488 49263.35639 45562.85132 54253.59973 46190.20022
His-Gly-Val-Asp-Lys 69587.51506 69659.78903 72973.14765 70731.66425 68711.09649 69348.67342 67530.91875 60713.02454 57486.05847 55673.38905 63495.60737 62362.83284 34722.74656 31458.06418 35584.74673 34406.85049 34533.73189 31631.70132 35532.89073 25297.23302 26213.73711 25462.12233 24435.59316 25651.85354
His-Gly-Phe-His-Val 84.25667342 77.627449 147.1675974 73.39177622 191.2967248 71.29248286 188.8484589 5.147182713 58.48432331 8.823860668 250.9029158 281.6327373 1014.274029 1037.190396 1241.556111 1160.65324 1012.861352 1189.189455 365.9344221 198.0611729 569.8745733 114.7165498 538.004148 111.9525572
His-Glu-Thr 26996.12081 19334.03151 29818.06316 24287.54782 26515.25603 24308.71272 33418.81052 33022.72581 30750.62232 31112.77282 34990.45467 29914.18995 1034.053915 451.6482 250.4061205 786.2099697 431.7537486 1373.05592 1169.162717 15.26877569 639.6578714 930.3130059 758.3955493 458.0627811
His-Glu-Phe-Glu 883.9874114 1458.496569 1006.401141 771.576957 777.5921866 777.4292994 3294.051235 2290.309572 2126.260889 3002.329724 3017.650324 3301.860317 507.3844759 140.2790919 179.1119792 211.3219288 515.9621127 440.5569989 1240.087584 610.3244553 351.9031135 126.5880995 408.194244 572.6590381
His-Glu-Gln 38.51739151 79.4422396 269.3573011 1001.290372 441.4793186 46.5419668 184.2968234 31.69668156 76.90168516 173.3320397 315.629979 125.0485875 24206.33709 23952.35103 23165.13672 23604.03839 24273.99057 22567.1461 54081.19574 51037.23459 54528.78511 55181.71961 50476.01388 51146.11978
His-Gln-Tyr-Arg 3511.307284 3171.166518 2710.157941 2777.84374 3126.462795 2716.686428 3078.151612 623.7993402 2743.43104 2898.561781 2827.530996 2866.53622 13459.32122 14618.51346 13143.22852 13705.21094 12874.9507 13138.97045 10558.53171 9495.65999 10226.19877 9873.842385 8713.643505 10381.63294
His-Gln-Thr 2472.489284 414.9053688 2940.566746 637.1242994 1173.176518 729.1856904 3938.355386 3308.969419 2728.536708 3691.778338 2687.702184 2259.41201 6578.067787 6324.508404 4954.306254 4494.667098 8156.22494 4099.604902 17325.50243 15726.00044 16662.07429 15626.78496 18327.90347 16032.15134
His-Gln-Lys 35289.68513 46224.98892 36128.68005 35598.44164 36829.93132 36090.55643 43397.91333 42139.47127 54479.17834 39815.26027 42500.47916 41399.91165 36158.59887 35254.77915 38498.77274 35678.61934 36280.1469 34867.60878 36303.63954 37168.39154 37449.41684 35730.3572 37020.3649 36145.53682
His-Gln-Gln 41295.48965 42011.46511 44249.17747 45156.19285 38206.3432 44229.30549 24843.4035 20972.32352 20162.17753 23643.08224 23280.67016 20816.12041 15415.79386 14470.14764 13464.44526 15744.94763 14608.79774 14806.14257 2748.677963 1189.895945 4257.762905 2505.691649 3680.418379 735.0925738
His-Asp-Lys 164.9538591 121.8797561 7418.566254 78.42108251 338.020203 82.28318405 95.61144217 8263.988167 8603.046937 60.84402021 113.1897166 21.63339453 41187.93056 40722.64308 38566.98377 44856.37922 43103.03665 41525.89511 184309.5231 184348.0195 191881.7649 183643.3817 178969.249 181283.5306
His-Asp-His 70896.48531 54984.82749 61892.17234 66566.9564 62917.1144 54919.04157 50731.08906 46952.40349 45303.14367 46379.11068 54441.86828 45117.59005 211242.5521 185645.0071 210467.6165 201266.5608 201240.8792 191222.4318 70468.75336 56421.56345 57918.71964 58763.03322 56390.21147 59555.19186
His-Asp-Asp 780.3354712 1284.960643 854.2418983 1239.013498 879.5397127 466.5361345 5473.174988 2411.785135 1330.484788 9415.108576 1001.392818 831.4125186 64549.80671 87785.23104 61452.13224 116534.254 102458.5257 108095.3543 36317.06364 29432.92644 35321.40062 22001.7997 34280.04912 35387.10939
His-Asn-Ile 39442.57934 36965.49122 38957.8891 37446.40033 37608.54906 38530.1718 36853.11882 37356.91271 48467.90366 36615.44235 39831.64442 38614.62457 39327.49122 39656.01051 40033.21337 37678.02794 39961.77131 38929.31756 40063.06859 39790.62986 38743.48057 40093.34927 41141.54916 39470.60013
His-Asn-Asp 22221161.8 22177870.7 21419071.38 22321202.42 21041429.6 21513317.86 20517268.07 20872072.52 20012833.95 19987335.35 20495973.64 19926505.89 16776.52179 9276.009645 6476.157609 4920.683073 4505.784694 4195.632045 4893.633079 3633.621433 972.2976594 2404.149952 3404.444294 2312.837098
His-Asn-Ala-Glu 69.30387003 70.82497867 291.5894519 132.9558724 103.2270401 144.7128074 187.9935974 176.9166212 228.2266586 104.8731653 177.8468935 48.53638815 10006.65734 10431.07655 10260.80432 8933.53445 9016.011427 8957.696589 3335.180086 3065.846494 3656.34323 3098.017187 3202.030112 2721.914686
His-Arg-Val 16191.6127 18546.41288 27724.33202 20407.16524 14278.21717 25041.954 21749.2417 18612.47306 32954.24381 16993.2103 20526.95578 17647.27132 11528.11931 19497.90528 15227.5029 15757.12322 5166.608351 17541.19007 12307.47989 5785.247087 5481.454475 6046.433098 10660.64976 3050.31107
His-Ala-Tyr 126517.264 130684.5044 134124.3961 144981.8971 144024.0099 158730.0721 107759.4813 115261.4948 130442.5104 132963.4551 138491.8593 139053.0589 9756.182157 8621.6402 9672.472366 10417.65694 9679.622429 8472.510578 2322.582478 94.94130166 2390.241898 4526.412728 2394.199964 1978.106831
Hexythiazox 12800.77575 15621.61393 13151.71513 12644.92248 5883.240028 16648.46195 736.6513268 845.5770057 1936.353539 6210.613232 6650.046373 503.732889 86035.8193 101170.8851 82116.83716 80740.61855 77967.42764 80234.135 18844.3376 16778.75369 17285.50857 17994.53136 16599.2781 19638.1174
Hexahydroxydiphenic acid 576.8233456 1421.673785 1237.780788 2070.207753 1027.956823 1454.445365 40207.2787 40371.01406 38886.3725 39540.15945 42106.78204 40490.11238 33548.45843 33078.61983 33186.63516 58.57125167 33.38379416 224.8534322 25818.25508 24397.27717 25262.98489 25047.4697 55.8881055 25248.87464
Hexahomomethionine 1042.026022 759.7315058 1360.880724 536.5011189 1887.863622 899.6504837 534.4101055 1579.973031 1839.661214 1927.28316 991.1303452 553.0499944 485.2646759 1338.892464 948.4645076 1386.80063 777.9532462 866.0828531 281.8102412 356.3434394 500.5730292 698.4859501 290.2721078 346.0683313
Heptadecane 23011.03725 18569.81093 17700.91784 18597.81948 38148.38493 19547.4882 17468.06499 22364.31424 20543.02773 17913.42846 21312.84665 17007.21898 3177.104907 2361.858757 4135.636499 7802.694454 7574.055846 5544.465446 49029.57258 47747.88925 48857.37064 46796.82551 45926.58983 48096.81589
Hematoxylin 560759.7914 881155.6412 570102.8915 605004.2073 573575.9367 929231.8507 649590.0593 660102.6064 620355.9914 644555.9378 690253.8423 1058374.963 223266.0362 221824.1589 218107.7113 225348.0896 216390.514 216260.7725 81281.41562 76945.45262 80523.31128 109780.2276 78611.29126 85611.02721
Hectochlorin 59906.38895 62718.3408 61886.55218 63501.81498 60265.73969 69432.90163 49618.65988 48633.37007 48074.61479 49712.65174 49748.80346 49250.67151 25241.51954 24055.9381 27097.20414 23438.88292 19353.28188 23034.76513 17156.17023 15476.1033 18162.58613 16855.87638 15834.33173 18354.84339
Haloxyfop-methyl 9317.589558 9767.544307 10826.95264 13211.93804 10134.69646 10088.65893 5474.460776 4056.253652 5363.278932 3593.471869 6042.943086 5277.111 196.6848328 272.5517464 452.5151062 506.0585551 881.4765142 349.6450441 141.2233891 16.10912703 684.2960085 571.6923195 110.9228364 663.0312539
Halofenozide 74504.59001 78513.28444 82723.52272 82415.72736 74571.93574 75769.59235 61920.5176 58877.36784 55255.87124 54810.59645 59955.45492 61331.09779 16065.57477 10112.68953 28432.33139 5460.673032 20976.48678 24707.46306 3540.094269 4368.798887 5995.924587 3210.118914 6516.311176 4172.883415
HPF 205118.1241 216301.295 235834.3581 222759.5951 206762.1065 208417.0756 205601.5157 207382.0326 213011.5428 213855.3613 206892.3517 199271.5059 27164.90783 28072.92391 26146.94903 29033.24712 26579.73697 25805.48612 1488.495817 8143.261771 9137.866777 9037.732948 1926.759527 7356.454647
Guanosine tetraphosphate adenosine 51637.93129 49891.29211 50958.8662 44863.63183 46223.76386 42935.8617 43269.26297 46663.15618 48422.926 40215.14502 44028.96979 44841.89553 8789.663377 4410.822163 7840.554415 7847.985047 5184.608881 6705.423036 4991.376495 2878.912633 6365.931418 4156.269046 3036.260813 5718.983356
Guanosine diphosphate adenosine 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 76.13228437 51170.48168 137.5294189 232.7961127 305.6792736 306.7547693 91.32820099 40953.11946 3020.149202 2324.40063 1658.240132 2430.932287 2204.412875 1951.683672
Guanosine 3',5'-bis(diphosphate) 4282008.367 4283178.481 4327807.322 4462406.862 4271954.897 4335745.817 4734612.26 4752575.399 4562545.794 4653955.139 4958280.69 4760253.19 787688.1694 594025.8927 727577.4618 542036.1114 344825.889 577308.5997 3040248.418 17957.37725 15216.89477 2949483.995 2951508.464 7301.880455
Gnemonol A 163723.601 156247.7827 148371.2392 227431.6345 162455.6652 151941.418 161111.0968 159600.5968 146033.7806 145923.3414 185670.9035 158535.1195 16784.07893 12966.14705 16005.72255 119.957381 15370.95704 15320.93733 15380.8569 9262.965112 11684.53723 9819.321263 10743.49623 8780.684078
Glycosmisate 961.0915068 104.9342119 468.9168369 735.7718644 40.05957885 502.355906 65.43079778 446.8347906 25.81627652 1112.530005 100.3726901 71.21757577 16955.54888 15353.46053 16981.79019 16420.54036 14929.96417 16264.20591 11651.8951 10309.34565 11070.83544 11850.00095 2340.440539 12496.53611
Glycerol trisinapate 27388.38994 29207.94598 35515.97911 28191.27781 29917.44176 37759.25496 25782.9288 26036.78515 25796.19378 22300.42641 42343.31355 25577.32287 2401.969841 2604.140825 2077.422197 2023.105609 2169.581716 628.0862248 243.3205028 724.2332288 718.8548585 478.1369637 1114.943356 457.6582286
Glycerol 1-myristate 66485.80368 91671.72394 88250.86002 88530.55687 82896.59779 71057.50123 94210.86965 84370.66887 75981.70849 93889.61588 95052.20301 95284.01795 117909.9371 94199.21392 87978.29242 103033.0563 84475.13686 126163.6185 115019.0106 112316.2525 137468.9782 110789.6886 95217.6766 141822.4826
Gly-Tyr-Met 4920.525095 6226.013077 14168.46737 10438.28526 4936.014035 5606.060812 35913.64849 26531.01153 36747.25815 26954.51705 35044.1687 26573.51895 2826.832553 1953.31706 8971.139298 8632.704388 11575.83055 9108.989347 1554.919566 857.2548894 1536.159534 844.1684851 1336.262895 836.2080725
Gly-Lys-Val-Lys-Lys 4991.02021 5003.930914 4645.172896 4846.164753 4592.531945 4226.305515 5114.566125 4901.768606 5846.851883 5025.086264 5408.43306 4822.594291 7489.208935 7536.480617 7423.387799 7155.273657 7241.296165 7574.857055 6018.773572 5755.400448 6908.976092 5613.630688 5769.677806 6509.07092
Gly-Lys-Phe 584.473489 170.1637359 109.9888021 572.6510106 63.12404465 444.2529431 582.3386445 87.67222847 243.3573001 156.2178728 25.10632781 602.7724057 7939.944583 9490.608701 9869.00623 7033.307834 8125.553623 7281.474005 17403.38929 16900.02622 16898.69044 16800.54676 17313.078 17283.15795
Gly-Leu-Asp 5734.056559 6422.037145 5557.470823 6045.928918 5852.111714 5763.813642 2387.036271 375.1332133 3808.526104 4666.026144 4353.832953 4621.880097 28144.15463 25935.33114 26763.61892 26363.92616 27701.85581 26225.32348 51648.46169 53194.32823 57679.88871 56409.73748 56770.72295 59180.79093
Gly-Leu-Asn 1259.540519 1060.723753 1138.95359 707.3089604 73.42458251 33.04100702 1024.749808 1598.629759 843.979637 92.56775529 799.1184575 242.6955732 32295.46891 29967.65 28288.58352 30801.99987 28989.52855 28639.5147 27752.75534 25738.5436 30942.13818 27683.43174 28038.191 26071.12878
Gly-His-Tyr 376.5725856 315.9522151 937.7231431 616.1799873 1713.847954 1214.206485 681.2521147 984.0026543 800.8847441 298.2951989 620.055555 918.5550556 25534.15463 12003.92219 28068.09021 23644.08567 27779.00537 20716.21996 16136.45587 16435.55822 14242.50848 7663.427106 10751.24582 16862.07957
Gly-Gly-Lys-Pro-Asn 782.775732 2074.436033 3045.261437 2146.702985 3165.857512 2752.129189 931.9651625 516.8201206 461.4958661 900.9726039 862.1110817 303.1161964 53.16400978 22.79116284 32.53538921 32.86580059 72.99864254 17.23118175 23.27897947 47.94990717 105.3324715 38.42605385 48.60263181 42.94023462
Gly-Cys-Val 485.7846263 94.28254267 984.7547694 637.3156527 197.4473885 686.568205 885.7308825 681.8154687 561.8275689 10.86930684 3494.924424 387.3953144 20021.75567 21523.58658 21043.79459 19965.05895 18455.13725 19970.51797 24984.419 25083.33001 24284.40526 29552.58301 23608.02157 28162.9577
Gly-Asn-Leu-Arg-Lys 3616.527987 4194.805427 5269.263046 5605.860141 4611.811384 3894.222864 4389.786721 3346.387091 4130.579894 3530.823223 3042.550491 3732.744765 4885.471587 9182.485924 3490.195892 3633.497225 4087.15846 3362.279405 21777.79983 19820.83893 8795.021062 8999.894807 8718.847562 26079.70394
Gly-Arg-Val-Arg-Leu 13964.09673 13539.82009 13933.06952 14618.21321 12982.084 14163.80793 13682.77233 13406.01177 14563.76668 15372.49374 14502.38187 15181.93459 13160.73094 14413.95163 13782.03026 13889.47794 13124.12548 13968.44591 12659.95805 10799.36392 12178.69331 12675.91802 11701.82703 13030.87389
Gly-Arg-Tyr 83.8145078 607.0338459 60.25888129 789.6858548 864.4272501 31.04249383 716.7452203 184.8895974 480.1828874 425.3642475 535.4951253 42.54671411 6322.183906 5884.8177 5366.460314 6025.334726 6067.179377 4848.613535 36574.06093 35106.6389 38037.28329 35682.25038 34604.51586 35537.83018
Gly-Arg-Ser-Asp-Asp 60169.45486 60292.83528 64474.98979 66043.7132 69085.19742 64231.44965 81026.50911 78099.45117 75888.29887 74301.06901 81070.47378 71996.15548 609.6463226 604.6123267 5398.116527 1143.686407 965.2858252 467.7993951 3309.166603 3419.56907 3693.992731 3309.891883 4036.256534 3287.977632
Glutathione Reducedform 620998.8918 610567.8439 691682.9905 631991.0321 691778.833 617321.0032 560377.8435 504900.5954 488286.8747 526427.2281 583646.9647 525787.2105 448141.3931 1209298.639 326425.854 1199823.248 403987.3436 591085.5971 1689786.854 1871738.232 278035.3479 1877347.612 1535009.882 1854488.078
Glutathionate 2571.288737 2100.396273 985.7960288 1364.149211 1272.955632 2884.828325 2114.07421 4660.568324 3629.529696 5072.011263 4446.956266 3831.343173 47328.63172 6791.148595 56900.80941 46800.27603 43009.48809 48399.89029 1547.751177 725.5257856 1350.601294 625.9283951 444.8024247 814.5651983
Glucoarabin 6415.96347 9579.772729 6994.098928 9463.21499 8172.181755 6899.925885 8642.208767 5488.696618 6049.587618 5472.159207 5158.512499 2587.795192 2908.438241 1642.627699 4442.141217 1610.201014 1958.117956 2513.087385 2136.637736 2034.320693 1630.132235 1647.585638 3129.301094 3094.326827
Glu-Tyr-His 64485.67756 66036.59726 63923.46758 68132.56609 63701.00925 63705.71203 249733.7984 252420.9155 234836.5725 239536.2774 261551.8735 244453.2978 3184.744582 3034.367159 8336.857229 9129.761834 5127.721308 8556.937182 3508.468166 7706.553918 6615.531324 10180.9196 8147.270491 10395.37454
Glu-Tyr-Asn-Lys 7456.93056 6428.237942 9215.063371 6659.040356 9105.790124 8339.71685 12625.33547 10503.22483 17925.3376 10354.10277 15140.13704 13493.52021 9806.006843 12362.97752 12389.74074 10282.40324 9119.913924 9620.930412 10762.48927 6262.141051 15677.01678 8098.479387 7480.665179 7567.468031
Glu-Ser-Val-Pro-Glu 820.6378792 2237.294142 786.8465383 1845.348635 1509.167934 1272.730759 5186.974206 4406.301932 5105.290017 6076.989795 5440.651097 3131.546989 31286.87234 28179.51596 28709.14883 29406.89749 27263.8094 29022.04159 126.4222479 4715.33735 5133.063256 4930.54359 4405.664389 4644.289403
Glu-Pro-Arg 28.65413608 39.05028965 45.13192516 209.1143008 32.08722045 46.83901904 28.88002538 70.70308578 88.0501208 66.38115406 59.13699828 44.28069278 1354.471221 545.0062628 885.9361742 914.0146206 375.329409 472.9728795 7388.111888 6837.006358 7239.079428 6782.77406 7299.141903 7165.419632
Glu-Phe-Pro-Leu-Ser 10.61743043 42.33215319 45.40112589 5.51557286 54.31925689 64.11444313 101.1459243 7.99758513 99.86244895 49.55104307 95.79369426 17.23626864 279.5719541 247.071823 405.0513262 265.8527829 74.59876532 430.3551377 1575.834569 1497.772295 1815.503544 1854.251775 1676.147963 1760.987812
Glu-Met-Thr 140621.7975 133806.2244 158643.6614 145956.3432 140874.85 139085.2486 88107.68201 81935.08861 58768.07849 62022.45344 66866.6809 57677.76397 16668.68371 15848.13119 14877.09178 13898.18651 5255.810131 21963.52424 31485.94664 26948.07591 46421.77773 27479.98861 25952.33232 32511.87102
Glu-Lys-Leu-Thr-His 8502.053373 10466.23072 8156.309458 8742.702187 8076.488261 8955.037849 9214.322105 9632.418142 8896.594183 6369.555827 8086.651096 7856.974122 2697.931377 3544.557974 492.3245867 387.8271277 199.3295426 227.9962461 1961.140651 947.9876444 908.3198205 1020.651706 547.321914 938.4840245
Glu-Leu-Trp 29127.4583 34589.62907 28423.40975 31266.06484 27609.29394 24847.5436 16280.06238 28975.54367 10679.73301 14537.55064 16545.46483 12337.73278 585.0835414 3295.72613 448.6689076 52696.68858 695.9731436 5984.276681 425.6181961 3591.915483 4130.173174 2405.635783 582.9106313 563.0754945
Glu-Leu-Ala-Met-Met 2288.355635 2086.321939 2424.179832 2270.603555 1925.106077 2202.116415 2336.74911 2230.921447 2251.294974 2355.322909 2311.057961 2231.516346 7305.478732 8980.784496 7514.369664 7649.438679 7950.407353 7086.990421 6754.598687 6458.791612 6099.128334 7321.682762 6760.414509 7096.934996
Glu-Gly-Lys-Tyr-Glu 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 1389.124503 907.445359 2746.088607 1208.30434 1030.571864 1357.230198 3733.295707 3030.646128 3038.355238 1981.068476 1627.137985 1055.363132
Glu-Gly-Leu-Arg-Gln 10902.65528 10760.14553 12085.77625 12009.7508 10551.84298 11194.93766 13190.67833 13219.85019 12758.59836 12969.27678 15005.14036 12631.50935 59353.71299 61803.51284 56404.68726 60068.19785 73399.10403 78806.82652 87311.70228 81469.4068 89994.06918 80812.19367 80635.91683 86936.92515
Glu-Glu-Thr-Val-Tyr 2359.070347 2505.237644 1366.810138 1546.982005 1125.998994 942.9727346 288.6679409 424.8934153 616.8684497 601.6607859 299.6175978 243.5383452 290.3829613 483.1887582 412.2467528 512.8568498 703.8936087 636.3176771 128.4299158 60.59363487 36.1034565 17.08884983 85.31370326 80.55615618
Glu-Gln-Lys-Asp-Arg 1149.831827 4352.989508 488.0636409 5115.371824 497.6049963 1650.711629 401.31736 234.2436615 660.5670593 966.1595181 988.7996805 523.2141529 29155.70556 43422.61201 43301.94901 45692.56856 40282.04548 40851.53295 62298.85391 58364.34092 63068.42766 62510.76063 60136.1399 62126.20509
Glu-Asp-Thr-Glu 261.3218769 317.861033 4983.807505 5486.153406 280.4488697 460.1962417 982.4180186 5013.006068 908.7208214 2756.137568 744.7286905 4762.127026 82847.65647 78834.46657 79668.06673 80598.97534 80212.10764 76414.61836 91105.94846 88729.81457 94112.71357 87844.75565 90154.14429 88846.18201
Glu-Asp-Asn 29178.76435 32044.71897 36384.70837 30981.87836 32174.15012 26953.32869 437480.0516 408863.2441 380135.3037 383326.0969 397411.9076 447397.4749 117369.7739 152990.4825 116174.5182 161508.8304 139941.8171 147193.0669 1423.822244 1213.835837 99.44321024 3824.80849 212.8028572 3651.527397
Glu-Arg-His-Asp 22813.44029 22353.46722 21205.73477 22291.32591 23717.89592 21657.35827 29379.88706 27039.27353 24441.67062 30091.50402 32354.90584 28876.5003 56489.37908 50969.16414 53872.86941 52179.94918 52018.82494 47727.78816 69401.52011 62960.88771 68099.53058 67381.9547 63183.7684 68782.46529
Gln-Val-Leu-Arg 8719.296373 8456.870367 8189.380312 8855.585748 8203.452561 7841.157602 8849.654264 9214.50036 8607.5366 8291.585577 10138.22459 8891.592085 26206.67695 33555.04674 30781.90781 33039.2232 32723.34054 32033.32224 16299.3476 27920.21394 29384.47642 28475.86505 26696.84343 28436.40806
Gln-Tyr-His 18859.64493 15492.06805 21379.26771 17778.03738 17153.15987 17836.80186 27364.53653 18520.91415 22598.82864 22183.99083 18488.98117 18725.24671 1833.458822 1856.398758 1169.711777 1563.91481 1747.460759 1586.021465 155.4889253 906.7684372 811.6007603 455.2823102 657.1290894 152.5327498
Gln-Phe-Glu-Lys 2372.082021 2615.459823 30.5476059 77.38924238 2336.05255 2701.957859 2697.575095 1627.31359 2570.546162 1565.010156 2249.655038 19.73274113 40441.96646 39825.94619 39106.24527 41390.18573 39877.10267 39799.30523 29238.11192 26243.58978 29668.57897 26449.38903 26298.53893 27480.74192
Gln-His-Phe-Arg 4647.292077 5161.319486 4946.193193 7627.138395 3864.922962 5070.838402 5580.13827 4940.106123 3246.420349 4631.559443 5197.408493 6077.643591 2302.408659 870.9395917 2937.539942 1589.643042 1988.765701 1222.561996 1906.149844 1378.052272 1672.055055 2514.950314 759.3269463 1569.988146
Gln-Glu-Ser-Gln-Asp 19406.40719 19025.64496 16910.17794 17066.16624 16089.82191 20419.17885 15458.84759 18985.06626 15088.56209 15546.55083 17884.28214 19169.76594 173.2078524 319.9480559 285.1283577 110.0001774 921.9718718 196.6070903 158.3477146 175.4673197 37.21257709 445.8234597 591.2237158 462.0361334
Gln-Glu-Asp 14705.79188 35292.38521 34103.01927 35904.26374 33005.82318 33152.60247 40663.00754 39237.14911 36613.66236 38282.51411 39777.90027 78.82221804 23805.15724 32717.74849 23704.25899 33939.98371 21303.23942 22851.40981 83994.48084 74572.22025 82101.98478 76356.08451 73293.01061 85430.36582
Gln-Gln-Gln-Glu-Gln 7893.693281 5830.671023 7424.890101 7868.206417 6669.445908 7016.65691 8519.164359 8285.875864 10391.77758 10958.07978 13211.12876 11349.48689 5806.85179 6269.925975 5632.72299 5471.570104 4432.562767 5363.452642 5109.704356 3920.025723 4318.317853 4491.98045 3632.156029 4741.415281
Gln-Gln-Gln 108487.0382 101395.3027 121398.8509 153725.0831 112202.1624 126814.3861 163057.8943 162545.8294 155196.0613 148014.9542 174316.0433 159385.0697 2813.578863 374.7415222 1943.520147 2051.764663 1990.402474 2133.241718 5895.46525 5927.430935 6274.679541 6204.250335 5628.139522 6202.099429
Gln-Gln-Asn 7746.11435 11386.80551 13084.9848 12981.89383 12807.67353 13670.34923 14278.52251 13916.38143 22969.65657 14022.49601 18850.75358 14073.62994 65.61718111 82.35592019 50.38453939 19.05060832 881.2105393 13.55124062 4.686944215 1550.07501 23.78151813 591.6770827 20.51732449 54.71003926
Gln-Cys-Tyr 119542.7846 99938.49516 88173.59669 91383.67656 66788.34126 134817.1006 58932.93728 34143.33564 47125.90725 45079.84097 47516.10193 41045.76432 7096.501966 50.92158991 48.81761632 7706.359101 10004.91835 11025.83365 6173.327355 4285.729162 3926.814753 3870.934549 8102.532362 5469.416667
Gln-Cys 14395.1976 22032.48245 20993.46164 22941.04429 16042.44666 19540.86907 11681.22332 16506.36231 15357.63544 13863.2024 23936.19412 11349.77843 4260.264595 39143.59268 10695.6835 48946.60776 7232.606462 34603.13351 11223.27027 7534.974993 12437.22717 14024.87858 12933.31894 14709.57487
Gln-Arg-Ala 2695.103381 4748.81634 5449.290919 2985.996306 5697.651605 4353.154655 1521.335198 2612.193753 3064.070893 1756.478567 2324.765872 2543.04111 48131.59183 31000.67289 48764.20631 42882.1525 40868.76296 45048.49721 52312.66884 46509.6772 48787.35043 50535.85617 46775.84821 51851.85665
Gln-Ala-Glu-Asp 173442.3055 170114.2328 175937.7621 191766.4646 158467.4935 165657.6961 159881.3842 167387.1005 146685.854 169625.0561 145887.837 159279.7318 213.9237567 1071.796327 8835.99475 248.6701465 1002.377691 296.3397861 10807.87149 8589.432003 9403.54825 5569.506542 7745.550569 10200.54769
Glaucescen bisbibenzyl A 284.7261737 406.9082453 397.1934395 307.8952257 250.4615787 251.3437616 170.7231273 167.428624 170.6549371 244.0772451 158.3584968 185.4842381 4474.684183 2345.852887 2107.413074 4857.626645 3520.7167 1377.423695 8274.728196 6717.918982 5393.300185 2349.889026 1308.883134 5596.542237
Glafenine 27.26428687 249.9347084 30.43463202 219.0990488 210.802226 35.50715092 128.0251483 226.2312193 39.10004412 102.5853322 96.61447582 204.1558075 999.3418446 654.1595889 854.8669932 675.189267 1355.739468 1405.106758 2086.216656 1797.459313 2035.873001 1890.18516 2022.078697 2342.915291
Gladiatoside C2 33836.16604 46017.11599 63655.5238 36157.17478 69440.29308 61171.25543 23845.94344 12011.95253 23242.52923 16698.81995 23757.92523 18375.67265 3157.06872 2548.376442 4322.020621 3498.529029 3002.384789 4528.03194 7651.939209 15649.37034 15481.28206 15704.60667 11027.98852 11144.28189
Ginnalin A 360062.3105 328886.4575 373110.5932 386062.9349 351865.2767 373689.9699 136834.1327 177528.2714 154783.6362 166913.4275 144117.521 161957.008 178548.1664 199943.3187 152184.8651 210294.6037 192428.3637 193078.9743 109104.5236 99884.50292 106940.7112 97811.41368 109334.6704 89433.12795
Gingerglycolipid A 2270441.515 1923491.165 2481570.681 2553868.099 2330226.065 2404140.621 1701163.443 1620727.775 1521618.312 1617936.085 1744739.448 1572834.49 18688330.71 18609726.62 19587021.41 18344492.71 17901507.49 17605495.52 26580467.4 24796726.32 26439600.48 24412885.8 24981160.98 25810230.35
Gentiobiosyloleandrin 985863.6676 986133.0675 996408.1416 1027397.524 983549.0175 998235.8527 1090074.585 1094513.676 1054263.003 1071988.066 1141572.731 1097742.595 909544.8163 7589.560839 586.9396528 4108.571512 8095.292768 878553.0672 295771.8598 286184.2061 332588.397 304398.7408 303968.8873 321133.2986
Genistein 7-gentiobioside 45793.20442 60132.05709 43100.97411 53276.18327 54366.17893 53060.79398 56499.03094 54833.25182 8220.895116 61483.02242 57268.5659 15514.89864 907712.662 1015691.786 853344.8447 857965.2234 844182.6371 978268.8203 372208.4705 81717.46627 233848.0052 217274.1843 324838.3471 402826.3167
Gala1-3[Fuca1-2]Galb1-3GlcNAcb-Sp 32143.93272 30829.62196 31254.91904 35930.787 30532.86409 27727.16105 33728.49933 35747.43147 51754.14171 35779.2946 52584.15231 17634.84897 32464.65626 34791.11307 26466.2104 29941.83765 30157.75015 30503.79706 2601.030826 2237.461202 3765.763619 1601.847934 4974.739896 4438.02446
GalNAc1-3Gal1-4Gal1-4GlcNAcSp 105.9786003 100.8757152 73.86315512 70.12078051 163.6876721 107.3799692 95.84650282 175.4870205 140.1673592 169.3381099 134.8582196 31.1936719 433.5869951 223.2276062 726.8329161 1514.103477 688.9830081 566.3947109 4111.430692 4391.413994 4292.808813 4550.09659 4401.730583 3522.570521
Gal(1-3)[Fuc(1-2)]Gal(1-4)GlcSp 36.17372423 14708.70987 15528.66884 23131.94881 15092.55017 15835.02219 23325.92415 17383.11042 19148.77689 13545.52054 24070.69135 12272.09238 58780.34781 66351.31119 62044.32135 24697.47795 60079.0664 58735.84038 135487.4973 135841.962 138120.2451 133122.1496 135141.7122 130602.2834
GHRP-2 162.647925 204.0625578 253.3405401 45.07177575 172.1450701 137.2282353 414.5761739 437.5868158 235.1714467 394.6474069 602.3772222 312.5060565 3044.343883 3247.550423 2321.567855 3409.27263 2658.014147 2747.784559 533.0067285 1063.11719 652.584319 1086.492762 578.1738535 908.8176817
Fostamatinib 29064.85656 32738.36497 30187.43613 28356.86194 32898.49043 33840.23578 19313.98427 21575.71795 23212.64965 8419.167074 12997.10841 20936.8212 64070.30832 53194.42309 1357.616748 56865.73935 54889.58746 49298.84311 7404.412191 35580.41646 19146.69102 28944.57779 29503.19417 32550.60328
Formylisoglutamine 5560.061802 5690.400818 4993.918626 6087.854409 4680.092683 5112.415658 499.9618472 2417.869871 664.2002699 1924.284637 1530.405886 2554.538249 352.493077 221.0527543 106.2575126 412.7091648 205.6370258 441.0973451 307.4561753 2937.39073 217.8847548 222.8768711 132.4783291 18.91750655
Foetidin 1994.536649 2316.524836 2085.32198 2772.944493 1864.558336 1320.483509 4031.691016 3877.636165 4461.080292 3696.192238 4212.040076 4089.827496 5268.892899 5087.09048 4730.779675 3850.224412 2816.354026 3145.964789 8718.806277 8697.371967 10404.18807 6373.128106 6537.542945 6356.815505
Fluorene 300.9204774 307.0977231 93.94014549 254.8440511 15.51435226 423.5755934 602.0262614 20.94449505 464.8006647 372.8926621 1310.67881 451.5067978 27366.64659 26458.06003 27578.90075 27509.60449 27461.19819 24510.3432 2743.971625 2713.688652 1689.696335 2195.400438 2396.597312 1288.637293
Flucythrinate 136782.4292 147068.4769 137480.4634 160280.7725 150203.4174 173249.4806 112577.5799 119977.7351 144618.7904 144363.005 142832.3205 150859.9439 9655.26071 8585.970953 289.5656202 10588.79049 10514.47114 229.333996 3177.951645 148.5370032 3423.022617 190.6493684 29.38078549 66.59659492
Flubendazole 136570.9908 139634.8592 147068.0822 144526.772 135234.136 138578.8695 101848.3573 101854.3449 97194.15009 101854.5093 108867.1356 99403.40496 4333.701738 400.7864378 241.4241111 580.9127513 111.4627393 358.6972285 3390.574202 3819.191806 3805.529758 3570.667802 3654.520995 3892.060074
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside) 4039.830768 1710.688772 4262.078385 4243.801369 4591.246712 4890.320737 6888.587833 8320.742006 2649.485483 9013.029899 13721.58596 1106.711997 62779.75022 59814.16329 59847.73632 63400.87497 139898.2054 63213.81778 10466.31069 9271.370269 10595.4507 9056.656861 23541.81513 12275.12156
Flavanone 270843.2986 277355.1153 283712.4509 283617.9795 264408.6338 273445.7018 246601.1293 245881.3784 230352.0508 242836.1308 258966.2728 238408.7348 1289.448968 881.1658965 590.6502691 1017.330316 2468.040597 2021.431998 6710.832703 5629.195365 6059.988763 5587.660535 6247.270424 6579.29905
Fimasartan 5511.783444 4723.948846 5302.960147 6503.593879 5568.81626 5517.984156 14579.7978 15424.57461 14025.52516 13735.14769 17278.14944 14244.68725 75.83524261 263.4617945 1020.900829 93.35591084 114.5371347 212.0770208 180.4352092 706.4510575 352.8958762 410.1661467 143.3024797 629.1734486
Feruloylcholine 129144.3878 125729.1569 122742.6175 129645.8221 117171.7521 123381.5597 132013.8683 124359.8195 123369.9361 124589.4526 139276.4785 117965.5166 10548.10978 230.1426847 10222.6339 9932.730063 11808.1923 8420.982664 11109.59825 10228.20369 15206.65327 13591.01334 15743.52439 7366.305672
Ferroheme a(2-) 11619.02684 11092.64718 12429.96646 11991.94643 11546.78809 13546.16669 8472.448116 8378.551121 6274.975766 8553.239286 7975.860886 8680.921955 415.8881563 200.180986 249.0693249 95.9203427 239.1065343 709.3373819 419.0585725 681.6380881 414.2846975 688.2011775 1297.378359 344.627692
Ferrocytochrome 4285.79746 4610.467192 8731.043144 5312.974908 4654.649404 6504.46288 5529.361637 6083.007846 7359.295956 6132.795549 4780.368185 5446.807402 2848.422965 5625.618357 4706.573589 3095.38488 2502.818856 1485.397822 1897.949429 1256.275954 3972.512098 951.1453746 4401.539222 4505.669092
FerrioxamineE 4054.132865 4381.958783 5647.274722 5385.778416 5218.443502 4853.327392 4062.090096 3478.428265 4985.761693 3451.093769 2245.752182 4197.117827 264.7312178 2608.734344 231.6277071 127.5149118 431.5856756 244.7852729 513.92101 159.2044884 3233.631518 121.4942126 94.64339395 410.0823734
Fenuron tca 903.3767684 1108.890457 877.8966208 1197.732165 1107.330737 778.8045715 770.1941552 540.308047 809.17528 994.0406566 870.7122912 653.1626704 1415.728654 1620.38559 2024.911585 1906.39281 1523.876149 1366.446363 1910.352663 1358.10212 2079.816823 1703.328206 1809.663803 1676.156129
Fentrazamide 7368.688975 7459.164741 9130.959471 8007.427418 7035.214732 7674.82713 277.7482261 75.4894322 40.43642266 240.0521531 121.7428186 49.57539208 2232.938903 2390.231333 1017.624793 3589.659233 2169.425726 2432.732114 3270.816087 2810.342022 3005.890061 2802.88339 3813.198864 2900.188254
Fenethylline 2016075.501 1548098.142 2103224.539 1538015.198 1388242.134 1412388.805 889904.9126 938369.1764 870932.9818 845540.417 841762.1719 896853.5861 6673278.349 6208718.863 6429609.082 6610407.558 9622593.103 9419117.483 4920073.125 4581819.784 5037864.889 4705340.114 6610768.687 4975504.447
Fendiline 3222.396693 2607.270297 5848.946965 5598.376192 2617.050348 4132.117251 558.6436597 3049.26321 544.354996 314.836083 2101.483219 904.8351461 63299.42372 20853.02629 79848.55607 114120.6172 68529.88979 17377.01175 25116.79047 33757.37982 76120.65398 75078.02682 70302.98352 86852.60693
Febuxostat 10817.54985 6145.803603 5879.698135 3471.955008 6485.177876 5637.287137 6734.038296 6952.757835 6444.586731 6108.702465 7534.395301 7106.40594 2148.812334 1416.057434 397.2437566 3024.588957 1496.58522 2601.640663 612.5236223 769.4745602 778.2137133 118.1325554 156.3677687 626.6674435
Farnesyl Thiosalicylic Acid Amide 457.1444587 473.2945101 144.1320382 294.1848328 214.5919517 256.757441 2221.013728 2463.295847 3187.749132 6618.281167 2958.060654 2542.068119 4006.741675 4063.416545 5808.358375 4494.519077 4511.036602 4554.921991 15176.60832 17252.81183 17352.63756 13990.7024 14396.95719 13768.36425
FMRF Amide Related Peptide 2784.274873 2311.960421 2679.197048 2779.834824 2887.579766 3195.195927 3515.250203 3594.917718 3071.90183 3747.831872 3184.669257 3324.343922 71.78258382 192.1460487 287.5267602 114.2173426 570.8901174 140.9872249 571.8807253 92.80151128 266.7082405 141.7806649 58.89333715 73.96367041
FFA(18:5) 827.8236775 2472.858172 1918.373848 2327.657522 1956.58162 1406.535202 3175.697456 2126.227061 2292.052758 1935.98049 3116.504519 1604.569743 7440.825929 8328.101738 6765.874843 7089.873731 9276.319276 8033.532444 27375.71673 25623.31709 29771.5739 26381.28295 28143.71091 31449.55553
FE-Coproporphyrin III 3851.347538 6770.114769 4492.810312 4680.710514 6985.498142 5438.67274 8462.933136 6552.193273 4123.151603 6730.844881 6856.279634 5633.312426 817.7697588 432.0267486 173.7477451 308.2824773 598.2726606 302.1659959 412.6026494 402.4756955 191.7104834 387.8368926 474.5800938 133.0615686
Eupatorin 31737.37754 34529.14953 33061.11254 37450.3746 27869.86831 32962.07166 17840.34624 17993.86276 16244.02524 13457.34227 18883.94676 16206.76986 15.53845043 100.619279 12765.71716 135.5613605 232.2852946 1924.127834 7500.859221 6362.958953 6391.102548 120.5550736 804.7603967 6811.937245
Etoposide 3',4'-Quinone 1077.199399 550.501292 591.5317778 1020.308017 760.1701968 1107.706312 1835.600778 2430.568836 2394.241893 2201.064688 2064.151086 2285.587177 4469.41234 4323.121361 4851.904093 3532.375604 4257.524565 3580.292267 271.9012729 553.9242936 514.9437294 434.3872714 410.0402006 444.3692649
Ethylnitronate 80078.88154 81859.21124 81867.03841 87808.488 85893.50326 84191.59429 142889.2599 137927.6065 125079.8874 118310.8217 137230.1142 124115.0917 39764.25801 39133.08042 38724.87428 41626.94848 37939.49031 37763.19864 40322.51866 39109.27181 41531.22125 41003.84978 41603.9143 42472.87571
Ethyl alpha-linolenate 215227.7792 224574.981 226913.3777 242541.4917 221592.4061 222513.7144 187306.2095 186830.0672 184348.3839 190653.272 195673.212 186499.4136 4615536.239 4518690.523 4601997.675 4840371.706 4632017.33 4559856.996 6530672.079 5991297.18 6367810.326 6296799.51 6203878.177 6315153.474
Ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate 454.8240107 532.5927749 490.1898218 437.5154976 564.3030813 760.2703783 1036.508821 1141.865545 1907.487398 1550.851992 2472.265108 1010.549469 4900.881885 4841.529789 4674.979151 4892.036012 4816.565451 4870.891934 421.4217604 135.3803111 423.3149273 399.1739463 99.40431445 357.5865279
Ethoprophos 790792.9665 825994.3827 784072.3331 845450.1807 801985.2962 803223.8859 816970.7649 819890.3621 762642.5679 786376.6592 893581.6068 832686.5201 365.5901289 606.023471 287.7367914 51291.68633 397.3491132 458.0230807 155.3944504 508.4985145 587.3888977 613.0108727 525.8402876 599.2253592
Etherolenic acid 4339.276832 4237.95067 5039.246695 4475.782924 3873.629229 4512.553889 5021.846635 4798.822515 4581.018678 4973.744363 5862.36972 5560.636859 12789.23112 14084.57212 11605.7312 11530.20693 14608.76532 13019.19813 44858.52285 42152.4071 49009.08151 44605.86314 45438.50145 50734.71746
Ethamoxytriphetol 7412.400978 7824.383318 6662.575737 7962.030916 5496.880074 7552.999781 6385.77536 4024.366655 3504.756033 3620.094443 5606.336811 3494.978935 263.003341 466.9404846 268.8903819 145.5968043 630.1527085 870.9806263 285.5984265 146.534147 425.3706017 582.389905 237.3081472 1006.86601
Erythromycin D 127.9863567 5147.647423 5774.957155 832.0928806 621.2885739 858.3093808 326.1220319 744.0163261 2946.098962 2313.339598 3417.455384 357.3654064 52380.14227 56143.90756 67068.09033 56460.64308 53332.19501 64518.69008 49065.79604 33613.67472 38272.5899 36953.8973 33840.88613 36522.48951
Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside) 387.5578669 402.1403109 204.6380387 471.0591002 350.5202375 365.2420943 64.76984935 92.11024992 71.81367706 145.9879739 91.8554895 67.89051854 44.92685769 59.41149086 49.20553078 13.38579811 40.07823871 27.94917098 38.80497081 81.12004949 24.10988946 25.32266589 41.81670154 15.11641011
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 6811953.039 6904991.429 7112161.6 7005771.516 6825928.607 6846234.129 6203976.203 6143419.289 6015795.462 5991147.006 5986065.354 5974152.185 2184101.764 2226707.042 1997445.606 2253357.074 2077306.336 2106805.449 686173.2787 666547.6628 673603.2638 676240.9529 673180.5396 710578.6701
Ent-cassa-12,15-dien-2beta,3beta-diol 1396.283586 208.9272266 626.7835292 224.9117938 859.0286981 439.4452834 960.9467627 176.1839608 153.291542 140.1629324 93.16323401 466.8309634 18787.39567 18706.70199 18493.57991 20258.47222 17767.67864 18384.43322 23076.557 22343.16838 23422.76405 32087.02846 20994.9741 22810.13731
Ent-cassa-12,15-dien-2-one 104339.1501 30492.92806 28392.90588 22596.2266 22392.19455 15574.80238 23516.48003 4929.772501 4238.147247 3625.570021 5514.516379 3067.501181 83934.23127 16196.84643 21832.93992 37999.06384 33360.18756 29685.04955 3903.153244 55163.20477 45810.15604 69456.70125 43258.12678 40400.89419
Enicoflavine 1000.601978 4959.293202 3374.816848 5458.454314 4567.129538 2744.044973 7943.037561 6715.048249 3470.887462 8501.676866 6877.37198 6545.72022 42883.43465 40474.42233 42148.9543 41623.80422 39704.80462 39046.57109 991.4509361 1798.106989 1558.685027 1447.184232 1943.167352 1361.914895
Endothal-disodium 869.753812 1478.154135 977.6078785 908.1582702 633.4365227 841.5059747 1275.046977 1330.52839 1101.951301 1549.002743 1342.993407 1759.795136 11213.35931 9474.811831 9672.587669 10834.4728 10004.36285 11016.76173 49196.01258 45850.48676 49440.67667 48794.58191 48621.19571 47324.42281
Enalaprilat butyl tert-butyl diester 228.6947134 415.1504528 401.4049988 302.3457643 346.7507997 484.3020882 668.1751281 461.1418772 12.663774 558.2055234 703.257002 216.7832992 1422.801873 2215.487012 2097.134765 2510.43488 2058.377216 2167.218916 315.260986 623.1920628 96.72786661 247.6929068 281.6016931 484.3893211
Ecklonialactone A 168.7639272 549.3682701 267.838542 647.0005874 792.7184982 808.3029975 512.1893905 325.2825566 435.8247759 720.5866365 681.0991279 121.8969177 61313.91943 63870.20637 61806.33237 64906.01064 66327.22166 64341.58659 58822.02936 56369.98956 59025.46966 56958.41426 55345.57922 57675.53146
E-Phenylitaconyl-CoA 50.50776928 203.1851934 233.2085924 62.97890378 96.02712211 269.3752777 314.2714601 136.5587042 349.1909647 431.762003 825.2796429 544.3654573 4474.292472 4806.538774 2395.408682 4527.889464 6955.427828 1438.539419 6810.951428 5006.69118 5419.37158 5125.577593 2230.896986 5837.630513
Dynorphin B (6-9) 6151.115563 5993.135979 6046.720714 5425.062333 4861.526015 6104.080479 9718.599118 8544.403175 8667.788157 8764.030116 8579.243404 8097.262119 6760.568994 7068.120073 7250.739981 6608.937133 7152.249347 6966.206212 7392.239774 8193.257777 7844.727868 8100.574601 7738.112855 7884.866474
Dye X-16295-48-D 53393.32099 58379.5555 56539.81066 33352.89923 71236.79936 66770.38735 89968.31846 84612.55835 82171.80955 84271.08503 91046.17664 84863.1729 13964.53522 16569.04867 18523.18628 13804.19864 13573.164 14980.35387 3990.645343 4722.888135 3951.45694 5593.447859 5404.714769 4479.10134
Dukunolide B 62361.34127 60783.8948 62798.04643 61482.56122 58929.01544 57255.9057 81388.95201 80279.23642 76385.0322 77198.44318 90095.28237 78963.78657 26457.53296 25387.09546 22907.53333 22809.89388 24680.85424 26036.6489 5776.312941 254.7092548 2550.880835 558.7392611 2333.54135 5972.729921
Drinabant 13328.66758 15051.20665 15092.57505 15934.06151 14247.95115 14658.37293 5926.982905 6612.811033 5778.911936 6117.689466 6001.874233 5825.355169 28920.81784 32687.96994 30720.90685 27732.69993 28179.76571 29132.03755 9404.622737 9106.703137 8998.576011 8779.016075 9757.713414 10469.1427
Doramapimod 2554.980976 1659.281024 1508.498251 1562.416876 2707.820564 2637.631243 2313.907875 2314.885113 2582.071621 2038.568991 2847.308195 2610.534764 6990.398895 6970.227636 6787.02514 6398.667265 7604.698933 6589.152859 5091.96501 4688.852466 5333.885439 5232.5389 5051.076069 5180.05326
Dolastatin 12 68.47722428 116.4170695 8.232948925 142.8411806 1.662422259 133.9323687 6.649689741 147.2675569 116.9805217 41.61364037 176.7250353 49.55885939 1198.470584 786.6221122 515.4914567 1011.96469 934.2491865 570.9764442 45.16285973 218.4028452 310.3223577 338.5181998 492.634234 246.8723845
Disialyllactose 2188.856568 1521.102919 1432.334206 2118.249914 1751.731563 2675.996419 13757.33449 26720.40904 13272.6357 22566.27609 21223.61817 20631.33135 223.147594 165.6225378 886.6822009 221.1389356 467.3237554 199.7379968 274.9395252 443.5816799 535.1360977 570.1274676 582.3171552 340.7595012
Diquafosol 93543.17698 95206.0439 93730.77694 97545.09028 95538.52007 96222.95256 88494.92099 104904.9102 90420.93489 93627.8017 92343.38973 99751.51818 14187.71074 17587.75814 15554.03873 14826.10089 15985.09207 10032.14133 10630.56757 10826.89606 12028.16001 11331.00996 6332.999612 4821.741362
Dioonflavone 69790.46625 67184.16965 55786.99601 74803.36832 39766.02628 66009.1989 87825.9952 212131.5438 186008.048 190873.0032 144528.932 175885.9706 6362.88414 6075.652313 4369.842195 752.374207 2890.116228 3768.846071 41.01456169 6662.368733 11969.4108 144.3805354 378.7819284 13884.42111
Dioctyl phthalate 34110.9128 17274.75806 15181.88416 29220.8154 26531.66269 25808.60188 36767.90033 30652.60765 35039.14673 33591.3023 29731.91723 38398.63035 19989.70422 7420.577496 40957.17387 44256.76049 41184.91624 36785.64104 66304.86741 31362.34076 31113.94659 29765.54016 34161.07209 31623.09723
Dinitrogen trioxide 22776.84458 39008.13994 41986.65932 25680.45575 44920.10918 24964.53061 32077.82146 31102.44543 42278.65787 63448.39338 44313.76654 51169.85659 53038.86405 78288.3074 72317.88852 46320.25706 41480.99465 43115.30871 76887.47704 45982.72301 75736.46799 44672.37284 74210.46148 74118.16727
Dimethylsqualene 146.5811016 28.82311252 67.03661369 108.9523005 3251.560063 2639.346226 525.573176 1779.651077 122.4912681 100.5648826 1874.953347 50.19871859 51587.15661 53986.47967 50616.81763 51144.33232 48452.87189 49053.14581 34589.17344 29125.03387 31980.12791 30717.22516 27192.84042 32375.2556
Dimethyl phthalate 977.5159763 942.643729 1320.284934 1110.729732 585.2394827 1225.921105 927.2181621 1622.883538 908.4334377 832.3115556 1405.802634 1216.007469 54747.89471 54965.286 53212.75276 56113.98155 52290.22637 51926.67451 8785.703791 9162.245421 10363.99739 10482.84137 9073.450736 6288.173081
Diisooctyl phthalate 7454.87913 12758.85007 7112.475769 8278.882121 9317.02481 9755.315257 8871.405839 13450.65532 14463.42234 12607.33539 14153.58481 12354.0916 6335.720168 7989.831581 8136.192059 10670.03558 10503.58047 6657.820395 9653.307935 16710.87894 8851.138788 8273.636505 8558.523191 9137.458463
Diisononyl phthalate 1496761.368 1498488.687 1568634.881 1629006.204 1562934.886 1534577.397 1657117.25 1534293.198 1621187.955 1590365.314 1671176.442 1664118.635 1185697.498 1178470.565 1141579.91 1160003.051 1105010.382 1102625.066 998223.0648 1015816.602 1015046.175 1000769.527 1026462.142 1009872.88
Dihydroxyphenylalanine 353.1482982 239.0960794 233.8746643 205.8307834 234.5822734 393.3548209 61.70479306 188.1285399 49.3226375 120.1132753 66.83941964 36.74317036 2859.382475 2233.158109 2687.062824 2738.822653 1531.112463 2549.171418 5201.975625 4358.944976 5141.371987 4572.991253 4184.357238 4853.121155
Dihydrotetrabenazine 387.9293039 958.034223 502.0924279 302.2008631 537.6112769 917.2278016 665.0737046 365.5751224 501.8719297 458.5679641 420.2198977 512.5842118 1069.36679 2831.871677 2596.875047 1948.214398 2474.927343 2220.340306 1408.065069 1783.952054 2137.421966 509.1626876 973.0402061 666.2510898
Dihydrorhodamine 123 350306.8941 354012.8006 350033.369 368560.3268 343410.3337 348554.5244 273498.4001 267845.0518 260687.0718 263693.2781 279080.3399 258506.4542 100708.6837 98721.81276 95963.43564 102297.6443 95483.84714 97074.71534 34525.26289 32073.6696 34926.1136 48492.69457 50873.68211 37845.44403
Dihydrophloroglucinol 107.2175418 32.01880216 27.98732781 46.78787958 40.69746961 187.8065788 60.68527676 174.8631358 93.10784978 190.9693061 184.7101266 160.3495904 214.6690097 341.6817098 294.114119 166.2916757 236.3139104 170.1394725 3495.751388 3625.584758 3447.830606 4379.997208 3549.17661 3786.297742
Dihydronaringenin-O-sulphate 566.9152515 631.3651071 540.8629633 193.952493 1017.801573 761.1235928 697.7156695 714.3306763 815.3329152 1309.025558 721.956478 778.7321263 69.83560023 24.33498461 22.20463077 76.11407804 76.52534524 5.012693914 23.9800413 59.31315034 12.76644199 52.01183582 63.50227513 26.86599544
Dihydrogeranylgeranyl diphosphate 50204.48232 50862.63397 48714.37939 49666.82298 47007.51379 48791.35724 58190.71551 56498.42239 44084.24845 53606.50246 43756.517 41620.93807 101.937721 98.78751085 30.92477643 1116.433792 75.59377204 26.77287616 18.61211914 492.0345368 149.4700656 428.2561236 638.0919359 665.4359586
Dihydroferulic acid 4-O-glucuronide 756.7061053 889.8235411 1001.979169 867.2395028 722.5367101 672.8945179 1160.338741 1251.940296 1512.966242 1252.875657 1651.552915 1513.957053 263.7467491 736.6725422 541.0388613 502.451615 566.1714789 416.1285144 140.8884051 423.1339708 115.1021651 190.9652302 441.8183822 170.4112168
Dihydrocaffeic acid 3-O-glucuronide 41489.25108 42222.06061 31783.31285 33708.53777 40656.20687 39548.56692 10034.53656 10604.04141 8668.175808 8339.655977 7511.72191 10541.97164 2346.030654 1496.643755 597.4809855 2756.433754 3527.718978 6000.722459 1828.797192 1257.117033 1966.486936 1997.758281 1181.424552 570.8314134
Dihomo-g-Linolenic Acid-d6 1392234.428 1882915.271 1644469.984 988281.9147 644905.575 1574036.777 1099013.692 1194852.568 1444859.989 1532167.427 563641.7843 1267355.165 2627993.794 1880183.816 1509700.467 1320759.362 911189.5987 1788215.582 1988061.556 1441500.041 1571576.205 1352177.586 1729072.154 1724109.31
Difenacoum 1776342.149 1847310.945 1849030.747 1895303.026 1884905.24 1857878.877 1947489.291 1863393.244 1773209.472 1795434.397 1899992.859 1910417.348 128228.3251 122985.3541 125478.4202 121694.1878 121949.6404 120760.8346 34515.37253 35175.48165 34965.84847 34823.8823 37110.30837 38052.32327
Diethyl phthalate 524968.4897 515906.7819 501831.8962 510156.3771 534382.7604 502741.2712 455282.4457 461606.219 591855.6203 456306.4807 469100.8206 427911.5951 479791.7738 501266.7682 498059.5423 453344.6665 481304.7941 478624.2459 435659.7544 450391.0171 459822.0185 430836.5794 448038.9169 453778.147
Dicyclohexylamine 43843.29185 35435.48693 30794.96738 32510.83857 36418.94169 31904.41074 40071.77198 32738.52516 57451.4994 47251.93752 37347.42303 39228.56132 33010.25031 34349.62242 37511.17219 32835.79611 49730.08164 37273.12907 70088.96815 39285.41559 64339.65584 48416.81809 54141.81457 42657.05705
Dibutyl adipate 2474.697628 1679.324734 1250.871042 2389.680963 1888.121549 692.9534338 1798.94179 2665.472215 2159.007759 2505.190352 2528.954169 2547.810891 242.960494 363.9950623 60.11161412 199.0738866 340.5504533 596.3748931 105.6850773 280.8967797 113.595262 169.3122159 144.4684919 126.0861578
Dibenzepin 13346.33604 14840.38758 13804.32611 15109.77271 12537.89209 15527.04775 34453.99905 30179.48677 29801.69095 31881.56782 32283.84351 32133.18519 5144.933177 5899.988444 2479.640552 5236.500422 5084.603736 5812.399382 3219.645352 3357.269076 2116.666917 4011.306296 3318.639067 3797.220899
Diaminobutyryl-citryl-ethanolamino-alpha-ketoglutarate 6401.437645 7185.727662 7176.681679 8309.518245 8413.965993 7233.866346 30739.83028 30705.89411 17471.849 29832.94853 28769.34059 29597.21371 47.43223043 17.97667436 26.5438883 13.90386716 61.48133863 1799.168422 15.06250544 9.124409876 24.62156525 26.93874811 15.06250433 7.724377673
Diacetylchitobiose-6'-phosphate(2-) 7664.236542 12110.00075 12125.47265 13193.78735 10163.59037 12103.87107 14433.34277 16532.72808 12128.61841 15509.35003 17529.38552 15412.94448 1112.457497 1268.64965 960.955936 238.5654626 1082.859642 1319.50438 1072.991249 121.7208133 407.2437235 787.6340123 633.391689 852.3656342
Diacetyl-10-gingerdiol 193.0763298 424.8178176 184.264841 346.0291952 202.422729 261.2774835 1002.709473 885.5319836 817.3590033 1176.171361 808.0611765 928.3834999 12412.30364 12601.61833 11784.70926 13435.37389 12362.98027 12032.84332 73671.66796 64350.57419 74135.80472 72341.52669 70396.05949 74263.42635
Dethio-tetra(methylyhio)chetomin 15985.42145 15347.37776 12600.79661 12895.49506 16908.86996 10446.95973 12875.76804 12639.48256 14134.84152 11267.08231 15625.77846 8418.139524 8967.185771 12519.04074 9955.920041 8682.31985 9104.767176 9455.04397 5353.59483 3966.158872 4195.364224 4481.702206 6048.122734 5526.928033
Desulfoglucotropeolin 18139.84696 19693.45373 18433.74213 19846.05137 17459.03677 25092.09908 17562.33922 18767.63696 18782.46659 17655.02025 25025.04302 18494.64196 5227.287354 3702.272131 7850.107098 5679.083167 6748.692563 8326.622045 2400.918592 8377.962535 8440.33316 5238.564065 6308.312504 8458.321022
Desmethyldescarbamoylnovobiocin 55.33584987 35.57325865 191.1829011 88.43903832 22.39797587 254.6146676 189.6102037 319.5430875 278.868005 62.58291981 274.5937498 88.76858828 1674.41808 1409.752663 1717.566785 3424.434445 2701.94108 1372.702171 2574.789797 2863.152582 2755.301739 2777.971422 2626.219172 2690.366834
Desmethylcitalopram 32819.34376 32798.61694 37876.57743 40085.16345 40533.4842 35080.17941 27216.43113 25843.27663 23434.30581 25517.15662 26112.47511 32079.50402 165.9612238 26.01758952 58.31519525 445.7433513 427.6917873 47.54921373 582.2195063 106.5372123 554.0493145 344.0747067 24.62211765 56.9036173
Desmethylastemizole 9803.356902 9872.572319 9371.33795 9788.547957 9860.257096 9709.759389 11287.78952 11746.71498 11316.76671 11274.68602 10270.31781 9606.19102 763.882397 394.08372 470.5145795 2510.605765 1036.534148 1383.965513 2326.482146 946.2485866 627.9053797 679.2254124 783.3712256 1341.701231
Deoxypumiloside 156712.7324 152241.8131 150713.9788 159604.184 157162.6122 138064.9782 150646.7846 144280.4262 134385.6429 150292.3036 146541.9503 135794.8531 197.1695666 30923.29408 62245.26187 4369.162789 19410.44338 13572.68097 12207.96744 17350.99356 19229.40377 3092.26153 18617.8433 21070.83022
Deoxy-Cyclochlorotine 24185.82073 25391.6879 25595.09377 26287.79958 25605.14508 26681.4667 35636.48628 34548.04446 31638.41791 34740.68915 34775.97252 34384.64415 825.9687491 388.2730415 253.0478969 1375.044884 246.828448 356.7684701 708.4820391 44.82347974 714.6039565 1088.886213 210.5772614 1027.207691
Delphinidin-3-O-(6-p-coumaroyl)glucoside 1475.951638 742.9750337 1570.788082 2226.060825 950.5649866 615.6278385 1680.760003 580.9092657 1141.185006 1430.183902 1143.727618 2497.317395 136.080851 297.6837429 53.24617791 144.3447447 74.83797542 285.0241487 139.0119997 179.664443 66.70550226 317.3459889 189.7254441 33.58693007
Delphinidin 3-lathyroside 5-glucoside 5243.28842 1398.184732 11893.74138 7871.79914 13327.29942 10809.88734 35362.61246 37520.75991 44424.11629 45053.4487 57366.04042 31455.40718 140605.6548 132923.3329 135680.5647 151684.7208 159206.5927 91062.57527 8701.359831 18948.77466 14387.37897 896.8027538 10284.52884 1787.495216
Delphinidin 3-(6''-malonylglucoside) 5-glucoside 415355.6801 409497.6986 429798.6495 418391.7192 415834.2061 408037.8314 496869.776 517044.1609 480085.7673 506982.7715 516494.0236 486647.9342 2695.043131 3517.232315 1828.52033 40943.32245 1366.799186 3252.349246 2142.396661 25345.25015 26610.78692 28135.58237 25938.03607 548.9134898
Dehypoxanthine futalosine 11241.3335 12917.3282 10654.35872 10810.23052 10457.18609 11422.54956 11826.18943 12498.68664 11632.20381 11017.00828 10895.28473 12398.05221 1002.031675 130.4681953 610.5406109 244.5489717 385.9584604 652.6590721 285.645264 307.9801483 283.7378686 143.2310346 523.1816672 66.93431447
Deguelin 12644.84911 13675.19377 13660.38704 13852.65384 12997.58828 12564.53551 3904.042182 4489.402654 3744.337797 4428.404888 8013.527741 4401.747224 76.99118116 313.8728917 191.9836704 62.23639554 21.26140106 10.90624904 22.65130175 109.8618687 3.660782338 177.9413583 6.406360339 33.63367444
Deacetoxyvindoline 2528.004491 2965.538317 4974.152574 6318.077376 3392.9676 4860.851981 2202.464721 2343.650089 2215.472248 2848.186112 2984.064921 2222.827734 84.05556746 8.790083834 18.31273606 193.0133876 256.7523845 117.3605129 79.11142259 36.19453308 326.2318985 73.42305193 40.2879552 68.12358437
DL-Propargylglycine 10730.04219 12052.90235 11470.51252 12147.89604 11152.05575 11891.815 6109.286831 7577.877558 5897.49951 7217.624997 8613.084089 6284.894185 7144.751512 6475.670503 6509.675163 7002.906522 6165.485273 6432.416396 12444.73887 11756.54408 13686.49709 12079.5277 11288.54389 13111.14171
DL-Arginine 521462.031 542378.5965 521174.3316 560361.9559 533347.2251 529714.7458 450722.0074 454044.7881 428459.9303 454458.4191 466607.9399 448164.1838 29498.79183 29791.68357 29887.74583 31202.05045 30469.69825 24823.26449 1030.887541 2553.797381 644.246646 448.6736648 1943.521976 3165.777393
DG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) 2827.421819 2069.996854 1212.863324 788.5403015 770.85801 757.8931668 1195.183684 1693.292226 2373.405221 774.8689565 1731.733944 761.1963695 4718.144596 4236.375885 5305.422414 5172.792246 5533.220078 3945.878891 1530.648654 2694.72092 4556.3788 2912.707913 3468.934694 2539.933729
DG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)/0:0) 1374201.726 352621.8201 306547.7071 320724.0853 218051.8346 225415.8311 150391.0678 200289.8474 130269.3424 130509.7532 123354.762 102422.1191 868322.8992 90329.07631 308935.4461 375779.4535 615793.1411 331484.2292 262704.1874 835785.1584 479939.6551 434133.741 441306.4787 475975.4796
DG(18:1(9Z)/18:3(6Z,9Z,12Z)/0:0) 13.6821248 378.4254024 5.538820913 17.60554805 259.4363049 360.057844 208.7135648 14.14377532 433.8913332 356.9439791 41.54131924 664.9283805 3248.946038 2946.502299 3585.374392 3423.870576 2845.009258 3821.276102 1723.347724 420.0273495 656.9835718 1463.354676 573.0097926 713.5594325
DG(18:1(11Z)/18:3(6Z,9Z,12Z)/0:0) 6177.454188 5291.948193 5627.32906 5588.042427 5057.991259 6100.001645 6756.311782 8589.584505 8430.952207 5751.277653 9991.979146 8083.768816 14601.51657 15725.25224 11870.51846 12600.82574 13277.27742 11694.92 432.2613218 507.5545388 557.0488127 2924.895296 796.049174 754.342081
D-threo-3-methylmalic acid 40151.95209 47620.47415 20479.6453 22295.49933 2937.558568 3781.885805 85069.08228 25261.13487 18248.41737 28217.33646 64941.74407 20067.12381 87307.48529 86606.73388 91707.93059 86844.73591 93681.23753 90108.12019 104679.8973 105914.2861 108920.3533 49278.32218 79166.6469 11129.98972
D-glycerate 3696.81656 4163.058449 3843.698836 4258.691394 3762.153968 4200.522751 3925.494706 4126.513334 3648.469126 3963.623742 4084.514225 4007.949836 13469.20776 12338.68695 12453.81423 12415.85435 12521.77277 11831.52226 14440.57662 12430.75119 13986.67309 13022.91452 13228.88913 13665.51406
D-erythrulose 1-phosphate 107309.1981 64654.26778 11108.7197 83770.75792 135576.8923 7715.838436 44536.50399 66237.12477 127092.491 12503.19948 97149.45326 126266.8651 169917.3877 175645.8039 154152.7725 146900.3309 151982.7188 150690.9727 95741.76615 52377.59821 110620.6223 35388.3619 171624.7837 103959.5954
D-Mannosamine 58248.34889 70674.96519 85463.131 60096.85965 16253.94987 54368.67695 20172.08328 85950.9572 81896.30925 16921.2114 22285.89199 18863.97897 89525.04833 84133.6221 80114.66324 83319.75168 81408.67389 75629.70975 42732.76648 41715.19827 44797.62656 45027.02233 41994.19315 41640.21757
D-Kynurenine 72981.21913 59802.45983 70463.20389 60231.77137 56492.87503 56131.96429 259325.0757 252485.8561 248000.5478 261429.5814 278700.4853 257249.654 36273.83051 32522.81925 32016.17968 33372.2669 30344.3777 30905.16056 18762.76492 18277.23453 20528.89385 20086.78193 17676.85481 19782.29729
D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose 65810.44027 59147.68392 49827.03203 54139.11501 66256.30993 47345.35323 45186.55011 37633.70779 45750.21342 51873.95424 45803.07789 45004.65075 109500.0044 75455.41076 91210.05944 112718.0167 105855.3298 110060.7696 14332.28343 49107.81912 51489.81042 49788.69052 78326.40929 20464.49345
D-Arabinono-1,4-lactone 11329.24281 15399.07062 15560.95891 11811.60943 12860.68605 9500.895433 17832.43003 15965.96756 14429.06338 14159.303 10833.33356 15581.02622 21055.81162 18095.36247 17301.77061 17533.15004 17012.49065 18067.02425 18015.03635 16233.84895 17755.77207 16453.83554 9904.334489 30275.73164
Cytarabine 3668.176388 4707.787669 4814.861709 4331.62987 4296.29394 3699.533719 2029.082648 2403.744875 814.7898718 1737.449091 770.7079943 2384.66249 41821.22035 42946.52718 38583.4924 45508.23759 46247.19301 46696.60977 23797.73502 22675.45268 23017.53655 22628.00511 21079.13556 26980.82031
Cystine 2884.855592 346.2992597 784.6517888 2695.072399 1528.672685 2030.401346 604.7208701 309.516828 544.2499643 203.5963207 233.449443 405.7189073 18929.49063 18460.946 17837.38488 20354.96939 17797.34057 20866.59989 43806.48843 43930.03195 45360.00209 42664.83726 29902.40618 48313.07535
Cysteinyl-Phenylalanine 14770.2142 14910.35254 14577.48543 14241.64939 13523.14903 14200.79943 14949.88336 15571.93628 13708.67825 13989.97532 15886.16656 13875.35479 23461.08567 12990.66334 21828.97158 13752.60527 12733.70883 24328.73297 15640.15386 20082.12036 24181.86393 13155.11757 15495.31982 15876.82624
Cysteinyl-Asparagine 279.3081116 2951.605208 3337.939634 922.3719031 3306.49425 3081.962301 1015.990564 2411.0193 411.9339416 2147.50004 2362.002903 54.93949428 4592.988482 6194.863887 2304.434164 3910.229619 7883.403318 6006.888721 13019.71911 12034.0788 12428.82213 12712.37743 12832.13207 13378.13729
Cys-Tyr-Asn 459.4419423 1075.659012 1662.226072 1450.168809 1203.205634 1003.052676 1321.162657 1028.194625 1271.11871 253.8204867 414.8339013 1059.771692 16792.10637 20468.72473 20150.8048 14929.14608 22722.17483 21033.57535 42912.98552 41338.83374 48362.34842 44477.79308 43682.34149 44389.4336
Cys-Trp-Ser 121307.9006 170812.8163 133898.1638 166317.1748 175024.6367 85112.16427 124638.4575 115860.4608 127814.9584 134949.332 135734.9234 43876.62156 103490.6476 90467.97512 16601.05997 62301.55297 93294.42549 108439.5835 31884.97 16671.64112 5410.589537 24619.39788 20874.93795 7828.111086
Cys-Thr-Val 44839.46022 48874.58926 52267.02775 56647.53719 45833.09957 47817.02665 53249.51025 54861.93644 49776.47314 52559.36349 63880.11275 56608.81665 54428.41273 49485.25766 48817.1181 53882.01305 49905.93298 50463.75608 16986.65766 15201.73801 16326.77017 15356.09518 14573.68363 15425.14561
Cys-Phe-Phe 30342.44143 11927.77165 16565.93884 22674.91359 32499.85879 18993.30802 4102.655867 2866.271994 6301.661977 3323.503949 4453.552093 5242.42993 931.4820945 1304.992524 1226.962972 1286.935877 2081.303028 277.663148 200.0380009 277.9459195 51.40051635 56.15996808 182.0246009 80.59123087
Cys-Phe-Asn 830288.3569 707995.0113 665816.6372 656254.04 662709.5242 665151.7541 387300.4325 434064.9109 368892.5234 296919.2108 293671.0998 277178.0985 71.67714708 92802.56965 110331.5734 100290.9654 114756.0138 125322.4918 60652.29625 66880.47811 21.3208069 44011.22656 38.57376867 51447.75409
Cys-Phe 1330.359139 1042.755629 937.1883936 1305.450171 606.217077 681.7988334 3090.982261 3079.947302 2799.159415 2425.625517 3306.039968 2716.862203 83.77771545 96.72239209 122.934562 71.74449132 89.33424258 132.6747972 148.7573492 127.9517648 34.21403501 106.8475879 136.4645213 89.37232046
Cys-Met-Ala 133.2357588 343.9982549 94.28850562 272.5077677 320.6297043 852.9772487 978.5006546 205.5832844 483.6304427 448.5812759 146.8579831 257.4601581 7924.839342 761.8870478 7695.401558 7354.365133 8633.879393 7499.161645 1278.001407 1373.568607 768.5096202 1298.325224 1378.081072 1011.435061
Cys-Lys-Lys 299.5823696 366.2351322 512.1177141 307.8859239 870.4030712 776.2341245 1118.522318 1242.889803 931.6562877 1040.95566 599.0534556 768.8904238 139.3553996 365.0056299 104.9615737 365.1499685 484.5409113 20.39940746 333.5603253 38.42669967 107.8081597 312.6409366 282.5947709 134.9671711
Cys-Leu-Thr 29622.70595 26924.21078 31998.59339 31255.13454 25031.0077 25871.72361 758.9033719 2231.33852 1746.320153 543.5499359 1104.926142 4653.569162 17557.75152 18209.08345 16671.4354 17193.35245 15994.17094 19289.74329 830.0768104 1355.191941 1103.701564 521.7948961 5407.611791 918.8246551
Cys-His-Leu 41.26487131 33.89618865 1197.622972 49.61636551 467.6459568 865.8682095 35.20128788 392.8383108 784.5478602 1382.968796 1640.69597 12.60884906 11225.16975 11958.10396 11141.75663 10150.37674 10212.35294 10493.33918 15710.53552 15166.34064 16665.32065 15067.4227 14271.2708 13656.60661
Cys-His-His 2144.397075 1653.340885 3092.418583 3101.232856 3054.727927 3982.132549 2317.62644 1232.771759 2166.372457 2276.525915 1267.812523 619.1155772 11267.07997 11104.23548 10639.19435 11530.45227 12309.92134 12242.00597 4714.664734 3455.892328 6629.364312 2246.685546 5711.527963 930.0116221
Cys-Gly-Glu 2135752.449 2115609.477 2154873.078 2232079.875 2120578.635 2078957.333 1366584.863 1374831.797 1278537.584 1376052.654 1546131.43 1333779.171 2485340.679 2706559.861 2540896.733 2942058.523 2424950.592 1593992.512 3319928.928 3592916.527 3739815.693 3611045.951 3310416.366 3636304.603
Cys-Glu-Phe 220047.3278 222837.7202 234222.5634 232119.5437 227847.1308 224956.8548 225564.9179 237013.2207 224087.2404 226673.5454 255940.2152 243698.5784 113186.0405 114179.3161 105527.895 108313.4498 106708.714 114584.8346 60443.93636 55182.63378 65340.81276 55423.48436 60357.4148 64163.26649
Cys-Gln-Trp 51589.03928 58683.59697 52423.14225 55281.38423 47917.60504 51283.61363 4945.278676 4693.63853 4775.524622 4915.210727 4934.736566 740.4822674 583.9554617 490.831752 74.40449652 503.9637012 303.4269428 413.4429261 649.6816722 36.35887331 97.26937234 135.4077603 736.5881212 542.9461057
Cys-Gln-Leu 89526.19245 100292.377 99357.28008 97328.20256 94456.46673 89645.9883 78004.89044 74284.03442 65176.15174 74509.72886 80524.60183 72859.32487 11566.49472 13233.72772 11568.00504 11957.32434 11632.63915 10677.72099 6750.822123 9235.216439 6363.747477 6728.20195 6128.621581 7494.510313
Cys-Asp-His 6615.310788 6608.53256 7008.825383 7438.783127 6962.226271 6785.513978 6757.804467 6089.379579 5529.620768 6682.648331 6978.992862 6027.934999 2417.257132 2421.696209 1591.696325 2068.779587 1920.763456 2256.916548 216.9165016 169.5416691 152.4672801 438.3683269 379.8444749 234.4376628
Cys-Asn-His 1325.752674 616.4748983 1412.575051 538.1760627 583.0851041 743.3648124 1176.071212 1628.589846 1097.092012 1409.132981 792.1898999 847.9227957 25958.16619 22038.65725 36674.57422 35286.94383 35275.82263 27384.33849 76480.83575 73813.1083 75974.79187 73018.61144 75344.31831 71350.43953
Cys-Arg-Phe 4862.830137 5297.263289 4793.466746 5409.813396 5974.497496 5354.347433 6759.806274 6677.761592 8721.664572 6794.066292 6896.516456 6216.42063 852.7288371 292.0729593 33.11028278 23.09220535 292.4963884 197.651732 802.5557953 35.32482832 182.2416968 180.0668938 472.5929842 25.46944825
Cymathere lactone 8270.75675 7627.379405 6007.661809 8061.861576 7724.710647 7991.902626 16753.48972 15061.04265 15350.09421 10129.1006 45.19675499 9844.992808 48619.58759 49708.85075 53371.12827 51965.34328 53707.62971 46761.7308 144385.1467 130729.9917 136689.5643 156787.1581 138956.7704 143410.4952
Cyclocreatine 32091.99441 30700.95201 32537.27273 37424.15923 32352.83254 30529.54323 10812.13295 10591.26011 10999.38993 11239.75528 11084.54508 9302.23881 266021.8287 286034.911 271866.5547 284853.746 261664.8389 266434.2876 348142.8909 321122.7947 346372.784 346131.5025 330870.0033 363364.7796
Cyanopeptolin S 98.88465692 117.1051685 85.62963976 84.81105635 69.19723509 73.38485499 89.81812196 93.36656418 167.8112262 111.2097724 108.9616782 113.3513805 666.71682 906.3391322 443.9174808 387.556802 459.4224033 436.9898291 1989.675432 1499.399449 2295.229542 1279.478254 2079.334809 2059.89375
Cyanolide A 3994.150753 3068.290863 789.6686619 818.5886939 2296.761836 1334.1037 1457.583247 2981.019273 972.627035 1092.002065 3091.106946 1492.497306 1728.251991 2694.867436 307.1312389 1323.123602 1885.902339 978.2903575 745.6994062 127.8124547 33.71530762 90.6061629 22.80501435 66.72081694
Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside 6950.054516 9718.169385 5523.31082 6829.921373 6089.444998 8406.78181 7914.428586 7961.614146 7140.452443 6993.799883 9564.558205 8820.361846 503.5176474 94.13101493 70.79472271 632.6254961 169.3758936 922.9907534 323.9673448 493.7665195 412.4602214 279.6183657 489.1759777 613.3015071
Cyanidin 3-(6''-ferulylglucoside) 5-glucoside 53876.49118 54272.22786 58672.28778 58287.8112 58198.78103 58636.28293 35219.94719 36407.75181 32996.94094 34297.87116 35192.59449 36724.30207 523.0756646 844.5961702 691.1246839 970.0896894 786.3378142 1566.574382 878.0395165 996.5822693 433.3825312 422.5367947 853.8661059 800.3735164
Curtisian N 9411.327824 1299.117329 12896.98229 9085.558803 10054.41879 9794.543096 5665.083452 5302.930093 6455.743898 4421.755007 6294.987761 5234.334764 36.13055926 51.04667058 113.2810208 130.5175601 21.21434645 285.0281187 47.89774663 15.9106973 57.8421631 328.6601341 280.4860021 8.708060061
Curtisian M 936.1190298 464.2665825 801.955419 699.6540448 779.7072236 402.7209975 678.3536529 1312.375186 208.4636706 850.7282224 859.0978803 694.3133238 19486.6124 35607.70212 18805.48877 32497.37922 22296.28091 21643.35287 7470.684331 4253.005292 3370.951601 2427.953015 4328.31108 836.2204732
Curtisian E 3607.711392 2074.255189 4177.962728 2205.857935 4283.142123 3878.495286 2444.631459 3106.066645 2667.849194 2359.001776 2759.296865 1534.728179 5003.462464 5443.986957 5365.872383 5772.657872 5740.076396 4940.109781 2245.137369 2264.057301 2185.329034 2508.647229 1455.25631 2349.582514
Curcumin dimer 1 139796.1708 153892.3986 148170.7919 147484.3 152157.0885 142823.3859 182827.7105 167222.2675 169514.9331 166883.5282 65141.13572 169337.5274 111.1500635 10435.92749 91.55166157 10416.29496 50.80753449 286.5791221 60.303397 2621.136982 2798.508113 2983.833668 209.0060148 84.69897496
Coumermycin D 10.51878541 15.73896864 27.35355248 63.38781667 7071.80171 14.50642288 22.88237281 9.418160754 7580.242066 7707.688222 13.03085134 9.804934007 1726.429694 1756.105311 1742.460406 1930.154564 1827.959548 1871.517255 62.31053742 50.91196571 40.73570134 23.95849107 140.8302472 30.01605065
Coumermic acid 5488.282897 5876.954878 5668.068204 6059.699267 5804.103072 3563.757751 7728.188458 7894.796141 8022.34495 7746.996072 7708.609482 7821.32479 348.1361505 31.45826399 436.6575628 19.66147547 2429.184086 2136.963934 26.21538027 125.7251647 42.6001532 168.1367423 21.19070323 391.0647393
Coumachlor 1815.689928 2104.781926 1673.343287 1008.571673 1641.740841 1439.8012 2229.399546 1945.358702 2675.550064 3172.088119 2648.061232 1929.564282 1932.669539 2711.511651 432.4207214 2234.636526 1844.303469 1963.275633 4314.737751 3428.928944 3761.781893 5379.484503 4590.002966 4117.322165
Corynantheal 1124.153702 2069.391114 2671.405121 1254.436431 1938.32588 1843.092284 39.47249185 14.63771627 1410.072989 21.86168399 1601.272378 30.59137532 5155.810232 2863.016038 4407.832913 5439.403026 5350.223826 5115.421035 5924.122713 7230.234934 2660.314705 6247.265922 7413.945589 1267.077809
CoM-S-S-CoB(4-) 43400.97035 32151.69908 42988.26623 35348.03324 33962.8791 39241.42984 50864.58549 85163.73086 48785.28132 78541.22925 71435.63375 43077.43703 7043.927772 1086.866628 3418.204574 2547.051331 418.0743734 3590.352287 3535.664685 1259.17761 145.8479177 1156.189891 213.4753901 1944.562763
Clozapine N-oxide 307636.2262 311298.2597 293371.6382 299515.3908 307962.1376 296398.8695 286922.52 282601.2026 276464.9387 285238.5287 290162.497 269878.6298 69.94338893 36896.32143 38847.31853 48191.77382 40958.07412 41072.07783 22156.59878 11686.18256 20431.17587 15264.02197 15492.11445 21784.38718
Clomipramine N-Oxide 2841.622442 2701.223272 2885.644381 2875.215621 3170.289145 2192.82733 2972.597348 2783.164757 2704.917714 2370.999653 2919.397897 2772.61657 21343.02636 20733.94412 20454.08284 18709.27152 18594.14139 18768.24882 14452.50086 11751.44114 18261.28258 14301.92094 13503.22716 17501.36753
Clofoctol 91.72276665 251.4787419 238.4622748 222.3740241 274.0479441 78.60688021 2437.392154 2542.052021 1958.560383 1846.944578 2730.528347 2624.0822 109.364508 134.013848 115.9761511 123.3538062 229.4751036 387.702182 210.808014 186.3727218 60.23938704 469.6513139 203.7743393 328.5607021
Clofazimine glucuronide 15393.24176 17535.00244 20262.95124 16721.39199 18789.26891 14420.21964 7788.036818 6778.987235 6579.611598 6518.100177 6732.558845 5818.493862 118.7992243 360.6386789 625.1327001 467.1178566 101.8274713 332.210553 536.6358753 293.8724652 94.23484545 58.42875228 460.4568412 412.3516647
Clobenpropit 1926.017611 2528.185632 2480.340263 2491.606908 2510.149897 2153.810899 3750.858246 4015.300347 3396.551609 3791.332178 3920.622868 3238.328263 255.4112125 324.1489471 409.097846 160.8816491 18.58494568 156.3079226 197.9282411 203.4812107 221.8087351 226.5686418 233.6744768 106.7251488
Clemastinefumarate 12824.89212 12213.80641 12052.94087 12890.921 12832.4841 12704.21651 3362.928047 3665.337915 4250.101796 3441.243575 4167.035316 3607.516055 2543.070972 3733.800785 3489.330245 705.9302179 2238.767003 2019.58613 1967.176545 2680.80707 2275.334537 1970.167477 1824.443452 863.3864748
Cinncassiol C1 19-glucoside 399.9536797 646.9578113 1089.858273 941.3144445 651.0062057 464.1609347 3574.554672 3639.928953 3135.253589 3653.604619 3865.016341 3385.044448 67.79497523 66.64719894 20.58964869 144.7733164 179.2959517 51.51016527 155.3174913 18.57302548 165.7940903 43.04482697 128.1292401 41.46633675
Chrysosplenetin 3725.608757 1806.808857 400.6773349 5735.658223 233.8238488 3746.4008 4762.403879 12933.56633 2063.785071 3354.33709 4557.969827 577.6266849 156236.1804 143968.3892 156857.1616 172012.0255 162528.8872 166060.8222 22086.42233 21720.14363 18269.73572 20384.26282 18963.77493 22706.0156
Chrysoeriol 7-O-(6''-malonyl-glucoside) 98740.17638 38452.34682 94140.87933 102963.1296 89294.72409 34038.9926 340581.5952 352131.2083 332263.1534 329023.3403 367070.8053 341766.0497 3191084.977 3158796.476 3121174.287 3151670.665 3040131.221 3120319.808 1677608.583 1599358.937 1671987.732 1688537.617 1618560.579 1770943.226
Chrysoeriol 7-O-(3'',6''-di-O-E-p-coumaroyl)-beta-D-glucopyranoside 46343.91638 26994.89267 64630.18304 46794.4381 52827.31693 37779.81298 25906.51668 4679.492894 41951.87811 45242.60315 39485.76358 38962.1577 30682.53093 31103.27904 27650.77333 29967.99568 27691.80074 32069.35271 16814.25797 17180.04054 14134.24963 14961.8748 15623.78442 17286.51512
Chrysin 7-O-beta-galactopyranuronoside 31519.53105 30555.72184 33440.92122 26042.35453 32100.03256 35287.8713 28115.74429 33093.59974 28725.75571 31257.9384 31462.67754 34081.32594 16960.6016 13322.32486 11375.40994 12223.14484 8074.455918 9338.901825 32997.61117 34131.04109 30551.25376 28596.81591 28498.25721 27381.44253
Chromozym-tPA 169829.7761 179398.7014 155763.7529 166440.0793 123418.8616 123719.3423 103573.6556 165735.9663 82164.21495 129130.2949 147169.3672 37761.92668 4046.652191 5837.803168 150.0102234 282.6286908 3864.54261 574.4379731 51.51878679 215.353129 276.7873803 2730.171312 107.3304057 17.51333692
Chlozolinate 278.0223724 194.9724523 594.1157624 356.0449541 82.37150785 220.5380994 195.2596729 367.4181069 364.9146363 353.1460059 516.1515131 165.5145673 35306.23038 42419.23485 29577.21778 36681.56336 33557.93642 31199.43824 44333.32011 33490.2669 37559.74272 35828.11804 30996.0511 52176.48532
Chlorsulfuron 1507.441972 2702.67686 1896.768023 1867.709745 1896.235162 2145.207597 2596.355847 2878.100458 76.63302883 2038.940165 3137.222691 1347.233737 71785.65 63074.358 62403.1849 57905.58181 91251.81425 55470.6213 65690.98973 64655.67063 61663.88602 61748.52388 60502.58362 60457.2252
Chloroprene 3444.822703 3025.660884 3291.351415 3404.990757 3592.821296 3591.082525 2979.593084 2883.731402 3164.607159 3244.573903 2468.890586 2942.935175 3861.417866 3690.690446 3876.580337 3877.834253 3661.273588 3661.504702 4671.626774 4598.309334 4201.596957 4423.848026 4603.662184 4494.169121
Ceritinib 10804.34637 18146.88864 7611.339625 11378.39823 9739.803999 10895.97641 7606.259852 8223.39003 12351.84184 8158.691284 8753.772485 6781.651386 62.26195295 197.0803724 545.5263631 458.5065787 464.7590846 334.5962327 679.3828364 971.8017011 142.1729553 250.519617 738.3204009 432.6468324
Cembrene C 37280.40218 32695.3599 32156.85867 31155.94766 29535.10237 31603.19002 17151.70959 19185.72975 24748.85144 14895.77334 15682.48956 14504.36238 1721.770494 2500.361901 1936.346138 2556.107517 29.94093098 28.01450053 73.21295973 2120.949975 1490.04645 764.9099475 56.40320046 18.18247971
Cellobiose 39381.10405 42692.76414 42769.3309 43943.19464 41911.35356 41425.65367 51856.08243 52627.66744 49466.65693 47255.9168 51807.4443 47073.7254 9121.503537 7658.482704 8630.231664 8379.850552 7885.323308 8275.602659 8242.128465 7175.415079 8695.2607 7077.165358 8128.668931 9491.86504
Cassigarol G 1839.619544 2863.162222 2503.332262 3241.675896 2884.314063 3590.450066 1532.995517 1373.62989 807.3040668 1041.439782 639.0736796 1153.337891 1138.982438 2862.336811 1960.476321 1970.032253 1813.722974 2097.5945 717.9925223 264.9701215 489.4626724 540.597393 553.203925 750.4119157
Cartormin 417.509983 39.51371086 493.3697063 359.3984691 480.6659363 591.6952329 807.1854989 424.7766277 466.2134339 413.1569589 261.6367559 235.1963325 6695.649414 6143.586331 4527.157605 6341.952759 5291.277462 10050.57701 1525.075401 1070.808353 1355.829283 1598.563552 912.3116583 974.7846147
Cartap 2789.223899 2979.720973 3929.667454 4043.450406 2388.000946 5753.021812 27743.44864 28360.30222 26554.45408 28034.07258 29820.74975 27774.28781 7099.562115 6582.726682 6658.401227 5545.678644 7613.720805 6045.193082 775.601999 465.5431038 1595.637531 2189.144741 3331.981183 481.7647437
Carnitine ph-C1 2947.893785 1428.650228 2030.11429 1448.703958 1910.251658 1669.45718 8818.076648 6773.781688 5251.207899 4944.891743 9510.85605 6027.616044 3211.907286 4419.966778 4290.257728 3430.196753 3668.779426 2964.84448 997.6884529 2735.756423 3443.910441 3141.868951 1906.185636 2564.181646
Carnitine C9:0(2,6-Dimethylheptanoyl carnitine) 10509.31744 4549.325839 12296.29562 4297.08363 10961.33168 9681.434932 3714.50311 4648.880813 5811.46531 5838.981611 5145.38671 6200.892213 24070.71821 22897.43045 24408.94323 21686.36461 23844.60422 24164.03571 4126.020838 3056.214857 4722.684289 4219.787195 4664.908758 4424.6298
Carnitine C8:1(2-Octenoylcarnitine) 19.62473261 602.5876289 600.4062692 25.58922108 224.6257954 125.7325235 3744.736269 2126.854561 1522.973259 165.3690416 2778.548349 1993.223217 13155.63519 11970.8944 13315.65875 14345.27292 12204.92611 10383.55744 18573.11286 17432.97675 19195.3933 17900.92097 18170.28022 1263.112463
Carnitine C7-OH 17907.02641 22814.9494 18315.17436 18633.76916 17689.89366 16802.35991 11713.84531 11191.02588 10352.56512 12475.03488 13690.04244 11209.24855 193154.5321 203110.5226 199410.9854 218548.9403 199818.2186 209817.0301 269165.2562 255347.4973 267789.6687 271988.2183 240068.6706 275175.0898
Carnitine C4:DC 2414.233733 1067.502653 1266.405189 953.6770344 1037.885047 545.8991796 1553.419021 1785.886971 1719.885726 631.177163 1457.483349 1368.895429 34616.67059 36312.56569 34614.64271 38029.82158 35651.59517 36288.79663 10665.13592 9980.96432 10944.12705 10980.00568 10600.23374 11160.92353
Carnitine C21:3 6362.557722 7168.769752 7451.167841 6578.592932 6917.282268 6402.269338 6319.927432 6463.494756 6584.428275 5180.707718 7880.284174 7797.205523 7462.511864 7296.57057 8168.013413 6997.083638 6582.760734 9051.551552 7259.56151 6781.952912 8589.16213 6840.516313 6283.88286 6542.072118
Carnitine C18:3-OH 38.03263736 211.6397419 333.5828309 1084.455628 407.1948722 209.36271 4886.071372 2709.972247 1978.240027 2529.652573 3875.662094 2048.307356 45176.23171 47356.73326 41916.42182 44999.01045 41630.3586 43144.24552 9688.354561 10153.04073 9855.536796 9185.524308 9303.813543 10853.85056
Carnitine C16:3 2623.851164 8551.5356 4850.97395 21217.68605 4073.39059 8605.234707 35295.3629 33283.16831 33705.1302 28473.17757 37010.52801 34025.07475 3338.194097 1457.327607 199.6757749 3352.318693 1948.127657 1617.451973 378.5283938 210.4779586 264.5372888 370.525614 313.9239011 295.7057619
Carnitine C12-OH 26.94519277 56.65870847 426.128166 370.3099945 264.0259014 29.93289396 55.70857774 400.3849742 585.6895446 572.8098128 18.53004965 405.1168377 10997.30155 12858.50759 11039.4659 12215.3366 12767.83355 11794.60932 9498.92168 7820.585035 9593.829596 8038.764422 8327.173552 8450.338861
Carnitine C11:1 93656.614 100912.5201 105620.6444 103904.9756 98184.31211 96901.44698 17843.92912 18627.53451 17053.2751 8923.295011 19177.09326 18399.89815 47.60325182 114.3677091 12468.32693 13292.07516 1378.593741 10747.37665 102.0961072 175.534954 50.98274735 2151.92077 50.32974436 4222.689065
Carnitine C11:0(4,8-Dimethylnonanoylcarnitine) 96392.24703 100854.779 97122.20792 98986.98734 99599.70463 94098.79261 58925.49693 60030.67017 60314.45095 59353.36683 61997.49783 61616.3113 105.714134 2844.997311 2136.56098 577.9111787 557.7045129 617.9141136 117.2338879 5387.470465 3180.237561 3785.588918 4360.140959 276.3486978
Carnitine C10:1-OH 593088.9506 610492.0946 571846.4338 573890.8462 569389.2554 595337.8113 563103.7551 579544.9377 532029.6777 541825.463 565619.845 597046.0706 91018.28099 84084.65244 80790.19209 72382.8052 81202.4406 69483.88212 66419.78644 53286.89868 55652.7789 46702.0158 68401.83524 54244.08566
Carminomycin(1+) 11866.54172 5544.244272 6467.023955 6283.13439 9817.33728 3623.093603 6428.321484 4772.804849 3896.907 2108.216138 6323.88862 5645.464264 365.2210826 328.5341978 514.3867007 465.3873642 291.7710218 343.6171027 130.3852825 490.794799 139.8577814 235.1925548 769.7321627 99.46803572
Carmine 3478.550534 3292.488871 3645.48061 3339.84899 4152.025626 4826.575788 1038.590179 1271.033264 651.2430433 773.8488253 1545.735579 971.6929339 153886.7219 72888.13799 77735.20134 85858.18473 84905.16801 90566.36234 28937.2335 17333.1174 20181.73945 19210.15907 19433.38104 18067.34996
Card-20(22)-enolide, (3beta,5alpha)- 719.8344145 1395.446681 2074.511564 2419.337514 2059.765709 1636.711981 2408.853585 2724.976691 2387.871501 2537.867245 2922.744203 2308.413491 136.6139307 195.4396962 29.82364415 14.2341401 32.53529845 10.1672733 148.5775068 121.9657282 26.92430408 114.7845409 141.6940219 46.88227398
Carboxin 632.740245 628.2265755 758.7850144 667.8572348 1126.020457 982.9836231 159.8940521 356.8971772 613.4743205 312.0793322 439.2833696 281.6313287 5170.911572 4018.795632 4374.902675 4471.133352 4526.219361 5528.350548 1024.822718 688.7286909 593.0618136 943.2790628 1018.924268 633.1264404
Capsianoside VI 229.0294423 100.9787732 158.1295346 153.6179789 57.90206375 180.2595561 90.23708209 167.7970732 180.9039019 178.7564607 515.6444748 703.2517991 5121.297018 7675.804092 3783.513208 3792.229423 6930.149575 4871.564063 9708.524465 9661.580876 8818.06736 9309.676435 9138.3152 9344.239757
Capmatinib 1820.843829 1494.225558 962.6500105 1910.235717 1608.304935 2517.822556 3189.758776 3525.053596 3568.969392 4454.501503 2633.837461 2699.967101 223.7556612 342.1951851 244.7000018 370.1692775 139.7851229 190.5328563 415.7019199 193.3568307 478.7421314 368.9534973 369.4085951 165.3669434
Cannabisin G 490171.3651 477344.6657 488353.572 535414.4286 463485.3294 491351.7883 587838.6073 607562.2811 550327.9808 566568.336 670639.7053 590456.9476 5083.164333 8303.725982 8420.680941 11476.38797 8709.017242 7542.579832 8499.129289 9450.682509 2290.003645 8328.935454 8369.049048 9016.765071
Canertinib 15713.52301 17090.84763 17057.71782 14610.57242 14856.43386 15483.2103 20209.32556 23864.52885 8910.355091 15626.59005 18663.5654 24208.51984 2993.950106 2497.693766 3917.288698 2418.275818 1229.840644 1771.063035 763.8458154 624.706821 1058.124587 1140.133692 1705.18522 502.7735396
Calcein 84.49711899 99.29878457 79.31788441 121.3478037 80.3030318 131.6509716 52.28989224 91.49575361 68.19738198 8.966386389 28.01341917 55.88731574 87.61676395 200.7525656 55.69504793 112.8483197 151.7657168 154.3254921 97.03545267 79.40494874 77.61549064 83.39193752 9.828550208 69.94245518
Caffeic acid phenethyl ester 7431.895062 33999.18033 33461.67541 25140.24069 33103.57747 30565.54741 39547.32673 31251.84482 39796.75649 37713.98127 14515.36417 1597.456428 31078.80381 29855.1269 29900.30958 29521.80348 27223.34938 28717.2734 34208.05079 30810.30209 35622.68428 32075.70543 32693.73228 33330.21932
CTP trianion 1477.162889 2485.399023 2380.293641 2608.075723 2793.437284 2741.104509 3708.731717 3792.643961 5075.5458 4622.267293 6492.580308 6140.193815 31.07409282 68.4287906 58.18118101 126.6519503 162.2221698 217.3734017 108.100242 131.9476117 135.5464649 117.517709 94.76407521 126.504164
CID 74977692 545492.8418 291086.6232 322534.2601 317461.3079 284824.0807 316025.2184 358711.4761 340315.6295 352656.191 432531.411 364138.5046 401544.551 1058152.702 985885.4204 1119970.326 1034315.287 1045889.296 1010936.059 280451.9018 273911.7891 294198.4518 292771.8895 283297.7283 374293.3217
CID 74977560 1140.841617 624.4235345 1166.925471 493.8970985 1115.987404 511.7606492 14.31584523 164.7474198 551.4077379 180.751558 115.8573175 38.99048496 1468.541749 706.996298 1394.459818 1451.315463 1344.232911 900.1890117 237.8984509 1381.311668 1685.322903 1235.724304 859.0687693 2303.576314
CID 73157798 845.8835022 437.8940992 283.3152325 461.3472191 584.427328 540.2445816 617.946734 294.0337743 160.2583625 305.3826629 196.9235502 133.9113951 46.78202263 11.45217354 18.03061316 21.42900305 10.96471872 19.20698802 29.00460602 45.98369123 25.20030756 6.990007408 43.61303809 12.21664754
CID 53475321 58539.08826 49561.98691 67596.52745 48718.02709 31707.726 57563.51641 8249.702888 11807.93481 11117.62934 18687.29197 22948.62727 5999.118192 25265.74658 17854.79419 8502.38769 21073.13161 16936.43796 17064.79882 12920.05471 2983.511722 5172.942165 3422.981759 6090.017181 802.90547
CDP-N-methylethanolamine 14216.22781 14424.67939 13931.18283 14806.95614 11350.63805 18041.66865 6947.117482 9177.810033 8410.679368 10774.44981 10249.98335 13806.54196 244.1444451 1303.879455 1824.476926 1718.923523 775.2053723 167.7801872 921.5056484 1157.757756 785.6697549 422.93792 811.7350501 1017.328507
CDP-DG(a-13:0/a-13:0) 8492.847338 7914.521565 6598.81678 5362.662924 3002.36217 7156.841222 7284.546911 3927.044565 3644.005532 2212.710734 5899.011836 3228.577206 306.3554959 8346.375912 427.2630198 1209.89992 928.8727097 375.796284 3444.950636 456.2437202 41.66651842 1354.2616 249.4682563 706.7130363
Biuret 7321.497503 7871.420591 6095.49917 8042.268077 7559.255242 5748.43908 9718.635689 9535.962543 9226.732875 6953.104485 10821.50366 10976.48668 409.3837325 336.4297967 599.3842866 284.4927772 255.5115996 333.0949135 693.6260716 298.3157947 167.1967438 207.1110438 32.14554942 343.1435244
Bisphenol AF 72.21366854 342.1504363 146.4812843 419.9931463 333.3946689 298.5847563 355.3560031 320.0986671 303.3424378 470.1499539 512.0952553 295.1266956 3763.597239 1969.667962 3163.650784 3802.561687 3850.223983 2633.547811 4015.372093 2832.594362 3856.613419 3440.957078 4099.663619 4339.764929
Bis(glutathionyl)spermine disulfide 13089.18706 12418.72274 11669.6278 12099.79482 12009.4915 11937.97388 11540.23578 11102.10469 12749.63066 10667.67208 14158.34274 10754.80079 1073.43586 486.9951263 985.7191904 1330.661486 640.583743 690.9065106 1199.051453 2650.121449 4962.897703 2469.461286 2104.778351 2314.122016
Bis(5-hydroxynoracronycine) 8693.314793 8473.223118 9093.78313 9071.084299 9084.40348 10071.95684 2469.300317 2295.82117 2334.222194 2426.426761 1698.864378 2020.478392 221.9449746 106.3308092 110.7496993 260.9521151 10.77922755 152.146269 4.906943961 67.84265265 150.1445901 101.7815122 50.67813661 56.65839516
Bis((5-fluoropyridin-3-YL)methyl)amine 4081.183099 4484.693098 2706.95039 1051.853782 2875.528752 3028.447383 6628.667168 4641.772655 7204.064595 3430.237316 5234.011224 8195.987106 759.2885052 1024.777301 1227.606855 907.1906248 940.7946777 1176.815261 261.954864 410.2915055 421.0501201 373.4208152 498.9489332 355.5414461
Biotin-X-NHS 121914.9885 133696.8146 150865.918 171857.0157 148867.021 156262.5406 80255.56749 80687.52917 72788.76397 77779.97398 96903.01459 78532.26119 71.12581571 22300.67346 14300.68483 14893.94264 13105.01058 12922.90359 717.1744094 877.4513198 2.986629224 11.61464601 809.556698 790.9668816
Bindarit 4351.311681 32301.39192 3075.378429 43018.92867 39281.50023 38842.28608 42655.73104 4011.793583 33302.23359 34806.52726 3879.675573 26855.15627 72546.86555 29090.93761 22302.87734 87607.60094 81630.31109 14461.81258 4417.52589 27968.29838 55877.3834 25165.20675 55263.99741 69719.17585
Betaine 1175.222206 736.1837533 331.7889016 304.2007014 4411.146071 956.9156523 67165.10563 1253.263596 37583.16888 30911.97436 27226.31431 29531.92881 33902.89221 27119.34325 30921.84804 21273.00923 37025.90208 31211.25977 46192.30736 42912.90243 36369.15101 29027.19852 42409.14287 31488.38877
Benzylglucosinolate aglycone 1360.408381 1608.338325 2582.338991 1779.46846 2039.038841 910.9539413 2331.078915 1234.99487 3255.555928 2244.092757 2411.158337 2156.714328 2603.572453 2555.5464 2716.214522 2229.88964 586.0164525 1944.521166 2018.430117 535.2702737 3261.970224 716.8160701 571.8255717 1899.151049
Benzoylagmatine 289.1051502 320.283927 73.57362241 351.6657653 283.7062143 217.0942019 163.5918341 574.1868256 232.1977853 221.8891052 349.0239412 112.8442073 1153.726074 264.9135848 581.057234 1117.260298 1222.14836 405.4490185 426.1518455 48.38750661 255.8211155 318.8221776 147.0307984 513.190174
Bensulfuron-methyl 53926.45928 1048.258984 51411.95513 55524.87068 1607.180714 762.7776832 48236.84197 47588.89266 45418.8271 57312.2895 45774.60339 296.3745256 591518.738 376816.8951 413042.8424 396112.2317 367450.5894 534204.3207 738251.989 732556.146 797677.1467 752967.7823 762234.9353 763733.819
Benazeprilat 518.8165656 266.7242575 1032.555119 283.3752459 501.3602109 214.3030585 960.9028043 315.0591413 63.19624737 496.5258526 289.0217153 306.5345996 4671.238065 3262.17646 3341.864427 1330.2353 4653.895209 5059.612154 17385.57465 15608.77046 19149.8889 17951.70726 15988.27306 17710.38778
Bay-41-8543 13066.73256 13400.88723 10208.26811 10954.35366 10236.2628 9992.05275 11470.61972 13157.29968 16972.11073 13229.58741 11354.15622 10843.67712 9582.136705 9223.894122 9561.537703 12452.96192 14143.14775 11764.71621 11892.48822 6049.084226 12012.63029 12296.35322 12022.27799 12566.81494
Barban 2098.481196 3517.331001 1673.684316 1825.716789 2632.445716 2065.4048 3229.734923 2318.415142 3297.583239 3942.504632 3083.425559 4780.289968 8129.203591 7808.545271 5612.344112 428.7374967 3821.761752 5362.941977 4079.735096 2948.328003 2685.03995 2872.459255 4316.049901 2919.120957
Barbamide 29675.35898 30633.12819 29612.16324 32758.91598 30319.40646 30871.81701 29596.07642 30989.32822 30545.42384 30267.45844 28915.7894 27008.91718 473.9118489 204.8775094 2117.222918 113.0866038 1147.177316 1351.110316 1536.112536 50.16901293 510.3737464 281.712119 223.5939189 98.88418628
BUTHIDAZOLE 15488.18174 11060.42259 12346.29545 18123.8004 17648.29608 15343.74669 18252.23528 8626.215139 16371.02668 16475.31785 19886.6731 16158.93263 4796.55521 7556.257715 8263.884303 1974.946087 631.4855743 4421.753401 3985.898764 1543.195282 2670.557168 2745.483135 3859.294488 1450.066318
Avermectin B2b aglycone 2795.453748 2355.384918 2362.454448 2345.842512 2285.891725 1987.269563 1252.10819 1312.319221 708.2144431 1230.69369 1177.721845 1205.874971 1965.522952 1837.997515 366.5091203 2127.043051 2128.917885 1654.410082 524.4827598 159.3689385 501.9509374 291.1547803 220.5723489 250.7776883
Avermectin B1b aglycone 60.84392324 4038.126391 3047.069478 4857.262264 16.66703524 3867.547839 3492.321292 2648.031857 4874.882823 48.06741785 3753.491315 17.34076965 71873.8995 70460.22954 64610.53807 68184.25939 66121.49292 65939.33827 117517.5051 121245.1169 132101.101 124271.4597 119630.3046 122826.1118
Avermectin A1b monosaccharide 156.1019589 15.48346286 106.5877606 3.468303006 112.2314492 114.5782448 92.30229804 120.5051926 78.23178673 69.52238968 6.441172252 93.54827631 1545.735296 972.1553532 955.7357048 1138.647782 1078.605279 1127.128211 444.9979593 426.3564944 373.6508243 267.2473085 462.9599562 107.765815
Avermectin A1a monosaccharide 119.6194167 131.075699 245.3030659 38.9906405 166.7931638 19.13431748 196.5763316 226.2499329 175.6376949 69.67086015 43.50350218 59.01829266 4087.308787 3313.683945 3314.994111 4003.773696 4038.489332 2478.635014 4985.143043 6901.402973 6510.975451 6400.898299 7082.127485 7701.079102
Avermectin A1a aglycone 143.5187155 143.7489841 21.99351288 93.72266931 297.4880267 191.812555 72.51875923 74.15196234 226.7577325 164.1348895 454.7667691 165.6522536 2907.390572 3238.585174 3235.565388 2636.605782 3896.854313 3194.450974 4928.851907 4335.255899 4213.483374 3902.616618 4372.356901 4883.011998
Aurachin Re 90.33888023 51.07004678 16.83184969 6.272740369 123.5197213 61.07962537 31.34136807 19.34092662 8.468231739 316.6366494 4.390930265 36.43461638 278.9624873 396.3707107 754.6742754 150.3894575 79.53337111 372.5239144 3666.371891 3509.127831 3791.991967 3497.248404 3552.313647 3635.046782
Asparagylalanine 42414.87203 41953.65502 41749.66984 41933.70917 41667.14794 40726.70483 55889.20811 53298.39149 51306.81265 53339.85184 59487.86848 54279.8803 1384.066232 1696.813608 3088.445425 3429.959691 3287.947232 152.2304095 2167.981104 944.1296901 4841.872266 1806.768547 3879.835314 4151.526314
Asp-Val-Met 7827.027091 8240.432908 8657.028803 8936.556757 6841.956034 7590.476317 17298.04927 18059.7585 16370.28704 16551.92018 15089.159 15961.60933 2164.073811 2000.39664 1733.990388 2173.686077 439.5315957 1322.732882 1951.855997 2698.305839 3386.570611 931.0053274 2008.898726 5246.819018
Asp-Val-Asn-His-Phe 53.41874161 39.45544769 82.49732487 128.0545901 14.04917954 47.58558002 135.9854049 18.73218811 100.1275895 4.229874435 127.468618 37.31348149 1579.417841 1923.095126 1470.054267 1564.072219 905.118027 947.0389073 5377.533557 5409.745158 5492.492287 5020.693468 5124.767292 4997.550035
Asp-Tyr-Asp-Asn-Phe 316.5019192 14.48334007 470.290836 978.3375374 432.0507595 602.8112129 3410.577402 3491.625332 3139.530628 3426.39533 4064.285798 3453.836393 388.0724306 79.6585914 224.6003546 451.7576253 138.0187819 296.5922457 382.4285659 645.7936377 571.2006859 606.4136262 942.3824305 338.7423397
Asp-Trp-Ser 13525.66364 15876.27916 12034.57276 18813.45055 21716.23115 21943.89746 82183.60644 81492.15358 82419.59351 81138.40225 85570.2515 79892.00682 885.1990256 1106.733369 1414.911631 2338.04586 734.3580344 1091.644766 1793.333085 59.13470444 32.12038536 676.7095221 87.45361716 226.0233211
Asp-Trp-Asp 19244.56301 15547.47354 19279.74917 13142.23448 23071.65144 21166.36099 47724.08319 59877.2557 55240.03482 46992.83986 63711.24138 58305.43818 468.877686 61.43111914 510.421149 128.2042968 130.6757782 817.1659433 158.5184929 258.8126397 1126.691295 516.3421444 36.05743241 245.6277539
Asp-Thr-Gly-Thr-Ile 730.8147582 8.142708578 8.592144068 1344.781546 28.36516376 1168.813209 7.840282127 7.141033204 9.454480359 6.14925813 423.727422 709.9572574 2301.587725 2158.430374 2853.132898 3784.94933 3084.209634 2518.450211 28503.61784 23455.47627 4894.931835 6815.243339 8122.465811 16331.27563
Asp-Ser-Ile 13168.87231 4786.790942 8085.495931 6277.589795 6718.197313 7442.979501 8354.337213 12187.67578 7392.24232 7815.019191 9615.111414 4254.938774 7996.344715 7975.832046 11134.66262 5312.433708 11688.72814 10337.0575 11331.76637 5257.298074 9659.673083 8134.647929 9246.067434 9453.806345
Asp-Met-Leu-Asp-Leu 5152.994881 4934.623109 5709.675909 7240.573146 5353.149533 5397.0182 3050.684332 1793.065109 2454.165036 513.8824552 1967.993863 2601.424298 9439.872018 10537.71365 3457.885863 4980.422687 8591.111799 8354.10699 199.3002064 1559.825002 1464.970765 1496.195285 1907.172874 1650.963798
Asp-Met-Gln 6800.883812 7167.691838 6918.800021 6651.958655 6806.195035 7167.259634 8635.242368 8044.478634 7151.362278 7942.318519 8991.935054 8452.175787 10655.99626 11005.33926 9673.684448 11007.00144 9503.450446 9803.142226 20826.43562 19875.86248 20234.35286 20229.64507 20684.80217 21172.28289
Asp-Lys-Tyr-Asp 44945.49673 45857.4776 46786.50093 75021.13102 44685.267 62637.44279 51626.5956 51644.10063 48565.56834 52739.44326 55210.89252 51433.53671 2279.633242 106.4410249 3606.427823 1206.765769 2640.734222 1510.985811 1095.932384 477.7394432 2761.008057 2021.592682 1182.565404 2433.420111
Asp-Lys-Ser-Cys-Ala 124.0070869 84.58712572 180.6693653 65.39669773 96.53680518 94.58813061 201.8274673 23.9636726 26.8860249 68.87207112 16.75517228 135.7454886 2002.825674 2329.893966 1945.952416 2224.053281 2236.300474 2327.098082 542.6006812 701.3254778 609.3988928 750.2146817 727.1933172 734.7573607
Asp-Leu-His-Ala-His 14.2932858 50.65042414 34.31074612 14.74002096 37.52878743 47.69433096 20.30844959 45.87197884 108.8671767 16.61608057 29.13950707 70.48364395 189.4437574 174.2007456 160.3866605 113.5422492 12.0600079 80.47320318 2126.208774 1646.2523 2050.625642 1845.784927 1845.558121 1002.91454
Asp-Leu-Glu-Asp 89333.17996 92744.00881 86591.46005 99391.60347 86287.04726 90738.26163 88679.12981 91367.94034 79327.43976 90255.57861 103434.9324 101658.5953 2407.923488 3410.542921 1123.897819 164.173561 318.9100659 438.8945266 1920.358157 1874.508201 473.1982517 1596.063641 1567.673204 1216.940391
Asp-Ile-Ile 2041.318442 4674.416306 5524.691212 3675.147943 3579.451415 2597.686738 8318.132468 9031.354553 8310.509728 9063.356531 8948.588657 8199.948877 4688.049125 4555.312802 5477.28547 1825.334499 4656.04063 3153.082824 2341.521392 2951.421048 4560.125398 2141.762634 2010.59356 150.848196
Asp-His-Phe-Asp 8927.32168 8335.694525 8398.338838 9329.1049 8014.035493 8340.269294 5174.320543 5087.610028 4346.706739 5095.54343 5038.354927 4863.222359 181.4498825 207.5647373 202.8294338 174.2195174 250.2153363 709.1680141 129.209803 13.83826206 34.23004888 306.3715471 99.92426896 98.12610127
Asp-Gln-Ile 7288.974944 8878.336862 9147.421822 9218.837224 8671.596211 8568.327285 10267.1182 11002.91679 10671.47338 10899.81649 12453.98249 10346.09222 1005.647881 1349.374397 1160.651057 1305.513962 13.31947091 1163.710203 948.4440029 886.8256934 536.6141348 500.7344885 104.9082788 43.0705036
Asp-Gln-Asn-Asp 10697.7762 13048.81685 7922.15531 12310.26977 10015.85965 76625.41628 14927.35406 11519.77936 12548.91545 12946.39258 5913.962941 11831.3909 4839.549153 4018.535331 19.89939733 60.08129991 115.8430085 167.4570419 3391.396667 111.9348025 73.02495421 76.6663182 3671.148274 3043.004014
Asp-Asp-Glu 223178.3587 222138.128 278257.3858 281291.5065 291505.4297 209061.205 766706.9943 700472.6499 624491.5592 585763.8297 896214.913 688167.7101 190.8564459 22.15880046 18748.55309 20707.82213 17875.36069 21254.22693 32.18300604 85.20600895 91.00920826 22.57430724 9460.75101 11033.16854
Asp-Asp-Asn-Arg-Glu 38526.79058 38566.10363 41856.54986 39472.2195 39117.83672 40342.36136 24081.7718 25409.62208 24806.46205 25795.29964 24656.53245 23512.26441 228.7725425 1395.357391 114.7114866 1344.930679 493.3649722 303.1935169 467.6188811 333.7350102 964.4207101 924.5115635 2868.31987 998.8150126
Asp-Asp-Ala 31272.43026 33639.5033 32152.81009 33259.60014 30699.08793 32506.19806 42717.319 44450.46238 39679.9464 40922.65254 45599.55845 41814.59001 1025.498047 495.7927364 403.5601368 527.1960533 546.9340458 99.05100479 284.4121387 339.5017679 492.3849407 464.0323397 608.8366783 984.4095466
Asp-Asn-Gly-Asn-Phe 13747.23004 26832.53413 27321.88285 27595.83909 26760.96025 27991.27608 13291.7781 13593.64781 13644.05835 15081.86723 14600.4539 14644.64597 561.6847807 525.5539808 1061.78166 51.6106065 824.5819756 1151.983574 33.43505939 547.0966483 560.9630662 542.834767 467.6719743 884.178214
Asp-Asn 4325.574532 5606.235775 6678.092426 6495.167882 183.4643956 6222.295622 9905.057519 9297.774762 105.5576175 5989.167215 77.71366805 246.4010654 94061.12831 93166.40842 93434.73143 89231.82497 93673.08776 89808.42681 103071.0403 103135.7486 98212.73295 93149.12035 101324.5326 99642.52037
Asp-Arg-Tyr 406.4571192 1997.077288 93.96125345 961.0136179 498.8585813 270.1211222 178.8543085 374.003323 674.5963382 491.7789764 276.5001514 639.9534316 28963.17868 29858.54797 39883.92081 28316.13168 27269.03264 26815.54594 35758.62779 40777.4631 35065.50106 36953.05329 35511.10975 35960.11861
Asn-Val-Ile-Glu 4549.523315 3792.194137 3445.005093 988.6067982 2960.380553 4982.148797 3633.261663 3242.399592 1494.767643 3664.964592 3689.442496 3604.029589 105503.766 34158.24756 29316.23911 35811.57023 35171.05347 31208.18149 30470.99344 27601.23109 29331.67021 27244.1033 27509.12537 31460.01285
Asn-Tyr-Glu-Asp 474231.8181 484533.4152 481282.3541 509349.6343 473653.8021 480764.8697 497599.046 510132.628 469252.4449 472767.3917 547343.1598 503965.9425 102983.0069 96034.97773 98657.49929 103463.2575 90875.03664 97482.05748 114123.3338 102896.795 115830.0925 103025.0792 107247.4358 110811.4725
Asn-Thr-Glu 255440.234 261309.6169 275271.1695 269447.7765 284624.4144 255848.005 93498.22689 88891.18779 89108.5762 92400.61925 99586.05959 91437.19735 692.9849543 11063.92162 6092.293894 1954.593087 2251.851685 6508.078287 743.5372539 6260.141704 1526.921257 4602.313448 502.8542008 678.8297876
Asn-Ser-Glu-Asp-Thr 987.2189173 2632.642605 3374.026961 1993.642646 2139.370223 3038.315046 7176.143741 7325.744425 7307.306714 7971.076584 7070.855196 7073.810256 347.2666037 478.2148965 46.4736 87.72729459 43.86381854 196.3628585 287.1417103 13.98369615 173.6867191 107.4277457 143.714544 57.41845837
Asn-Phe4Cl-OH 1033.271742 496.2579047 1473.770781 1298.972421 1098.619141 895.7112304 427.4839115 295.7606597 133.8712034 188.5380029 222.2238901 614.4602294 14.7289236 26.30133603 122.5481584 98.98159923 47.5619411 51.66761568 164.5333989 33.75344631 91.05290619 108.4934797 187.3804342 104.7682256
Asn-Met-Met 3102517.563 1281095.235 3216856.709 3398118.679 3151515.32 3143212.955 3225066.535 3325122.892 1259812.753 1324027.163 1511248.853 3341333.007 543697.6075 529294.8008 713389.507 1190023.5 580856.485 1083010.83 192580.4643 148608.2635 15753.54478 24956.95245 156540.7945 20635.58916
Asn-Leu-Pro-Ile-Asn 12.03435272 158.1727524 18.0503357 227.0703062 6.219521737 435.6503909 302.991249 379.9469613 415.9282378 396.989309 56.99730319 245.6567108 3069.333754 3235.8348 3590.661529 3078.558288 2487.769303 2345.599017 7195.404122 6647.981358 8242.390484 8477.241282 7761.355176 8561.374725
Asn-Leu-Pro-Ala-Lys 400919.1766 402008.3432 407775.9708 436983.4426 400898.1027 372598.2653 441119.0597 424602.6551 412331.9234 366402.1104 427713.5489 411061.1165 1192113.438 1187935.863 1139599.309 1298385.189 1239418.357 1166456.829 914899.7242 854962.6749 953898.1141 912469.3499 888403.2724 963432.041
Asn-Ile-Phe-Lys 77.71849054 43.34485625 81.24657057 205.6493124 37.90165325 44.15146532 192.9898899 55.8444046 138.4821219 33.86990855 173.5126816 128.9303614 572.3588477 1184.166006 2128.477264 2156.199095 1883.725623 1391.585064 4533.413889 4308.0251 4334.033461 3828.506214 4345.142108 3997.404801
Asn-His-Asp 150511.6073 127843.1987 113398.2438 108557.2306 103102.3161 90705.47712 103114.3254 99741.21456 87616.18403 88323.59438 135019.3299 75141.3099 48.45231552 250.5456772 331.7664857 138.9773419 51.63462647 5671.991818 17.3397866 1868.318665 2222.948122 2139.585782 64.73547016 1756.787688
Asn-Glu-Thr-Glu 74447.91494 121087.8411 89459.98867 120855.774 90030.00775 42241.43396 119937.0122 93111.415 84997.35434 122098.4666 90555.13503 131327.9589 1388.375844 1177.07516 1123.604542 654.6887398 90.53175165 853.7953683 313.3653712 4877.529861 30.39396904 6167.661705 3769.477373 1299.303934
Asn-Gln-Gln 336.4095419 33.43909091 110.7365869 92.07923437 684.3164513 81.90173089 743.8980978 887.4742245 1337.145791 1441.367772 71.72529987 133.1522005 33753.47191 36403.94521 31438.49686 37068.64031 29729.41999 29543.3177 34140.70582 56506.63328 59109.73701 57783.24685 58684.82988 58613.13086
Asn-Cys-Ser 46856.63767 29973.64149 29961.85441 31689.18523 32021.45172 25181.19802 88216.43883 73013.33893 67356.48474 76618.2593 89758.23045 97699.73171 127851.2795 156067.7268 122358.8607 144317.5608 172035.4643 233469.9048 43898.35216 19991.61749 15853.22407 13158.58555 37362.70997 18336.69373
Asn-Cys-Phe 27317.31905 27652.11828 29024.53256 29667.17556 25881.17164 27215.75505 73443.35015 76690.37717 70901.77143 73140.33457 79214.66156 73106.73153 1508.793581 3252.313981 3801.045959 3425.178835 2680.90019 2901.403924 3339.091812 2702.437411 5828.338696 2947.686623 4189.854748 2980.390849
Asn-Asn-Phe-Ser-Lys 22.34490692 418.8330355 40.00809364 353.4611483 331.6148896 412.5660615 11.49171632 759.0743235 618.0486733 616.3136107 910.5633501 869.10163 9188.699951 8900.259566 8848.279994 10016.42461 8652.662618 8247.147998 35673.95993 32498.86718 35452.27645 33552.02852 32646.62811 34893.11403
Asn-Abu-OH 51572.83654 33158.18828 66.54585248 40106.07597 52322.59312 32673.92557 44542.68016 29685.80507 56808.42165 36967.11859 50314.69205 48835.49306 148479.9532 146915.2837 147398.5304 150907.4872 144871.9704 139445.6811 116548.712 112985.6382 330989.9114 102411.274 116436.1591 118149.8214
Aristoloin II 5510.495143 5784.160492 6658.269535 6260.717592 5641.885506 5619.610536 6250.46883 6200.298701 6018.177065 5683.121936 5977.980427 5983.556923 89476.67718 85400.64125 83871.17442 88481.30013 84937.23546 86816.86375 240062.4601 216401.2725 238633.9665 233241.4575 229616.4774 231278.3824
Arginylasparagylarginine 15364.79618 14553.90365 14456.89287 16352.29175 14341.83575 14373.95627 22750.43959 21470.34176 20625.46528 21548.70237 25332.97285 23334.14855 12421.42646 13144.9999 12294.92449 10508.45495 10049.52329 11292.41592 5429.754882 4353.242597 2756.366779 3866.166187 4037.788216 4245.673513
Arginyl-Histidine 11157.59335 12510.36772 12912.32823 13825.88616 11635.79586 12350.21941 5575.129511 5475.265497 5263.738705 5100.624822 6089.360076 5802.907566 118373.5195 107646.7826 108253.1536 121405.0172 110908.9302 111002.2751 84325.54128 71317.01685 80085.69378 75133.59665 74188.22103 76718.86107
Arginyl-Cysteine 10880.66266 11840.55396 11036.51411 10735.59646 11513.48287 10182.30126 9310.500855 8737.442394 8743.192183 10365.84375 11537.03872 9774.057138 15176.52323 15919.09588 14750.38924 15669.44047 13064.56136 15103.37456 8335.53638 7514.212476 7133.63566 6290.248794 7075.701844 8745.649019
Arg-Val-Ser-Leu-Asp 625.8337623 262.8124774 455.4792584 304.360576 557.8842612 507.9717737 634.1031609 605.7198222 971.6884958 474.5004799 896.6140083 782.7672668 514.211824 688.7453423 570.3242395 401.8671443 401.7949962 176.0636491 291.2683899 246.7230835 209.3450788 227.7048691 288.5626718 124.8613151
Arg-Val-Ile-Trp-Gly 1010.491966 1807.468772 1820.043792 2324.101787 1775.213467 1995.006125 1378.60797 2091.411693 3536.907183 397.9443137 2516.377084 1267.395345 7682.995537 8426.09802 7430.373167 7721.521352 8768.112957 7393.700405 17113.06475 15116.91538 16495.1231 15832.9603 15237.18899 16602.52614
Arg-Val-Glu 2251.247151 2358.914918 2225.59068 2525.214983 2335.147364 2600.014802 6003.847333 5365.963406 5783.25067 5599.848648 6262.210579 5224.060937 279.2335713 242.1206018 223.0344406 167.14583 193.0136829 205.3641874 296.5628008 235.8115848 244.3137559 70.9144795 143.2405947 297.7545042
Arg-Val-Arg 15769.49809 15869.37272 16750.44752 17574.94462 15301.26425 15783.99299 7685.669992 8810.692607 8447.115315 8982.024937 9764.781698 9002.363494 18588.52014 17971.34129 17782.44334 21501.07231 18244.21117 19304.01909 4326.28767 1724.065868 2057.711033 2142.761597 2046.463935 3908.985594
Arg-Tyr-Ala-Arg 3041.361656 1990.750125 2170.607903 2437.622252 2582.941568 2320.756638 1925.318409 2047.651642 1279.683489 2006.853994 1301.607156 2078.42944 16158.91563 14522.6815 14504.60324 16280.28209 12778.80157 13657.96222 14513.42376 13931.35008 15083.14199 18759.761 14904.76079 14819.65057
Arg-Trp-Tyr 1818.368628 1777.143862 38.75193434 2191.163203 1963.577119 2308.125872 2665.938517 2062.393524 1517.061779 2456.669872 2635.922367 1475.675303 18514.08155 20606.51563 17409.02215 22494.074 21143.54213 20889.3695 23970.22097 21620.58983 20807.88878 22169.0303 21216.42074 22001.6419
Arg-Thr-Trp 11339.58629 13284.92646 12301.50662 10652.77639 10395.35887 11489.48214 49851.25105 45410.72004 46554.4716 59741.97002 65172.34166 51276.92325 4839.411849 2514.038143 3263.9548 899.1729076 2722.303374 2842.888044 265.3102245 899.3683228 386.7624148 374.3191198 2087.331064 45.15236607
Arg-Thr-Lys-Arg 42433.27815 79713.46145 60650.09196 76304.77365 66948.77904 79769.92673 195325.1181 191386.4063 198964.097 188507.437 196013.409 193943.8133 197757.3853 176897.9837 110316.5639 183731.4193 149307.2768 98904.2 189483.5717 188305.9943 181235.2356 7196.970341 184063.3368 2119.486722
Arg-Ser-Tyr 429179.2073 447567.7942 449024.065 437429.055 457846.0431 434438.9457 581428.3856 566833.9653 831036.9242 572178.5145 570375.3221 593716.2641 605416.4175 566818.922 578637.1585 575536.2813 565857.8266 566916.7675 570494.7436 576848.7482 565365.0001 561389.5013 569509.114 573038.5752
Arg-Phe-Thr 401.2316749 147.2737619 228.8674429 107.2801247 168.7099398 84.66167233 162.5752348 903.6330527 318.983767 105.8764177 246.482699 215.6225397 5195.382226 6447.880603 2975.177399 4936.415013 5597.010391 6302.340628 8467.914237 7059.888652 7519.277092 10314.26159 9383.451526 10615.13107
Arg-Phe-Arg 356969.55 355816.9983 365120.3209 371140.8594 367717.8084 348244.7906 325711.6191 324682.5224 300696.1024 302053.6479 343343.1357 311393.8871 1052960.839 1109333.925 974315.2907 1068208.888 996196.9481 1011251.761 2635522.315 2538355.361 2744301.556 2579481.492 2597651.166 2599607.322
Arg-Leu-Val-Glu 21.76683535 37.80949134 10.22318904 296.0481462 41.49184039 102.0554979 184.4090854 48.70741257 115.9921912 384.3957971 23.56097785 28.65820623 3115.428951 3703.966649 2560.948602 2982.432217 3069.766875 3764.60996 7177.614746 6122.938717 7015.331632 6376.170625 7186.964186 7822.008363
Arg-Leu-Met 7030.946475 7699.542226 7519.79281 6023.073837 4090.352378 7226.450765 11870.68467 11727.17174 10850.02648 11451.42393 12978.06747 10963.5193 6805.1441 1837.881672 5984.765548 9027.46561 5310.64134 5545.386223 5099.428729 4753.040799 5590.482644 4789.838245 3911.675932 2896.595678
Arg-Leu-Lys-Trp 14618.85727 19059.19296 21407.36096 11440.01001 8356.539908 20784.47605 15096.85694 15516.16315 19030.8923 27112.48636 16602.29826 17162.50737 5001.427551 3265.836347 2822.787572 2401.07293 1582.220471 3974.460054 5145.622099 4059.036006 4892.274006 3419.151497 5218.117078 4258.405612
Arg-Leu-Ile 2477.664641 1922.608796 2230.9317 2137.376873 1870.579126 1630.565591 1610.735171 1232.78772 2019.24896 1152.784153 1347.221754 2058.768799 4521.165772 5755.659603 4464.042661 5869.588185 4730.876094 5434.246596 3533.770837 4047.75327 3602.58467 3944.605446 2596.066122 3495.322071
Arg-Ile-Val-Leu-Val 287.285957 196.1164304 983.91074 1455.269825 557.3614416 1567.788989 192.4170837 365.6437296 1025.179524 694.883701 214.7022373 321.7867331 64775.71194 21134.63004 11152.46205 9460.712497 8380.146974 6648.609262 102959.5829 22060.96522 22146.61506 25426.41123 10220.14645 34070.93741
Arg-Glu-Lys-Asp-Lys 865.9676035 921.4352524 1298.913193 1743.656509 1254.810603 1418.342067 2468.999688 2454.564898 2498.91307 1592.336269 2198.579022 1849.007586 12278.79143 9789.026926 8992.648824 10112.23508 12205.90844 10179.35026 62754.07942 57447.45773 61270.52681 66527.24274 56801.4913 61823.43483
Arg-Glu-Ala-Asp-Ile 4.128503968 2.841252657 0.119990328 1.781856491 1.139284026 2.726651638 1.111499235 0.284188304 1.02813205 0.628694064 3.07051017 1.500520707 0.479334826 6.358541146 7.807183581 12.89007839 1.607249831 9.386883335 1.153180434 1.010454358 0.472387049 0.656796359 0.138937017 0.458493332
Arg-Gln-Ala 1796.54048 6752.677661 2068.111124 6610.235777 3586.665792 5244.891316 380.1930913 1032.780001 613.4825549 1893.285557 2330.005961 642.0577484 44110.5743 80003.04604 40432.29824 42748.65294 38139.36581 37562.5865 35006.18796 31035.8388 37581.92749 19812.64262 33559.76041 36798.14108
Arg-Asp-Ile 40116.57322 40658.31886 40325.56799 40428.71275 41261.98566 44508.40774 37238.27824 38194.94087 55774.51013 39404.76633 40470.63478 39487.37642 40585.42648 38488.89826 39122.88099 38416.53675 39065.58035 37584.77275 40243.44458 39475.7268 39278.93248 39401.08492 39548.0102 38049.84236
Arg-Asn-Leu-Phe-Gly 3106.817422 3340.230137 3903.95867 4006.207473 2844.518035 3819.684218 3318.737385 2570.515167 3150.116954 3171.68524 3007.809698 3969.366284 3357.881457 3256.024034 2999.010714 3381.448881 3209.826283 2983.405893 3344.922837 3356.771889 1023.541587 2321.213125 3562.56234 1789.438444
Arg-Asn-Glu 1876.829813 6472.182955 6367.802809 7205.455765 4675.823344 3356.522795 1858.944967 5154.312522 3688.7049 2391.410147 5493.763815 2453.370429 38811.31465 33106.01167 34041.56804 34038.70761 33091.68102 32102.93536 55575.15244 48282.74473 54257.86601 55247.93556 52433.766 55340.59489
Arg-Arg-Phe 125.493521 497.150986 360.886666 225.5775123 533.6065662 281.8476651 164.590604 148.1806621 310.2772515 276.0454487 61.6334831 190.0479015 8571.231353 510.7015677 8911.059114 8701.1397 7848.841781 8552.396697 46036.43948 46753.99232 51499.65036 46517.76899 43488.85047 44264.7563
Arg-Arg-Lys-Ser-His 61.92796262 1055.907437 1673.05759 1521.99654 1856.358228 1207.937315 1148.801555 1001.576617 1156.301904 1228.726673 1497.049144 1439.016363 14664.24802 19636.76696 14614.42939 17126.91686 15521.57614 15381.53635 28385.47667 25851.83951 26159.46325 27695.81192 25538.86786 24841.29384
Arbutin 6-phosphate 469.6453484 460.8353018 1005.840182 341.8532772 577.1647612 422.8070464 623.7263341 294.0365349 315.1498795 516.7685416 455.6679197 713.3477153 5693.611268 6302.506878 5739.171489 6674.260712 7506.887043 6042.966348 7767.552232 6980.825154 7633.898038 7205.81026 7348.956823 7455.246106
Arachidonic acid-biotin 3554.084523 4147.804297 3479.442822 3700.87393 3809.145137 3945.206294 1708.134701 1824.571688 1686.000848 1870.425607 1905.584504 1740.292036 149.1183172 154.8577654 224.7857447 345.0744644 196.6060899 61.83880716 180.2978865 219.9594708 311.5429114 273.1844892 98.62871554 386.5580268
Aquifoliunine EII 46143.6631 46156.27244 46637.20056 48087.66849 46035.32516 46722.74716 51021.28831 51229.06137 49345.11578 50174.74299 53431.67545 51380.19195 177.9676743 330.4025894 476.6931225 887.9186485 433.8789054 41120.95625 3491.929321 2965.18841 2639.88522 2929.351394 3700.212039 2861.48689
App-chminaca 728.383192 480.5285843 758.5917338 1154.69628 943.8634036 685.7855875 990.803541 1383.651571 1870.860144 1106.834267 1006.606884 549.4706428 5483.538234 5193.644321 5484.627321 6153.566842 4735.570928 2573.224111 4669.143138 4835.431515 3564.672167 3772.84303 3531.806011 4786.722706
Apixaban 77112.00297 93673.1969 101132.1267 78903.28879 96754.4837 80136.56402 209072.9112 161744.119 190361.6324 139859.2793 244608.3174 174883.7943 34495.58584 29884.67488 20994.42916 31001.10179 23088.49172 25086.44914 25093.51151 23861.94285 23953.48027 24385.37898 22809.48797 27951.05859
Ansamitocinoside P-3 160.4162484 21.66464202 166.7496375 216.4593943 464.1965869 149.9083844 160.0378751 154.5347654 143.2404339 93.62313292 45.3931873 166.0734951 1139.210762 1467.275392 1760.003005 1609.650748 2199.250797 2120.835444 3049.508261 2978.27727 1385.010648 2680.783216 1815.718355 4316.961116
Ampiroxicam 67384.77521 101801.8176 107497.7875 119906.9999 103677.1452 102032.5683 49521.95843 29616.82555 47166.29118 48182.44616 55384.87826 48559.31551 13.16964886 53.45251276 33.75111536 160.6377558 21.54303894 64.09232613 1032.471877 1613.326058 2006.429844 1607.435882 2471.76142 23.31187093
Ametryn 96.24422353 115.9930847 215.6128832 281.3585254 271.8586199 505.594071 292.3587623 168.1151236 12.99921046 157.7422604 371.2315403 775.4844163 31148.8141 27876.91956 30663.41103 32443.12746 32244.92651 30372.39438 9289.107408 9523.124445 9361.987916 9959.788448 9592.09719 10520.97533
Ameltolide 3236.728485 3890.180557 2931.667015 4357.96778 4261.842171 28.04915065 2628.467365 1695.409422 1250.893517 2313.633131 2149.878391 2710.4962 168814.1084 130713.384 157048.7222 184546.7935 174425.5538 132647.8533 310572.5398 314222.1089 354665.0722 323248.7354 326150.831 314724.7563
Allidochlor 30795.9414 34392.21844 29214.66025 32675.37719 32119.77617 32019.19938 26620.88101 28635.91698 28285.78375 26073.20134 28133.9349 28186.75881 19802.75045 18090.6891 21107.98969 22498.11949 22336.84384 21244.16344 13438.58629 9719.349655 12737.98904 13495.54586 11514.64112 12226.19746
Albendazole-2-aminosulfone 45545.55116 42013.90074 41341.85467 76117.48583 45935.95502 54225.53188 77522.17484 142070.8086 133538.8158 114839.2428 147089.8979 80442.5558 382.8697692 62.90798203 8566.872495 70.09241455 227.4722285 126.650702 80.78863924 5846.15023 5876.607427 5694.269348 364.9538807 3421.543956
Albendazole oxide 2643.705886 2865.677385 3241.846453 3209.039693 2932.195135 3023.970749 356.2431311 369.5084358 143.2569881 291.4462216 485.1121254 460.0366428 4.898828042 217.7721384 169.0896965 131.3693993 170.8610513 328.7978332 295.1917786 14.11801494 171.1709925 188.8331016 178.7024707 172.3224167
Albanin H 61797.47761 56684.87581 55723.44056 59831.92887 28414.29295 58971.55471 56882.78371 18769.53398 49926.52726 54740.03848 57877.38782 57161.51593 8149.781279 7800.609377 6877.29703 7168.146698 8259.095415 8998.776856 13.75822269 4954.720317 5709.631465 4120.642863 5283.952876 3789.898054
Alatanin C 118156.7852 117327.0771 113124.4574 118473.9118 115207.1995 116992.0634 89151.084 93037.30321 88356.91422 89307.99116 95000.16874 90797.03348 3503.965745 2676.56837 1755.470801 1249.079311 2721.401438 4200.896285 17947.85914 2449.586964 18989.98524 18336.25222 2212.327082 2096.795141
Ala-Val-His-Val-Lys 138.5689928 106.296762 150.3345707 152.3075671 161.8718283 216.7287442 28.3893749 159.9250433 80.96218792 29.44090356 250.7735379 70.29765814 793.8490882 602.1670209 457.5964434 722.670524 358.6534861 1630.695084 531.0913556 1412.582096 1366.893386 1375.595018 551.9111646 740.7569353
Ala-Tyr-Ala-Glu-Ala 235.1545356 206.3420539 191.6760427 181.7055974 359.6945463 198.2444667 84.31065764 152.2541265 7.252627158 224.363137 126.6901573 156.1699995 9526.16026 8262.044387 8943.865655 7635.568634 6343.41342 7175.433789 1454.549688 1301.500499 1773.479977 1304.697495 1650.184177 347.7302479
Ala-Trp-Leu 32556.42307 36922.96093 40288.67314 40940.57785 35402.79032 36349.1015 80482.87757 77749.57397 77352.54804 80102.17273 93596.76103 80868.1769 13464.03042 11775.44343 11537.52863 13165.93664 11898.55909 10721.76385 7837.278538 6631.902442 8484.942283 7234.488164 6868.850263 7060.843811
Ala-Pro-Trp 1648.188985 994.6021279 453.2500249 1785.706462 628.2334739 1054.546688 354.1907907 639.1364829 703.2986979 945.5571002 1003.378439 865.4840323 3632.346022 3507.457673 2761.39367 2773.515226 2016.321816 3083.713158 15308.55289 14695.701 13990.78018 14148.36514 14142.48366 15287.34002
Ala-Pro-Glu 27358.87138 29429.73261 27528.06028 26961.12433 24845.61708 27473.54599 21751.21529 22731.48845 24828.47264 22854.63176 24921.19076 28774.34461 4495.682485 23.07059133 6791.439305 2687.369673 4330.878088 3557.335902 2548.98448 2373.980124 2812.934016 2290.799005 2384.123646 3420.323148
Ala-Pro-Asp 22120.7871 21876.78535 22096.00437 22512.32829 21519.74231 21243.42916 22231.33229 22132.16502 30288.30956 22060.75158 21945.04965 21753.06533 21414.19237 22714.32163 21395.21294 28565.86597 28842.34122 20686.21732 22317.69118 21852.91837 21966.27735 21596.34639 20243.92035 21587.17118
Ala-Met-Gly 58262.85981 60654.0267 73695.93704 56786.62948 63015.84033 65352.63458 105175.5324 48078.29808 89155.33744 86769.04137 99727.12625 36630.36277 43927.37862 43312.18557 43453.61772 42958.88067 42228.93248 42430.60103 33805.67451 31945.08724 33078.61983 32796.43048 32818.94132 33060.14428
Ala-Leu-Val-Lys-Ala 10848.9907 11403.74594 11831.33921 12001.16634 10484.49229 12143.10424 7099.731122 7250.648388 7093.3977 7918.408499 7506.52985 7132.060126 7435.820921 7156.010297 3212.194845 7010.06886 6251.086395 6678.875033 2912.541913 1307.362115 4839.556048 4837.245327 5364.817444 4161.388862
Ala-Leu-Ala-Pro-Lys 19802.69187 23170.94609 22737.19695 23149.78293 21654.26574 22293.88091 18481.13092 18240.56125 18184.62321 17718.48995 18909.55653 18612.53205 11885.35313 11258.51299 10515.54397 11003.46005 10625.97626 12339.305 8759.676425 8804.064784 11770.08662 9982.307788 8672.646105 8669.538396
Ala-Leu-Ala 4179.398488 2771.25294 3732.782925 3594.848754 3542.851527 2715.083825 15635.77492 16348.34288 15354.07805 14825.98485 20155.4225 14624.2793 25293.14876 25426.49078 21107.41835 27241.7703 24790.16404 23167.9554 22559.41384 18135.27582 20073.00272 21319.05088 19535.14173 20365.50463
Ala-Ile-Tyr 3751.597487 4056.568337 2891.242508 4080.044679 3720.112354 4105.093073 3486.701289 4146.117462 3809.06194 3445.382937 4514.01277 1560.234454 13470.68691 12891.2406 11969.46099 12790.21919 12439.05107 12458.15061 14136.82846 12694.95005 13671.27087 12131.43455 12082.11855 14317.81331
Ala-His-Phe-Asp 5565.732568 4259.724996 13723.06763 14898.08283 4644.295734 4988.333437 18678.31557 21660.45251 18062.66725 22338.06704 22417.08326 21242.18709 87120.06491 76636.03469 77658.27081 83911.63201 80536.81144 78380.58804 6025.074263 4770.873017 6365.178743 6136.050549 5869.716102 6008.252053
Ala-His-Leu-Asp 2573.436851 2421.636039 1811.204068 2816.14744 3778.377119 2694.860322 1761.815812 1916.562692 1712.289982 1622.999844 3363.546953 1156.075442 29104.28856 34350.30694 37497.45019 31627.5655 28575.51325 32441.9465 25058.01186 27967.70106 22242.47207 24465.44493 22038.50435 22629.90334
Ala-His-Ala 3262.36951 4234.38627 3959.479434 6571.388507 3042.347404 4243.974988 3201.470175 4032.97701 3114.773794 2636.779862 3712.028941 3361.426159 6253.148933 6694.0203 4979.226234 5064.110047 4949.762013 4505.053365 3572.936232 2289.907205 3451.428089 2829.453311 3288.234161 3585.703699
Ala-Glu-Lys-Ala 586.6969471 292.3945727 339.9420949 237.8329738 384.1160493 618.1079038 266.8340549 85.40890201 337.6162272 241.0332241 237.097552 380.4592559 700.2294488 1926.74835 1865.454368 2535.990174 1808.957969 2176.399967 4494.242477 5030.997281 4498.54618 4348.986646 4225.359077 4657.562812
Ala-Glu-Cys 238860.6657 250267.5831 242370.987 258907.7992 238923.6733 242114.1526 293410.9864 423584.1623 407861.2954 273465.5464 299331.9191 282969.3245 75107.6711 173155.7496 71679.01151 76134.0093 69873.18955 72638.75471 54396.96102 29126.10941 32395.65944 117598.1941 30057.70613 31879.58375
Ala-Cys-Gly 263243.2143 499275.084 274898.0892 273527.6243 261325.8048 268619.0854 273725.2304 281750.3701 285239.3206 276302.1374 294930.3922 280143.417 107835.4369 100922.3007 96507.99067 96878.23205 90221.1381 96968.81802 25543.18579 26850.60401 26800.14649 27669.90781 26173.8558 8258.154093
Ala-Asp-Phe-Asp 22868.88767 23529.95994 24197.93627 24352.08452 21928.24881 24167.38284 20961.30016 19548.32688 18534.70378 21356.78401 22842.34512 20179.48195 66.61016336 960.4056843 1033.527834 222.1323011 1114.995207 1130.910896 1851.550783 682.2160425 428.7569813 2126.519622 2322.569206 666.7590862
Ala-Asn-His-Asp 16494.03261 18504.28074 18091.83703 22751.23506 18660.20716 21502.91732 24667.1181 15801.03941 17423.49036 14827.59929 24002.21096 18353.38223 8639.489741 8627.393026 8753.129686 8132.98656 9572.740297 12192.53609 7465.919195 5821.23359 7523.801044 6450.618272 6204.418659 10877.25379
Ala-Asn-Asp 8111.762012 9888.177805 11265.32692 8441.854617 7008.203631 8193.623524 4299.735257 11675.6129 27269.48321 6884.306021 2659.881412 5736.267989 1830.892188 3747.237735 474.0083929 3560.54804 3532.746818 3207.783176 22508.215 21761.1258 21354.39984 21998.47824 20261.1742 19289.59848
Aerobactinate(3-) 6300.805034 6267.684412 6602.952166 6378.546588 5992.004463 6345.54093 16561.01826 14429.00794 13926.00202 13513.09083 15601.3178 12876.84991 1207.044968 1179.296205 3707.472479 2041.62014 2253.145028 2150.819292 97.17725193 146.1501294 316.0824624 175.5589925 2447.996877 2064.223225
Actarit 261799.3868 456118.1119 489986.3534 549485.4652 476945.3758 449371.4717 437742.4365 420687.3265 397059.0471 436467.2531 448572.2925 442459.0071 28394.75417 20.32446213 24660.27558 27782.99976 25904.99319 30377.05401 26525.95115 23325.49922 22506.45205 21954.26911 23800.93267 23487.1942
Acridinium NHS ester 2170.601542 1997.041856 3957.150375 1994.039589 1470.009626 2078.42845 1591.554553 1807.445189 2071.731439 1022.6441 1928.841618 1757.830555 17490.41697 19309.77565 13883.05834 17496.22961 16885.02754 21235.31996 10768.66192 9016.682982 7473.949778 11380.62675 4290.217783 8664.127832
Acetoxy-8-gingerol 44948.79658 46391.36365 54771.10052 52763.80191 45884.76421 39701.09492 614723.6094 571334.206 551685.7137 527323.3105 568441.9009 581670.933 153820.2173 193278.15 158586.2527 215404.7535 185340.1348 192873.6344 1595.06868 5574.264568 4397.863268 6155.098459 2954.965869 6563.012959
Aceclofenac 4214.056726 172.3143404 134.0849632 277.7275353 3452.020387 339.2869508 312.3021379 118.203143 157.1355308 278.9930127 258.0525536 73.36772431 51513.40654 55284.76125 61840.57301 61742.44364 63410.38019 65191.04718 67518.20441 71328.06572 73864.37536 64507.2312 65739.65889 66660.25331
Acacetin 7-diglucuronide 1010.588942 1332.892287 1286.821214 1272.735383 780.5859559 878.5734944 1103.417179 523.2554827 2002.441016 1980.277615 2312.040353 2061.923613 46835.42539 46568.3854 45576.78541 50110.08817 46551.98708 43660.13009 26535.86048 26722.63981 15732.05838 26025.91553 26771.97331 30521.48156
Abu-Ser-OH 20466.47793 25970.44629 21257.52446 28108.99562 24708.68318 20797.77253 14790.92606 14169.90504 15269.7853 1268.776413 545.6395631 15888.82371 67923.80233 4949.195751 67265.97025 60972.46037 69303.41761 69016.08557 14714.8325 19259.47622 6452.441395 16139.3326 9377.161699 11576.23005
Abu-Met-OH 143.2245174 401.3940356 292.0682546 245.8687842 124.5662522 74.40906245 146.1460348 159.2120783 391.2808058 146.873351 98.70520514 117.8287504 198.7705092 197.1203363 235.7900292 244.8629302 221.3054443 175.8840077 8756.857768 8310.182039 8357.513009 9405.703828 8786.139866 8145.730729
Abu-Ala-OH 14702.123 19497.51272 24199.75216 37608.58336 33323.72032 30736.43678 14304.24818 19005.3026 20870.05664 16301.606 12695.11346 19705.38323 704.5789333 31.9570786 798.3830095 1649.814624 53.66198617 35.92754334 40.71777982 714.6110259 646.6865181 84.78833246 412.110663 646.9376749
APMF-Glu 127038.1333 110647.1271 131074.7811 123630.0205 125743.8046 131476.3698 105436.127 103323.7003 121955.0606 108934.9011 119759.2608 121041.4872 166996.8365 153618.931 224912.6559 124474.5154 124945.8322 124133.3105 142074.023 123041.8017 205363.8787 139614.719 136702.2246 128982.0591
AGC 198281.5356 243428.3123 220535.6434 243302.6297 206079.1937 215946.1265 181876.6959 180233.5164 164274.2334 174029.6153 218554.411 180146.0527 71529.19808 88986.87803 64384.86742 72703.88398 62989.8003 63122.44301 31007.11427 27349.72555 32947.5597 31561.50559 29311.38712 34538.46552
ADP-D-ribose 5204.601811 6532.619176 9167.815003 10133.91832 6468.696081 8992.255121 5506.327441 3754.118407 5870.199574 4769.789061 4822.176733 2877.85177 90606.03203 99814.09572 80798.57622 82075.22225 84403.265 82288.18449 127629.7863 129694.029 136749.3719 144270.5943 134466.2816 136502.8865
AAQLGFK/2_0 240.8314332 180.2086449 250.7711266 171.4057508 185.827006 338.271836 139.8114753 80.72429951 87.71683915 52.53446093 96.36798115 113.6607407 651.1450605 1469.242818 1136.400234 1301.779858 676.7433488 1051.547339 3846.893655 3673.870144 4239.357527 4027.597926 3465.287009 4431.495183
9-Oxooctadeca-10,12,15-trienoic acid 2070.520282 2128.238419 2525.567128 1443.974994 3405.982255 2276.753881 939.0833959 2266.976581 2640.633618 1321.269241 2816.633115 1866.641138 37372.77403 37944.2268 35100.22977 36081.8135 35593.27998 35445.58322 41803.9398 39012.77371 43143.82477 38588.27123 38878.9256 41058.70624
9-Hydroxyphenanthrene 18480.43304 8581.459113 4874.5393 18973.80436 9018.86118 17116.52009 18089.0372 21321.59199 19578.30844 21007.57442 21421.38364 20297.80572 13126.93881 47666.78784 35821.56373 6172.365615 48474.03859 43388.58157 5994.06386 12554.09812 10588.21713 10444.26134 8249.351803 13928.91209
9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione 16682.37493 18298.75457 20587.93532 20556.24258 19469.12386 18435.71202 37597.45325 45486.60306 37765.21879 39982.2188 43525.08737 41046.35755 850.0655373 91.86001116 103.8424283 231.0767974 900.7230937 201.2179783 90.14871645 39.93929673 90.90955111 70.36930014 144.0332298 180.1515552
9-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-10,17-dihydroxy-6,6,19-trimethyl-4,7-dioxa-19-azapentacyclo[9.8.0.0(2),.0(3),.0(1)(3),(1)]nonadeca-1(11),2(8),9,13(18),14,16-hexaen-12-one 1324935.256 1363384.416 1321179.876 1335766.33 1287924.403 1318378.093 1266752.667 1282251.75 1273416.699 1244618.181 1333320.495 1185816.454 413466.1697 395263.878 425571.1641 392114.2739 429610.0748 458050.8831 200392.756 216154.1032 201549.9692 225675.19 170112.0802 176130.9803
9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium 7641.238708 9217.710607 8608.109388 7575.154235 7083.529562 7159.474604 8295.661062 9011.693969 2624.657315 6010.932467 5085.715224 5132.349246 165.0374785 317.3288032 411.2211395 197.1021122 321.6310987 609.6498413 247.5561413 36.63951734 223.3417798 300.9222464 198.3299605 157.7098569
9,10-Epoxy-18-hydroxy-octadecanoic acid 239.4298303 689.1531494 246.2563856 127.3968683 262.4313436 414.303346 546.7131958 496.8860967 578.0333833 313.8382853 1507.529326 371.0955374 7700.569181 5144.003689 5589.80921 2619.940547 7302.678335 6723.71745 5478.678329 9534.103617 8878.708976 9716.842415 7829.793483 9445.748591
9,10-Dihydroxystearic acid 5373.953682 5592.083983 4968.560952 5414.869353 3738.291876 4622.703759 8932.183899 8201.179804 8320.179857 7432.434117 8020.403447 8904.161396 10242.43638 8235.838973 5032.257558 8725.703672 8638.038883 10348.13337 9652.759419 9366.6501 11103.57112 10667.25045 9088.304497 11732.80995
8-iso Prostaglandin F2d4 56671.18632 56340.08253 59649.74127 59505.31349 56187.43927 51274.51113 41889.5739 44695.32153 44082.83083 41031.08686 44591.52055 43212.84496 31486.92963 30991.5725 27888.6252 30810.19318 29387.7331 29378.19833 26288.53904 26413.49767 28601.83709 27367.42023 26123.32863 27138.64357
8-[5-(5,7-Dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 7479.719738 12983.164 7929.647514 7227.521679 7973.538725 7762.377014 15810.56544 15727.56229 14807.17005 13855.01422 14300.52321 14020.75346 776.1331962 1226.468393 13.10924496 118.407538 30.9759008 1200.912936 362.0956959 1110.922804 1118.40549 1105.030918 547.2114837 1010.171751
8-[5-(5,7-Dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one 43694.81592 44314.75099 26987.00586 44526.7254 43327.16515 41768.84635 50225.24383 47092.83681 45120.93348 46301.45274 43668.32241 43802.07695 80593.98711 80530.08113 80190.15126 80310.58135 82045.65418 77813.99038 83620.11828 84812.68488 84379.29752 84371.91422 86363.32286 83481.04336
8-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 37110.09556 36995.71663 27377.8726 29910.52265 30133.36953 27083.13325 81473.08847 89405.45019 73407.77019 66998.72883 71745.91922 65442.11713 263.246999 174.2828257 3434.160155 474.6773122 3526.064608 107.1919837 56.00209095 1473.761905 1127.832986 15.64000791 105.4103668 40.86612167
8-[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 26688.10505 27888.62655 26665.30749 28403.98621 27348.81016 27199.60096 169475.7357 187660.4312 165379.4219 176253.4574 181312.7906 194939.487 2823.590161 1304.466423 1207.498125 898.6563667 815.5089968 747.8004921 1388.116582 3215.725806 449.9814224 1382.497928 1168.223473 2494.444865
8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol 4144.235164 4360.578106 4119.044602 4478.185819 3256.749669 4229.07298 8315.610085 8366.575538 7517.537299 7664.642773 8427.051696 8081.469709 10310.68912 9741.808089 9388.049667 9542.767226 8747.641122 9799.87472 10796.96834 8792.804864 10048.82478 6058.02319 10281.16927 9869.747921
8-Methylthiooctyl-desulfoglucosinolate 8104.590296 7988.389228 9184.578481 9120.736596 7243.925964 7592.722389 819.8100591 4221.255658 3849.671881 3581.771925 3473.073077 4192.596506 1153.140264 4908.939617 1557.896144 3880.559226 3516.017605 2933.3697 3834.82254 949.4508186 6321.379606 4296.415491 4576.274684 5939.329742
8-C-Glucosylnaringenin 298386.5498 187793.3309 57641.18458 177991.0321 167288.0789 226510.4919 175198.5971 161125.5095 140503.5481 96355.28764 163776.9281 173500.5011 10842.21952 14865.03004 10333.15969 51.46740078 14.15343581 12963.57967 4511.155972 4844.143593 4838.640559 4414.862622 3834.68613 4709.577127
8,12-bis(2-carboxyethyl)-19-formyl-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ab-1,15(21H)-dione 12287.58155 18921.57183 16998.9939 15128.32242 10333.01136 24047.71694 24823.89523 13652.03818 20005.41969 19651.88724 25818.0781 21896.39338 15629.45404 14940.14368 11765.29008 12613.24774 12051.27063 12422.45242 2241.823361 1783.164238 999.8147272 516.1886156 1241.812808 2548.772534
7-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyphenyl}-11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 922.7142967 810.0344593 1636.691368 1303.093625 4045.911951 2454.264095 22396.90166 26934.45597 15042.84463 26981.87914 18427.76606 13393.98087 248211.8863 187593.1186 237544.8665 192282.3174 205210.7641 202376.9832 41404.31024 38307.1174 19385.88639 23515.98929 27322.23087 22108.20099
7-chloro-2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-6-methoxy-4H-chromen-4-one 20821.5825 23261.08361 15686.19842 22232.44482 16721.05787 17604.03975 8651.2054 11446.51978 8770.777715 8680.26498 6767.731043 11302.44113 766.6919466 148.1718596 55.44505497 628.9523748 600.9727181 511.9033522 47.93395671 27.6542752 475.9454438 991.9752308 389.6953607 565.5370276
7-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5,7-dioxoheptanoate 23826.78072 32521.56311 22535.12398 25877.0158 23623.37942 29356.83747 32085.41408 35512.38836 36483.04879 38102.12432 46634.09864 49836.39901 14090.98302 13146.94695 12062.45037 13505.4598 11585.27161 13920.48806 3320.412331 2070.388047 3142.160348 3239.812635 3082.584635 3588.81462
7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-oxo-1H-isochromene-3-carboxylic acid 246.3271262 210.8392054 227.0590367 392.749425 101.6927938 438.6488581 588.506051 64.70663156 125.1496892 163.2948883 267.8839321 174.440851 4924.540734 665.2595412 1164.59066 2324.352998 3365.472561 2671.586884 975.4162756 3977.895457 3590.421478 275.6951127 3206.699475 1854.346341
7-[(2R)-3-hydroxy-2-(3-hydroxy-5-methylnon-1-enyl)-5-oxocyclopentyl]-3-methoxyheptanoic acid 227158.4397 240063.0349 215656.9873 290133.7295 194379.8423 204156.4838 208539.9565 196345.0883 218663.2715 184402.86 203108.7585 236150.5791 201328.0833 193879.3994 190376.4221 203546.7837 256570.268 230843.6429 239869.5399 173370.8931 217662.8579 189428.1185 174894.897 258089.1394
7-Oxosteroid 10769.62061 9203.571582 9344.854578 9084.090255 10320.62374 9373.388446 9591.928159 8905.11403 9476.428229 9191.130618 8489.646308 9115.180456 8590.617744 9149.5115 9545.16415 8688.746427 9437.543678 8647.084165 11228.68572 10851.98065 11784.93685 11338.97585 11185.75754 10315.76033
7-O-Acetylbaccatin III 2642.589391 735.8825024 278.5789167 108.1493726 413.4702032 454.0895954 568.1349025 2669.393317 548.0243315 240.4727018 629.774423 612.0002233 71598.79203 68822.5323 66118.42318 74061.65056 65910.57175 67814.7371 28170.09101 24057.70113 30661.37715 27607.85202 28012.01024 29247.63976
7-Nitroindazole 73799.80167 83058.66069 83516.41392 83174.33776 82075.36018 74175.29039 25778.65548 28287.60206 25585.40342 25145.86868 29743.48199 25359.28964 14044.87094 12276.12307 9492.471375 11249.77253 9104.783397 9389.418026 3019.092513 848.2020796 93.74924813 65.31098811 889.6050051 1349.445557
7-Hydroxychlorpromazine 4363.509454 4112.162798 10904.19024 6933.799304 6449.095134 5560.842475 2441.52385 856.0167163 1642.373656 2277.08389 2530.548724 1525.368138 5067.536334 4650.186451 10025.53635 6976.366828 7581.72937 6841.124708 5397.291696 6105.444432 5746.71347 6376.507682 6040.752538 5012.891941
7-Hydroxy-8-O-methylaloin B 50028.92227 41685.25626 50549.90112 40366.93347 45457.10097 44985.5988 39116.49765 20743.29829 51719.2037 44850.94655 18429.77919 7441.581791 5688.895176 2323.945955 3292.261778 440.6264493 5627.47123 1308.37879 27331.84862 24117.28891 23835.81619 26268.19597 24011.71605 28725.0843
7-Formyldehydrothalicsimidine 18534.18201 21263.80724 25648.94174 23611.74413 24227.95457 19849.81049 45354.4579 57492.68257 45532.28183 52697.52508 58863.81624 58997.76211 42397.77756 41804.00623 41940.51355 41463.0038 40758.47323 40953.11946 32628.52264 30832.72313 31926.78483 31654.42164 31676.14862 53.65652264
7-Ethyl-10-(4-amino-1-piperidino)carbonyloxycamptothecin 31264.84028 27542.46474 18431.48394 29382.15304 33654.62939 30908.30094 5465.414739 8456.731571 7316.179589 6820.728459 5401.892136 10857.95475 310095.4739 282713.703 267790.3206 303528.9166 417292.794 310666.2499 75386.60772 65542.5012 70685.90328 68573.78392 73715.52681 78008.14034
7-Ethoxyresorufin 4265.283991 8041.439287 8454.283946 9798.749504 8342.024886 8269.067616 7346.152933 7324.626611 6790.865181 7421.957539 7940.692187 7811.590815 1710.161147 816.8100142 1406.651928 1469.323231 9.726802003 824.3186939 601.221103 422.223112 441.0443786 703.870873 447.4439672 197.9712898
7-Ethoxycoumarin 2852.82998 6588.937071 6778.83989 4333.1803 5846.41781 6056.269257 11572.90198 13444.70374 5270.892772 6922.227676 13402.56259 12620.99649 27235.36794 25329.6984 26588.87714 26961.24408 25416.93351 25760.50272 11600.28518 10642.3006 11012.77082 10686.56296 11427.07134 11608.18843
7-Epi-cylindrospermopsin 49828.16195 50880.34696 52806.38691 46016.11728 53739.6235 47292.1164 77857.77371 90487.77118 78001.71325 77201.45665 86019.30292 81982.74247 1117.434381 1495.262861 960.3103635 2747.807927 1473.668579 582.8650884 536.9288327 1024.941215 70.20875908 2313.832398 294.9205965 1325.778089
7-Deoxyloganetic acid 5279.744151 5194.612826 5394.361501 5357.947846 5473.787495 5254.572547 327.1260505 1956.416913 1018.40215 892.9015615 1066.741335 175.9327341 233.9724733 175.3231505 353.7235074 225.279966 178.8292268 98.73650912 136.5079904 104.5702174 182.9442411 161.9856769 102.0096181 99.59262382
7-Amino-9alpha-methoxymitosane 27553.82747 1617.452051 1148.393663 801.3940874 903.1892386 28874.58747 4359.580926 5876.743463 47586.44019 1015.119963 7123.919123 47313.44047 6359.786945 6209.969137 1654.702333 3353.711744 7527.032432 5280.424853 64938.70567 2600.950057 713.9944936 6785.097494 2014.737406 5917.878855
7-(6-Oct-1-enyl-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl)hept-5-enoic acid 4545.347405 5450.381441 13.6958851 4960.207704 4095.393087 4462.914843 84.91459257 6641.556905 5818.858565 5096.215025 4804.162525 4540.218838 64546.58331 59298.90338 62121.47865 62854.76294 58865.36584 62561.32677 124990.4264 124251.8892 127002.6886 122246.4608 123849.6513 126624.2125
7-(3,4-dihydroxy-5-methoxyphenyl)-6,11-dihydroxy-3-(4-hydroxyphenyl)-2lambda8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 5442.850249 6698.205816 6699.24503 6516.950097 6179.27792 6323.519531 2144.262204 1583.882144 2417.687896 1950.157364 1822.413408 1821.254483 90.06903626 115.5894009 634.1612246 870.2822456 902.2145454 726.5529118 243.3122506 113.5876733 25.01929945 64.49398379 56.35592952 19.45940353
7,8-dimethoxy-2-(2-methoxyphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 8797.022046 8521.505285 9317.751154 8682.611826 8224.704352 8217.013244 9675.451143 11241.08176 9242.085557 9697.187387 12773.92948 9939.567419 243.1960739 416.1020686 414.7731426 707.8349855 189.8957892 694.0584278 777.4073357 17.62515435 79.31297462 163.7428004 294.5092829 1605.725297
7,8-dihydro-D-neopterin 2',3'-cyclic phosphate 6855.009725 4313.905851 4322.430841 4264.651018 3848.640816 4096.051465 8677.357467 4727.717035 4699.648448 4714.659263 4366.037371 4473.261835 7744.452759 12740.33188 8537.337114 7618.020664 7164.814935 6734.591973 8092.772747 7781.814628 7466.515096 7955.098305 7968.408134 7840.317635
7,8-Dihydromonapterin 3-triphosphate 77962.32293 83961.92421 88701.74215 94812.64595 95860.30452 102637.791 146842.2934 161568.3439 191358.8006 186321.0556 202226.9262 206464.6731 97.36230392 17295.07309 206.9682019 13376.04038 13690.86357 9986.931725 5397.180981 6068.094112 4524.0778 68.79138497 5201.48768 6132.983209
7,3',4'-Trihydroxyethylquercetin 2513.021855 3586.367922 3058.771967 3208.653639 2086.947185 3741.030941 2049.206515 5203.36747 3944.062345 5456.765397 5324.376746 3497.228336 123824.1582 129058.8005 122921.0233 133626.505 135822.1706 130078.2722 89612.39036 90057.50453 94397.89033 93034.92675 89401.01931 94472.99153
7,2,2'-Trihydroxy-4',5'-methylenedioxyisoflav-3-ene 242000.604 246941.0559 274855.9375 254622.8007 237539.2067 262063.9303 266498.9792 259158.8832 236064.6776 246988.8874 285454.3016 262119.6698 136486.671 130059.6385 131156.7037 131715.7101 121767.7211 128361.1269 25187.29151 27055.57397 27876.67295 26239.8849 28202.33314 33647.22808
7,2'-Dihydroxy-4'-methoxyisoflavanol 164.0072908 313.6275203 13.56953513 133.2123976 30.38799823 305.0308017 186.4929238 114.7833994 11.31288468 45.3365539 127.2868115 17.67873981 3158.761615 2594.013169 3230.540669 3274.523465 2462.497176 3094.535724 3601.068899 3587.286215 2623.806367 3001.595877 3151.581285 2639.287776
7,2'-Dihydroxy-4',5'-methylenedioxyisoflavan 9498.432856 9663.35537 8681.588124 7357.856554 5288.487835 4419.906074 4881.608859 3128.612627 2441.666167 2687.263689 5211.841814 3655.856895 598.8358868 1755.202079 947.1256691 1200.352136 72.02960167 1000.930568 852.7745792 481.9474104 425.5415127 490.88234 412.687803 364.8456671
7(1)-Hydroxychlorophyllide a 3438.213903 4161.48595 4315.073386 4129.887971 3836.587983 3842.445012 1222.724397 1143.549005 1301.155666 1300.145219 894.6184442 889.7960224 177.8548463 19.62007523 215.0890393 216.2069383 227.9542928 260.0615343 309.1195866 126.3758688 120.9037158 146.5180638 232.1264477 65.78793557
7',8'-Dihydro-8'-hydroxyreticulataxanthin 2346.439483 923.0198599 346.1506419 1116.350445 1256.610427 1115.900755 3305.630402 2000.787691 3920.530909 4469.644721 2843.720549 2117.266238 4503.713663 4590.702269 4596.839547 3262.279613 5285.111687 5372.667414 6774.443935 5960.388446 6259.576294 4399.728526 5287.297034 1789.050573
6beta-Chloro-4aalpha,5alpha,7alpha-trihydroxy-7-methyl-1,4a,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-1alpha-yl beta-D-glucopyranoside 1567.865897 2068.666919 1641.303724 1608.100008 1414.577539 1577.339856 625.0616678 310.0186725 312.6747982 595.8662091 856.81168 861.2724771 214.4422473 261.5396644 239.0339058 18.95959602 182.1655404 307.5377523 3.125202056 29.9157282 91.78260717 78.90341891 71.49989586 21.27746114
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 10965.07475 11488.12664 13526.68678 15014.33981 16064.6086 13598.17034 10876.3691 9656.799978 10652.82865 12376.56756 20576.38821 16617.94509 1892.818461 3939.156782 3542.024171 3058.102953 914.5967807 1422.327382 5786.820327 6801.699727 9401.845976 6288.355392 6159.997635 7391.908807
6-{[4-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-12-yl)-6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 797.6591393 764.4918481 1198.738738 672.5900226 304.8131262 1018.999553 870.175197 393.3501861 1428.517619 916.8373924 1023.218238 1344.620236 1938.649409 1802.46725 935.5275567 2377.10413 2785.789483 2163.786972 4973.901125 4606.758569 4838.073698 4595.004487 4928.478268 2525.310132
6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 256.7870059 270.2535887 224.7803617 160.2113768 230.9220155 235.5161563 253.0063197 175.8755415 187.8909739 285.4607903 80.30807042 194.7922032 1352.8405 1434.110643 2243.072839 1665.898023 1211.113209 957.6650578 3471.480985 3806.654668 10244.33707 9820.12345 3095.222727 2441.945076
6-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 8014.633418 12720.76959 8680.556812 10161.45465 8452.547957 9636.575495 79239.45201 87759.67149 58532.27734 59149.83942 65059.1715 66203.5988 15.36310147 28.77224016 142.0417462 3306.273104 2643.210474 2585.207429 1248.852217 126.9361063 46.15858376 774.074147 1076.226394 242.1342853
6-{[2-(2,4-dihydroxyphenyl)-3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 3189.300116 3498.61888 3305.628719 3327.360705 3462.444811 3192.028844 1179.240153 697.7472864 1136.183074 882.9243615 1163.663618 1339.180533 24.52687989 118.7387358 54.53740885 140.3560414 83.63151843 32.37838518 19.63928097 32.62438068 89.94347743 4.577935457 65.90741406 29.19106559
6-{[2-(2,4-dihydroxyphenyl)-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4-oxo-4H,8H-pyrano[2,3-f]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 34840.95903 36315.43158 34617.65763 36599.53367 34696.94627 35851.16736 75531.12199 76584.06937 69186.73533 75003.00065 85059.79849 84349.58959 13522.60628 9861.821218 10072.2625 10718.6903 8804.656812 10973.60367 5158.755714 5726.873809 6230.099761 16102.50558 4823.396112 6399.508347
6-{[2-(1,2-dihydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 355.6843449 467.3287091 440.4155691 226.7037731 375.1113227 773.0260563 172.0632869 265.8710072 314.5425052 1763.296628 174.4301825 170.5528206 220.4229228 153.9121696 230.8375999 423.5455991 2431.672367 2045.264735 471.9465639 286.8544682 328.9207354 136.8930787 630.3600593 191.6495743
6-{[2,2-dimethyl-6-(3-oxo-3-phenylprop-1-en-1-yl)-2H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 46113.63433 64970.58832 44610.07661 51210.66343 39998.76464 64876.95295 73231.61463 71961.61916 83033.27232 99251.32407 86773.87051 112013.6685 39.3250578 48.28228769 6089.07893 11564.24292 7167.123645 7730.126827 3569.179631 2916.253202 27.43489178 152.4380423 3068.43527 87.14025083
6-{[(16S)-5,7-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 222.6644425 9.737027784 287.3784149 195.6272179 10.73376434 253.5618774 248.0268831 162.4252181 179.427185 237.7983245 252.772254 213.8098391 2143.432388 2898.557938 1988.208196 2524.032707 2716.28704 2578.431105 561.800108 972.7145462 790.893127 836.8948562 1142.154711 351.9941849
6-{5-carboxy-2-hydroxy-3-[2,4,5-trihydroxy-3-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 28533.44898 31707.99636 28802.73571 32109.01253 30709.55967 29812.22345 45313.68918 48776.25873 40351.11493 38115.14929 38513.70714 38648.8071 3542.379502 4288.575622 3814.614524 4116.255624 3930.887176 3546.632415 2812.044957 1720.165032 18.46008847 2501.311676 2432.155779 2254.923222
6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 61.00753071 9.577934978 109.6527861 70.16933165 56.84328654 295.5551145 30.29567778 295.9396735 249.854738 17.07385174 255.2862719 24.98618423 4511.210924 6153.819077 4184.823483 5791.476239 5667.417537 5233.293636 1955.483276 1890.316376 1870.743989 2410.748922 2824.072443 3045.950886
6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 119.244426 106.5898641 54.66404129 40.22635782 93.58174155 158.3765118 162.001579 214.0220924 196.0797625 44.09436524 191.5864081 185.006135 393.8022141 389.1122687 682.7951505 731.0392828 370.5490237 734.7133598 2844.936682 2574.70034 2888.706364 2888.762702 2324.088816 2592.304168
6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 5884.02093 798.2489579 6300.730771 3979.587042 4729.46409 5813.815597 8751.534302 8396.34237 9836.955766 9117.319475 8473.807059 9787.074891
6-{4-[12-(3,4-dihydroxyphenyl)-8,13-dihydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0(2),]tetradeca-1(10),2(7),8-trien-6-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 10949.83656 18040.79464 20253.86534 14726.53219 13283.76642 16425.6694 27827.42933 25085.87901 23539.88606 26642.30631 27081.43899 19489.97467 2095.431846 9002.105747 958.9039573 3387.024008 5634.084365 1527.698158 2889.152656 1674.75187 1641.854545 1092.793688 1414.976156 2874.917327
6-{3,5-dihydroxy-4-methoxy-2-[3-(3-methoxyphenyl)-2-oxopropanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 69032.42202 69051.28601 69770.77013 71940.71737 68870.34494 69898.75063 76329.5081 76640.34337 73821.89944 75063.04875 79935.52573 76866.43963 76567.13303 78108.6101 72696.8738 73072.13531 79196.46576 73303.60308 7757.975139 46315.79718 8162.882034 47550.12284 8400.125973 47932.47004
6-{3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoyl]-6-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 2173.121372 2740.648483 3835.497978 3121.864387 1392.925498 3148.281748 6984.474291 8324.501737 6099.28953 3786.441638 7323.763937 7105.935648 20.18069703 16.23728411 151.4704309 192.7596185 322.5599574 206.4459137 585.0630291 328.110404 167.939482 236.6019037 1220.792111 229.169489
6-{2-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 350194.3839 352746.7487 474177.26 361707.3545 450555.5332 344364.9186 504852.1385 480781.8304 415916.7119 507252.6269 591799.5387 574596.1206 5887.414014 9820.035283 764.5384673 5244.284769 6355.766536 21983.95929 7809.708067 6084.940945 1613.133309 1755.057007 4314.807701 10155.0206
6-{2-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-hydroxy-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 18914.81073 17033.40116 17118.01236 18967.36005 16481.96813 15886.52259 22853.51394 26236.33866 26190.42523 24041.6723 30364.84021 20977.24296 258.16326 119.8602282 1306.026111 578.7557116 1365.987365 1528.563289 876.4849062 698.0382764 1190.058519 198.232629 1786.433274 1323.468321
6-{2,6-dihydroxy-4-[({6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0,.0(1),(1)]tricosa-4,6,8,10,12,14-hexaen-21-yl}oxy)carbonyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 132158.8469 154884.8607 133504.0197 133255.0872 129320.4507 134067.2096 210871.1085 213322.5845 226263.0573 199002.7051 235284.0662 234522.6703 126.126328 86.7354586 4982.657451 204.1497494 7437.512639 34.46698234 6565.01594 139.7619779 116.6577724 389.4093179 155.1007425 120.4454412
6-deoxy-6-sulfo-D-fructofuranose 1-phosphate 41302.18999 44428.90269 47501.90488 51216.17177 38094.29115 44861.12094 27713.86713 19439.47175 24517.30701 39066.11025 21633.51982 16571.43898 1910.050801 3506.473136 3441.729151 3965.610476 1612.938866 1857.0946 14454.58394 894.3540838 16125.71673 708.6634569 3786.617104 16570.11897
6-[hydroxy-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxybenzaldehyde 4563.400047 7491.58402 4746.711896 4859.655057 8899.982204 7521.746019 27680.80615 25535.13616 6024.292056 22169.23825 19474.12866 24284.76253 39282.84401 40695.62752 39612.8681 45693.40621 39061.34073 46828.77998 17956.50273 41307.00284 17682.36214 17446.33251 16924.43267 19469.51643
6-[[10-Butanoyl-3-hydroxy-6-(2-hydroxypropyl)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 1109.68872 733.5641252 398.3722936 1425.43033 836.9054063 621.7310784 1183.067168 892.3581069 1786.88852 1558.894914 1758.249021 932.8353091 14862.88797 15198.96784 13492.38285 14324.90023 13633.81006 14042.42698 21741.56231 24397.04434 34147.4138 23405.57718 22516.19196 26414.25635
6-[4-[3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-6-[(E)-4-hydroxy-3-methylbut-2-enyl]-4-oxochromen-2-yl]-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 8677.202543 9446.027066 8407.802414 15003.35979 9147.842452 8472.172794 2054.45785 2538.088583 2047.533221 2811.860314 1851.863171 2078.918818 687.0805754 893.4737949 649.2994252 66.39023996 108.5514949 596.7551538 721.9959776 743.3797535 233.3442958 198.480771 593.6284627 273.6344197
6-[4-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 528.7248387 479.1606459 1151.404104 631.6735033 887.9638188 385.2691297 1288.376403 1941.554681 1324.597536 1253.684738 1509.214437 386.5045756 834.3783088 276.2062338 521.6417682 1189.252133 342.033501 518.6041417 243.0241822 324.6190569 420.6324913 557.5618417 208.7410103 674.4599632
6-[4-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 54854.87087 43736.04508 47981.79219 53346.25659 50803.14809 46470.47648 46446.48225 47959.72654 42954.42644 48987.19801 47058.76655 48684.04322 47568.1366 59341.17096 50945.04663 56383.15047 52225.06122 45431.55524 31298.22309 28263.62141 29425.09845 29897.48334 36591.66063 29992.66207
6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 71.01714467 985.928004 419.3819709 430.404628 581.3124278 398.3249506 312.4591396 526.6589538 126.7000702 394.8451955 447.3464061 282.3100669 8848.239911 3858.708419 8266.978992 8219.907817 10808.87589 8237.615988 16106.6661 14578.59315 15943.9807 15276.88929 15630.90187 16221.85656
6-[2-[[5-[4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxymethyl]-6-hydroxy-4-methylphenoxy]-3-(1-hydroxy-3-methylbutyl)-2-methoxybenzoic acid 8555.093569 8167.269163 9429.763517 8449.619927 6702.690301 8111.198118 9000.642913 12576.894 6867.772236 10414.24013 10367.17023 10815.82686 59.58545656 673.0590296 387.7324298 290.9852063 176.3277718 638.5523278 187.8308855 152.377705 554.2124122 186.3228675 101.8362182 206.3133442
6-[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 4552.966073 3172.215474 3309.945366 247.6519169 3661.725719 43.69439422 3774.4557 480.7877284 3155.672875 79.00963156 143.3544973 330.5554779 101757.154 110767.7109 106798.7002 99426.50957 102590.9479 98866.22427 144083.6029 141435.0783 148740.523 141860.6355 150269.3491 150643.7435
6-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 839.4018623 481.8873516 467.2415519 421.3730514 312.0873615 356.3097472 59.53433446 60.80438124 22.43688785 71.8104882 48.20642366 70.3325064 59.01597874 38.57963763 19.90955565 3.537808084 6.124832182 3.714685917 0.663337821 17.92539311 19.13237579 16.12104049 8.408320532 15.80892341
6-Thioxanthine 5'-monophosphate 35568.70765 26532.82354 25596.76537 25831.81207 26619.69709 32129.56876 27418.2759 19689.90495 18201.43037 19115.51249 19522.73674 25411.43585 99.34935051 2696.500922 1898.22622 1286.182515 2089.765866 2187.050705 1717.74477 1621.666347 98.35545341 1234.834027 1763.387935 1520.594733
6-O-alpha-L-(3''-O-Feruloyl)rhamnopyranosylcatalpol 274044.1623 315691.899 291326.8466 332094.4975 288636.6225 287748.4239 266047.8108 232038.3429 199636.5074 236463.8615 261020.4443 236979.3977 2656.958564 2331.743582 8732.295901 10252.22197 1764.275862 5072.251128 23945.66161 24246.38648 11872.42869 8246.709481 23013.12685 12333.95069
6-Mercaptopurine ribonucleoside triphosphate 481.896853 488.4006827 298.5624987 537.57731 365.5907524 255.0867854 1108.800075 536.0167756 413.9976956 729.5936652 463.5679903 505.3293865 11236.6411 7988.516811 10489.64996 10208.03253 7170.483594 8038.573412 8454.933755 8267.456595 8619.229266 8531.45583 9116.717462 5215.262242
6-Isopropoxy-9-oxoxanthene-2-carboxylic acid 3946.951151 3415.708715 3378.174541 4002.141533 4055.689125 3095.216317 4863.106696 5430.576121 6104.839931 6403.123511 8083.397216 8209.567902 30857.45917 25673.21992 60675.42199 28630.59345 27007.31704 27276.49811 4503.724263 5135.820006 3130.977407 2517.562041 5449.466006 5246.61251
6-Hydroxymelatoninsulfate 2277.654889 1495.96451 2044.642099 1342.581476 2334.738346 2117.881146 231.7454084 773.5241002 846.7025637 568.9946308 337.1844798 483.5942798 3666.558307 3822.308104 1505.114801 682.8827091 781.0889535 382.316137 2826.867882 3073.047605 2734.32817 2832.367362 3311.902216 2773.17659
6-Hydroxykaempferol 7-glucoside 28139.67897 22990.88414 27550.48408 14204.69787 22409.3353 24578.71052 28016.61605 5999.433557 25722.20566 18567.80889 20532.89821 27066.17164 17986.17919 29528.70778 15040.37483 12607.97116 23936.49948 19993.14661 15439.29988 30539.73472 38394.28639 22278.09192 17829.07148 44915.6414
6-Hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 26666.74521 33706.26583 9237.294538 34792.16079 3611.298961 5921.732764 3577.217952 35348.77169 9734.960165 37864.54625 20430.21598 6912.7924 37179.11997 53743.66487 43064.77117 51554.88813 58191.05681 39325.54467 20893.142 37844.87609 28409.85177 87422.72396 35262.27151 3378.284174
6-Desmethoxy hormothamnione triacetate 20080.26974 20489.66396 12862.09619 19571.00972 13240.34155 12090.0148 12729.97542 12869.73793 11376.27663 22536.3362 13996.37631 24330.27801 118.694257 1580.728408 30.25464787 59.87926592 29.13727277 91.74463512 661.2186639 744.5050789 946.546217 14.90327498 875.0239621 744.7434369
6-Desmethoxy hormothamnione diacetate 123.1786028 103.2988559 964.6607936 59.83561755 1022.102422 135.7836094 1431.322559 4594.750476 4231.746197 4371.826124 5066.634443 713.3579065 1767.517779 316.2665642 424.7677981 885.7926905 863.5567048 1289.722267 319.5807153 132.8614054 4067.994665 627.869812 4279.305922 427.949358
6-Carboxyhex-2-enoyl-CoA 9818.971512 11892.47046 13643.60936 11549.22536 11123.06203 10601.67338 6528.252134 7735.375544 6033.514422 8719.646443 5995.250981 3691.182772 1079.254094 147.2723893 310.7518377 85.08473271 56.52694393 82.43539495 108.0489158 143.0843532 78.68772458 29.14673822 30.02991622 149.3931467
6-({6,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 3552.956362 1716.639542 2823.296102 4421.320355 2669.699679 1443.441399 27111.94101 28910.16638 26582.27669 25530.70077 30847.50601 26610.66837 524.0457119 362.9322351 659.9559796 164.1760192 1073.031331 1075.435584 669.8571251 120.3152178 348.4622335 166.7652385 156.814753 313.5423278
6-({4,5-Dihydroxy-2-[hydroxy({2,3,4-trihydroxy-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 30267.87359 30755.3164 28436.04598 29105.26422 30760.5149 30375.71111 26258.07638 25032.06711 23943.70544 26404.43422 27403.07124 26032.20826 6962.802505 4945.890095 6610.248674 4431.552004 4701.84767 1705.164099 2082.153837 730.1259459 500.128163 815.6808611 562.7923877 1371.28918
6-({3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 2756.194167 5328.138088 1338.670999 1012.465662 6297.947211 1077.22182 2055.084603 3867.97751 1867.810379 1842.605412 3416.010905 2688.87124 13373.82486 6358.011715 14778.42894 12463.47398 14195.88437 13838.73259 9807.860993 20950.64066 10361.7016 9806.099384 9919.259049 9234.558158
6-(diaminomethylideneamino)-2-[[(4E,6E,12E,14E)-3-hydroxy-2-(hydroxymethyl)-8,10,16-trimethyloctadeca-4,6,12,14-tetraenoyl]amino]hexanoic acid 114.795536 123.7062099 99.82749398 230.7601403 107.7139012 163.833955 75.30660838 102.0075666 128.5860172 91.67743614 131.3023655 146.9008044 315.9831335 143.3589687 271.3612563 90.45404941 163.3731052 36.64107904 2151.358436 1809.730092 1917.672718 2214.474703 1868.082248 2245.100414
6-(Tert-Butylsulfonyl)-N-(5-Fluoro-2h-Indazol-3-Yl)quinolin-4-Amine 646.9349514 867.7657878 1081.801922 896.0915797 859.2750778 842.1167642 1918.204182 1998.647346 1518.827697 2325.860255 2214.159724 1621.883537 101.0764142 87.98365776 268.2861899 213.2348302 162.9195832 44.6845188 81.78975658 134.6795799 41.82478318 83.93621535 26.45307499 87.22387699
6-(5-{8-[1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 22207.95739 22249.93721 22757.31116 23727.10034 24210.5643 38101.66347 47248.16941 48850.99631 43064.02797 37996.06985 47370.04121 48682.88323 51.57061328 2088.300586 2298.114786 47.47458833 2317.784254 178.7952049 1936.554978 1439.067652 1883.439569 1458.676832 1716.789488 1556.067765
6-(5-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 77407.00903 77946.31975 75592.32862 83094.95595 78477.09713 74724.6753 60634.35779 63561.32641 61707.73725 64230.37148 65468.60344 62550.76164 49728.3222 55528.89757 65076.89749 54341.95094 43590.66595 54678.36192 17015.34804 14876.03352 22487.76965 22101.38678 13156.46945 21589.3513
6-(5-{8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-3-yl}-4-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 3318.105613 2653.93722 3798.274293 3469.070446 2101.743292 1775.329691 3083.191678 5461.76222 1338.552539 2254.78697 3048.539611 2162.410004 46905.70619 46936.86453 46331.76244 46357.46378 46958.10674 46145.77689 30974.80444 29568.81764 30803.84043 30416.27598 30142.72741 24329.07468
6-(4-{5,7-dihydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 164959.8453 177083.4018 171571.3447 192556.214 163306.3155 165248.2325 158863.6506 154445.9729 137551.5945 135438.2536 139776.7738 140686.0091 62189.96745 62992.25479 74797.19222 63083.89176 65639.23513 62316.37097 19778.99297 26037.12188 25368.55479 30976.66497 25498.11178 24184.52468
6-(4-{5,7-dihydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-2-yl}-2,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 49272.20987 53003.59021 19381.08998 51418.84532 51991.55805 48284.24358 5454.170433 6771.8662 8734.506467 5501.928301 5073.798411 1923.930542 2986.006877 674.4812874 3535.698092 146.839099 422.0849507 587.5204965 410.9878252 139.4974151 871.1899131 644.9433593 401.9323792 661.4296468
6-(3,4-dihydroxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 51.52068698 701.0229651 484.3318303 66.74407017 684.7521667 530.9546713 1951.001059 734.2281245 1773.202123 1639.041761 1446.457337 1163.670303 6974.86499 9427.01756 7379.744177 9900.59448 12533.29026 10548.89194 2865.164138 2455.3174 2921.854296 2655.853373 2194.872641 3057.672722
6-(2-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 1.309341244 1.182461953 0.211480414 0.695129431 21.51678749 3.021428094 18.01459171 18.23490449 0.917648785 13.8747928 11.60173964 10.73277986 13.57913344 1.235789188 10.04086168 5.062694504 1.235794279 8.905086734 0.171944806 2.195752924 0.573761562 1.606162965 3.839028394 4.735228721
6-(2-Carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate 9115.118095 8667.735436 10417.99577 11496.02242 12063.79233 12314.27385 13149.56314 22545.46975 19537.96714 24799.71369 24459.14376 25948.21443 2301.825486 1254.201922 355.3878279 157.065823 55.98979902 225.1378892 755.6599945 459.1159528 274.055656 153.2353024 27.64650792 315.9005653
6-(2,4-Dihydroxyphenyl)-2-[3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl]-4-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid 1770.783669 879.4050577 2031.264495 2213.642166 1984.733599 2259.640367 833.5421064 794.8343896 1024.070924 897.3751254 444.7860231 740.5449052 3252.970017 2722.048878 3914.338527 5388.203434 3046.829255 3426.279886 1603.377827 2620.593669 3153.6369 3113.865116 2750.200966 2616.275601
6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid 24176.20388 24667.74246 25503.19281 27688.35645 29497.32958 26740.79842 36679.13362 38017.94845 33578.0291 21387.49609 41031.23697 20404.57724 7177.010134 5702.379445 7847.797033 4843.379842 5679.20876 6350.201018 87.98256437 2200.071567 1812.577992 15.83673153 2840.550309 57.01226355
6,8a-Seco-6,8a-deoxy-5-oxoavermectin''1b'' aglycone 25722.77926 21188.91534 27400.03577 28954.46856 26562.77186 28800.61673 22436.40182 24776.83048 29721.09862 25859.47287 30998.22014 32138.8978 55546.5882 45685.88218 82301.66476 40141.87084 41255.87303 38534.37642 40748.66041 34775.49405 67124.33507 39822.38706 40531.01146 36027.21448
6,8-bis[3,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 150450.6546 151535.7114 158024.8932 164194.7001 144443.7039 147816.721 141222.0285 152074.5128 137183.4549 146108.9432 160410.7344 141737.5412 1522.56655 5241.039445 4390.351707 4361.891722 1631.575607 6239.847803 1043.877307 4002.084334 4307.856534 4044.441655 3927.855149 4322.599909
6,8-Di-C-beta-D-arabinopyranosyl apigenin 16832.67417 16223.50248 18829.58282 6729.401771 17787.33322 17002.47501 15036.15272 18015.7722 17017.25832 16760.07326 18464.33034 16590.59189 2323.479499 2273.659518 2018.882216 4406.849366 2388.315435 4500.213247 932.21721 964.003732 2810.855591 1330.536726 793.2085695 1611.740417
6,7-Dimethyl-2-phenylquinoxaline 836.1859715 486.7530028 505.821263 168.0511501 406.8035018 430.3005927 720.4050098 387.733818 320.9662624 550.0472223 596.4166082 145.2175331 5839.776191 6305.956753 3154.262214 5256.507702 5049.91296 5025.299566 5742.897416 5928.267089 2507.011811 1476.656194 5581.188946 6340.78238
6,11-dihydroxy-3-methyl-7-(3,4,5-trihydroxyphenyl)-2lambda8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 5054.697617 5033.615991 6348.444163 5408.14846 5558.103183 5544.032215 1856.178556 2244.067521 1834.3728 2168.547203 1840.464428 2001.308039 689.7928289 788.1234864 655.6513592 38.9206894 524.5070497 707.255238 222.1153889 184.2962125 157.7362521 266.6328397 256.8928834 318.0042687
6'-Chloro-10alpha-hydroxymelleolide 14579.86232 16295.82331 13970.72262 15540.16787 14124.50114 14198.47589 9108.297788 9247.5918 19408.61753 8694.13039 10738.50086 10121.20503 1183.009529 124.1669453 549.8831048 916.5386716 3399.020689 4074.1291 605.2505212 193.3469858 2718.247079 1514.839963 94.19191349 1176.043855
5beta-Pregnane-3alpha,21-diol-11,20-dione 67358.91654 54176.8103 67077.29807 66000.16898 64905.88068 68186.80455 53379.12145 53963.22033 68185.13406 58341.39686 69659.00189 69041.15582 109175.4771 95520.9079 196505.3272 77209.03136 73318.99171 72065.26047 87316.29523 75537.01461 173710.113 87080.90787 87196.03944 77177.3528
5alpha-Ergosta-7,22-diene-3beta,5-diol 4941.195562 4263.58828 2502.595723 4008.981876 6387.845648 6568.477046 5103.982939 4730.187517 10167.30172 6903.218692 3051.802892 3259.461626 2173.387227 6390.673091 7013.252969 5142.276165 4379.342471 2294.032126 2129.592116 4675.327602 5534.681479 2020.786966 1203.436598 2684.321107
5S-Hydroxy-6R-(S-gamma-glutamylcysteinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid 6424.62546 39.90266292 148.9669171 7667.200884 6881.723526 7002.367461 6797.960879 237.5418964 165.7519413 164.2159212 212.4752147 195.7634598 17015.29979 26636.43675 18797.28852 26471.99295 23636.24448 63385.71939 21760.12714 19531.53378 22933.3626 15562.41453 14967.9261 64655.75462
5S-Hydroxy-6R-(S-cysteinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid, methyl ester 4052.330032 4351.909013 4502.113864 4177.693021 3937.148049 4461.76983 3515.828423 3720.47718 3246.920629 3635.454405 4539.560504 4450.646864 6282.2681 5662.780885 6832.576303 5884.723413 5861.930221 5768.932415 1632.210576 3518.749305 3187.644929 3479.624505 4043.882435 3708.636823
5S,8R-DiHODE 4771.927871 4116.906068 5775.059573 6171.831091 5086.380363 7608.456192 6404.904287 630.5443381 6266.839049 2719.839975 3228.028568 1633.786439 15038.99416 9532.643326 12283.63183 12937.80229 16657.51287 14254.2505 14058.72132 4036.190359 10825.94122 13941.91869 10081.20971 14631.85332
5-{6-hydroxy-4-[(E)-2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-2-phenyl-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 5954.783096 3524.506714 18350.61339 9181.876498 5764.259415 9485.158342 4896.820941 3130.716537 8052.148776 8207.84196 6857.505383 6669.405213 55.81930998 122.5554335 1627.912849 2103.90556 51.72878234 1485.912963 482.3455338 379.9192224 392.9737753 50.23625905 391.50951 262.5051625
5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 5019.701122 5668.539632 5938.216408 5399.048847 5979.798579 6433.915828 5642.605434 4667.309486 13.09256371 4880.710876 16.86926651 3954.222655 7842.542226 8543.857083 8604.538815 8925.756899 8328.677853 9587.092053 35843.02987 35731.24052 35232.68938 37626.8756 34817.83216 35799.32292
5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 16464.15427 18671.15026 14075.5304 15337.45441 15092.20426 15100.39584 11093.33601 10884.27555 6051.141959 12066.9236 15443.62418 15070.79422 619.7735775 605.6612119 745.6750363 69.80910094 585.5518319 216.1778365 728.0267246 165.303216 667.081227 712.5811846 106.030841 762.2304797
5-hydroxy-7-methoxy-2-phenyl-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 14371.67856 12338.01503 13840.47069 12233.84535 11397.55159 12684.6224 14200.73293 15716.31831 12032.78102 12916.87501 16243.71618 16310.64422 100.3152017 123.1440745 175.5595312 189.4533626 627.4546557 908.0548923 531.4117466 715.1856618 146.3522863 331.6992835 880.2940248 165.7714971
5-hydroxy-2-furoyl-CoA 545.6511857 990.2691879 316.5397573 464.0610303 810.6090848 804.6119123 200.5427035 207.691167 135.619523 171.5441248 57.34953141 98.8287948 2273.291705 2214.241723 1977.674775 2016.415274 1612.866854 1843.639197 116.64803 42.85004453 49.34242595 119.4607984 96.37613191 115.5536024
5-benzyl-5-(pyridin-3-yl)imidazolidine-2,4-dione 174685.5453 176173.74 170436.0287 183800.0359 172561.442 173843.5439 345755.8949 350539.1931 335591.4251 336609.5314 368529.7537 345365.4099 1291860.147 1216010.939 1239180.517 1286088.453 1235077.301 1347158.073 523872.7981 494686.1735 541633.1543 527498.5794 500870.4593 549131.2623
5-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoate 89.55434479 222.160668 188.4985409 101.7125301 260.3035167 279.0962019 76.95018733 115.172014 115.7153276 125.9196254 240.5484427 145.9832589 2593.540541 733.3283246 3494.207847 2007.014089 2388.315335 3177.822315 1440.148305 543.5186512 982.0552148 567.7269601 991.0738695 1604.710581
5-[(3S)-6-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 8492.804179 8337.377811 10052.55418 7862.433499 9296.54796 8456.472962 7575.254968 5316.787801 6108.047458 6331.353184 5051.781179 6973.495149 692.0628487 102.8301841 630.6311427 577.7248775 43.2372753 538.9423018 674.3031371 952.2188803 1021.05478 676.7167573 1112.639765 442.9767425
5-[(1S,2R)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-1-yl]-6,10-dihydroxy-11-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one 29445.24479 29796.9609 30743.47275 31434.18496 28362.66885 31294.89597 27024.64681 28792.40528 29529.19207 28907.36795 31970.34082 30174.78877 52892.31636 52604.96333 48855.308 51405.41508 48232.33364 48258.26046 13252.85195 14555.70556 13614.80613 13030.99081 14834.21801 15045.82336
5-S-Cysteinyldopa 12686.55847 11898.23281 11126.23289 12519.25779 11522.16837 9535.736307 16509.89878 17054.69127 13425.5912 8369.823146 17244.00859 14693.14212 644.1038122 1144.886046 1499.811806 1227.543355 899.4607928 987.9157064 446.3782492 196.1012382 361.6399094 386.1830135 441.7469529 724.8979601
5-Phosphonooxy-L-lysine 286631.8399 326378.681 222728.4892 263564.7545 319041.7839 468150.1837 167199.5758 260893.8982 409483.0658 257035.9795 302880.0565 259703.3165 389842.5107 353161.6354 344490.1178 334730.7134 372065.7908 329728.1621 236040.6187 569621.2703 241793.3222 227954.4817 232298.006 221193.3408
5-Oxoeicosapentaenoic acid 10953.82275 10721.3913 18252.49707 3947.358191 10887.37873 30167.87397 32600.60305 33021.31183 11253.63329 10986.07958 37297.04372 11286.40233 34929.93099 39816.08305 33263.45538 37747.56046 60426.13506 35955.13267 12977.21929 19951.4498 28726.3873 54475.15623 57219.8839 22380.71959
5-Oxoavermectin''2b'' aglycone 76.38599831 25.07395912 266.8948837 392.841011 128.976185 221.5181405 166.2759286 162.7225718 142.2400343 248.7269454 127.7557677 557.0243588 7508.386024 7456.246833 7009.997907 7424.169798 7219.931722 7222.549807 29132.68219 28955.80224 29361.89689 30238.00918 28019.52736 31505.07083
5-Oxo-4,5-dihydro-2-furylacetic acid 269.0105673 124.1690489 95.89738714 73.06698734 87.79405948 93.61207332 48.66323028 160.0291547 166.0375662 185.1944742 54.76757186 63.04951559 1354.62185 1328.788336 1573.205519 1688.889011 1630.0092 1662.65371 973.2280683 1058.721353 584.6487443 849.2689112 754.7992764 908.0704337
5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl 6-O-(carboxyacetyl)-beta-L-galactopyranoside 205433.3839 223166.4512 213582.4005 210430.1433 200432.7063 227230.9014 148463.9561 138157.1248 67259.92677 148781.8445 151337.1205 139682.3202 91409.4164 53124.19869 82470.75328 81759.13463 81720.48545 96464.84757 19782.45458 23442.50647 34000.34819 27397.80413 28977.04395 18932.14072
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid ester 632234.9884 697767.0675 634505.4129 656731.1176 633206.1735 666213.0074 570942.7428 624321.8116 582240.1154 595221.0495 563887.9417 550555.7992 274407.2127 290160.7085 269162.0531 270009.4618 264432.9539 255331.5284 243752.6389 213113.099 241330.4562 224778.6954 230032.6162 213294.5098
5-Heptenoic acid, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-, 4-(3-thioxo-3H-1,2-dithiol-5-yl)phenyl ester, (5Z)- 2405.024035 2395.569124 2398.732875 1980.605301 2205.182833 61.4583657 989.5916619 1680.571977 1553.55064 356.1389879 1304.319328 2773.464688 23189.36568 22743.06065 19388.90445 8865.200838 23441.28984 21518.58389 42265.5212 36129.56754 38632.40944 43599.76114 41318.51058 43926.38818
5-Guanidino-3-methyl-2-oxopentanoate 3462.250836 3859.831578 3429.63153 4401.392369 4135.249156 3976.893802 3938.334498 3797.164077 3752.41269 4085.360967 4009.508423 490.2286094 5154.930204 4776.15094 5071.465538 6437.502596 4331.941729 5853.244262 5817.564671 6499.413445 8654.939796 6685.875725 8182.365548 8038.518111
5-Formimidoyltetrahydrofolic acid 7992.556494 7747.272738 16910.80135 8805.413853 8606.04922 6972.349247 6992.133367 2406.92045 4056.739153 3257.953923 6276.570063 4852.499272 16277.9909 15936.03446 15932.45525 17338.85393 14392.39086 16498.91096 4672.63932 2205.07082 3814.30518 5028.203174 3926.505489 4485.002
5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin 5891.075379 5978.248123 7490.111251 5800.551235 6711.284834 6348.445118 4546.130649 2576.019776 4838.799283 3931.866542 3533.583468 3883.59576 1477.732705 754.9158834 1108.071024 1482.076113 3214.638888 756.7656947 468.3401439 94.5009482 301.3647747 392.3745159 420.0011494 405.3995168
5-Dimethylamiloride 41239.4901 48041.25771 41320.65902 21293.17888 38582.19137 40903.81751 21070.0801 16735.89104 9110.341186 22812.55683 17210.07216 17415.50004 3583.940213 3502.950449 2069.908229 5079.459469 2404.134982 3818.842584 8737.896962 1427.720672 1706.808174 921.7254573 2066.797265 862.0176014
5-Chloro-AB-PINACA 7835.877377 8217.887989 7892.847217 8520.528963 7133.476101 8702.271903 5784.170821 6214.814655 5837.553767 7424.931007 6165.950668 4964.498546 481.2852966 384.5060547 581.2116973 120.9209196 60.5221322 39.77831205 261.3068305 46.97708183 16.54239377 13.17806306 472.6020259 24.4039411
5-Chloro NNEI 280566.2037 118510.7601 117027.811 249396.3986 340358.4259 307717.6669 304548.9029 310088.8311 268395.8101 281430.8018 281877.4004 273172.6236 26992.46458 22515.59819 27436.01351 19281.75436 25030.7961 22898.5179 62.48385582 17743.47431 14428.34822 13688.32471 19594.6308 15198.8958
5-(3,4-dihydroxyphenyl)-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0(2),(1)(1).0(3),.0(1),(2)]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 8492.63999 8077.273265 7868.452574 7978.929365 7467.057263 7864.702429 7755.810593 7591.432447 7743.844359 6909.339061 6906.81111 6436.149477 682.4912973 217.2018854 447.2607327 1001.6537 635.7953701 598.373299 836.3601885 663.6780582 53.23611683 424.2889319 555.9599287 253.9090747
5-(3,4-Dihydroxyphenyl)-18-[2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-3,4-Dihydro-2H-1-Benzopyran-4-Yl]-13-(3-Hydroxyphenyl)-4,12,14-Trioxapentacyclo[11.7.1.0(2),(1)(1).0(3),.0(1),(2)]Henicosa-2(11),3(8),9,15(20),16,18-Hexaene-6,9,17,19,21-Pentol 1198.534463 1871.335631 1354.607262 1547.77757 2272.314604 732.2908389 1390.838789 1189.106674 1565.139553 1270.622823 1023.594055 752.4926508 10292.62553 10547.64722 9923.346787 11342.31805 9574.663888 10171.41843 14560.45997 12977.71796 14088.586 14278.53205 14753.18968 15320.45241
5,8-dihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohexyl)-3,7-dimethoxy-4H-chromen-4-one 14198.11385 15735.43902 15886.25326 16177.55801 13966.47905 16097.10681 12010.02534 13522.11625 12403.85517 13092.62303 13632.52035 16012.65935 2342.848902 1549.261549 3646.808713 3052.153799 1995.457607 1171.50288 193.04556 338.4028939 1822.99338 1538.161192 488.3333255 8853.800438
5,7-Dihydroxy-2-phenyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 4039.527188 9280.965285 11201.89612 10552.05097 10839.76511 9271.901923 26825.48886 29871.83231 26843.5803 28885.06673 26873.32436 28579.88996 2418.636529 2153.264375 2418.001627 1933.837574 3038.836955 5585.393618 2028.313505 2573.098882 2876.332587 1793.218928 2366.842819 1735.631882
5,7-Dihydroxy-2-phenyl-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 207356.018 214479.6345 214851.4578 228785.1827 222144.6302 219771.3699 141438.7901 142034.9967 139746.6067 249479.4787 157681.7521 184040.2519 1691.943544 20529.60331 309.7324535 1486.419568 15431.22318 886.3564847 11411.1342 1473.978996 13223.03639 12744.40984 525.6749399 12292.5153
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 18981.78936 16839.55515 18778.27177 18712.09551 17104.43383 18618.35216 29602.5946 32716.687 27315.61466 30685.82284 34057.44419 29217.41283 43156.29819 22527.20153 42448.80751 34300.38996 34132.99275 42429.67547 556.5718148 5202.089005 10916.85575 62120.18109 11323.57599 4043.262097
5,7,3',4',5'-Pentahydroxyflavanone 238.5961839 1020.091089 201.84415 71.63813111 1630.146138 1612.292439 710.3743456 87.12755135 79.85556847 25.65620719 21.11196838 1185.065394 38834.90846 38807.01075 35209.29141 35731.24099 31650.49313 39703.69683 14023.56647 12730.05834 12654.21441 13777.05825 14101.16128 14813.07741
5,7,12,13-Tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid 167.4752172 165.5943128 145.103558 215.6599709 352.4674537 270.8634469 157.8733626 245.8768055 151.2987603 124.4046103 47.30449583 193.2478072 8127.097262 5387.779008 6905.269989 7324.655006 8109.588036 8153.649944 22564.9625 14978.78191 14289.7776 17886.59506 11538.3633 13623.46798
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 14822.24264 9543.842127 5934.409318 14495.67789 9766.39236 7442.889449 57626.33267 50314.20128 41835.36082 48148.22622 52130.23696 47238.12762 251892.7147 237797.9528 255639.9052 248800.01 265402.0809 263264.533 102261.4811 111707.0795 101645.824 103653.7214 104923.5385 110697.7909
5,4'-DIMETHOXY-7-HYDROXYFLAVONE 2852.358304 1043.06802 5014.209577 2028.148546 6822.843582 6161.042136 33622.20972 34954.8151 32427.49097 33592.58755 42102.31347 36917.22528 130125.8861 125177.5416 137474.3666 129933.4202 122604.3186 123321.3468 6340.491302 3958.548085 7610.926818 8185.242924 4814.669181 6834.156645
5,18-Dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone 8025.131075 8476.220778 9861.983702 10097.82774 9603.247526 7888.583793 11556.476 11896.74111 11283.64793 12131.46762 12131.93212 12178.41963 8.51726729 1543.40322 1012.962486 1740.959965 140.946698 1088.215819 76.51796876 25.55177344 1380.332006 1233.927926 1571.295202 1087.178504
5,10-Methylenetetrahydromethanopterin 984.85082 1905.348461 3332.520043 2063.42215 1552.046995 4218.737456 1616.385133 350.9729817 1073.246023 1116.556744 1387.527754 225.4462439 495.8839255 703.7257319 381.3566161 34.23918677 685.1381722 834.0550628 23.10036657 21.45048757 263.3276741 12.78766708 365.8745589 224.7560966
5,10-Methylene-tetrahydrosarcinapterin 11988.21079 9319.226606 10459.69982 16588.67056 10688.24015 18379.19646 15625.52665 17446.74238 14174.77956 15059.026 17538.31646 14988.49536 2654.736071 2598.849858 492.781452 2046.276403 1288.913558 1217.695135 6123.113656 4295.076903 5105.483523 5322.310183 5749.484634 6377.131278
5'-O-beta-D-Glucosylpyridoxine 18.88228249 134.6654539 535.2268011 21.11389726 1468.835082 35.53313453 1123.789516 11.67271874 1588.798699 79.90683468 1188.39541 2187.673528 6509.877498 7589.722134 6860.023397 8000.774919 6550.636917 3692.555547 30952.95274 30116.62509 29867.59655 30087.22956 28519.19204 28373.48366
5'-Dehydroinosine 553417.7741 599531.9578 542093.5274 468992.1379 555817.1061 461733.9613 149900.8186 205025.8506 152157.3686 194669.3299 175510.1724 172379.8619 287508.2254 322129.866 273424.0948 184893.2522 261001.9404 158820.1685 270639.6395 172004.1796 220798.2326 352268.5425 268924.6269 272621.7181
4-{5-[(E)-2-[6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-6-ol 207457.6762 199717.0415 195256.3038 203263.3635 192952.6603 195374.8232 191451.9381 184120.629 185338.1009 182682.5847 189719.781 170935.3495 7894.078996 114.7018489 7323.428456 5155.463169 14508.26034 9339.007145 66.67068847 3049.219977 3675.370348 4068.926576 1265.218668 3596.652646
4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate 12066.30871 10867.80031 11473.14649 11576.58767 9793.748064 11319.0106 11069.54846 11574.12033 8712.410103 10983.60472 10445.11686 11282.22079 867.7280989 405.8004616 1529.913758 195.1548598 715.3994661 1659.62883 792.27661 397.4274669 513.7854968 2282.997423 473.9130103 951.7038658
4-methoxy-2,5-dimethylfuran-3-olate 2106.174629 3012.999844 1084.875449 2268.592289 1759.061568 2391.03701 1911.933915 1674.236072 2411.061331 1534.323178 2430.456581 2215.173241 2134.743191 1147.37724 1904.088288 1204.59435 2037.550608 1322.680978 2097.520797 1729.209129 1862.075849 1426.412764 1864.525437 2012.160278
4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate 62442.66809 98474.90158 90915.3483 91429.64956 92262.53107 89664.73902 83908.78566 93875.74955 85258.64902 88665.58258 83430.62728 90264.28887 14782.18249 15353.34919 13836.12377 13748.45251 13198.95197 12059.37712 10998.13769 8027.731379 10799.00424 9038.646502 10231.64375 6739.247051
4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 3354.478552 3895.058895 4640.078687 1254.732258 2909.19468 3304.138812 8207.640713 9791.621657 6440.860105 9008.509984 6584.791493 11115.68373 448.6548087 193.4608663 359.2707591 43.21436013 225.6254312 352.3132596 63.15944509 126.4776002 10.24956606 275.4326042 308.9308756 131.3317403
4-Tetradecanamidobenzylphosphonic acid 67.90533952 103.274492 69.42984702 77.60324988 89.88797498 107.2551626 51.50587283 63.07092318 53.3148645 63.58832115 45.61677609 61.47613484 1807.377552 1916.706193 1517.75558 1904.148214 1604.303096 1749.807217 226.0733504 198.3954172 63.52435526 201.7474009 250.5715042 54.8853975
4-Oxoniocarbonylbenzoate 94526.01537 104438.8022 101813.4816 107674.5819 101791.7077 108608.6292 83081.75577 84589.69159 80086.02732 79407.63595 87249.18136 85746.44733 58712.17083 58018.89141 62597.36048 63952.97549 55354.62728 56550.97661 1184.909965 13973.1964 15988.71215 12374.82074 12203.77173 12836.98994
4-Oxo-2-nonenal 14439.61296 1978.367384 5475.657392 3795.191882 4182.799604 5672.83941 4546.681508 6597.949799 8258.58115 7901.62283 433.6677499 1177.324338 9042.628585 9152.577196 8013.004459 14649.38507 29741.68074 10307.58996 9888.120294 3206.284943 8728.841334 9183.814742 3969.386161 8675.687536
4-Nitrophenyl butyrate 1133.940331 1391.546522 979.6227585 1973.754753 1655.129726 976.0007774 2817.264525 3374.923976 4406.09306 1358.570872 1858.227583 1594.65001 29503.45356 28885.5461 32627.33609 32109.79131 31375.98898 30963.86902 15627.55541 17626.9904 15184.99743 16722.8144 13828.7887 15431.17986
4-Hydroxyphenethyl 6-O-[5-O-(4-methoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside 19415.76668 18302.976 16423.93723 26732.83814 18292.11258 19123.70803 30321.11046 31921.6892 29583.64321 34171.42887 30233.51927 30928.8859 7330.045631 6016.205443 11731.91667 9154.85603 6705.182221 11267.26631 22129.96109 30249.94892 21005.16066 19549.83879 16704.81556 17992.9045
4-Hydroxymethamphetamine 6279.776402 6510.6653 2228.492028 4413.961695 6487.067878 7581.583883 5421.374884 5557.450267 5170.657351 4296.651024 6344.857917 5263.849176 2221.509277 3804.827285 2970.426769 2768.496572 3533.62925 3321.74441 3059.083691 2813.156871 3053.928281 3078.883288 2695.727394 1731.08544
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 802.7466986 719.65026 621.3367372 772.2023038 656.0409066 552.9008584 81.39943284 35.99301314 87.06020387 81.33702171 55.44611623 107.6371801 294.7213838 257.189926 133.9558301 589.3018565 724.8678367 491.7113032 241.7075014 5.97198771 67.02194967 200.9880743 19.41581733 266.7747501
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 12876.10096 8791.866133 20905.05585 5951.00505 4963.919343 11370.74221 12878.43202 14142.8487 17126.68872 12749.19093 12049.37275 3646.797839 33262.26096 32796.43048 32903.52435 32528.90439 31976.18014 32128.88564 25598.00294 24189.14721 25047.4697 24833.79303 24850.83847 25033.47982
4-Hydroxy-4-methylglutamate 591829.9289 545446.5558 493623.1808 478841.4023 454178.7616 411917.049 404953.5612 336033.4352 514905.5344 477147.2478 669155.6689 538225.797 1125550.443 815995.7821 817465.1102 680004.8098 1291186.747 1499767.244 1043628.924 1240598.696 1089259.935 1194237.876 1064965.453 1038241.492
4-Hydroxy-3,5-dimethoxyphenyl 6-O-galloyl-beta-D-glucopyranoside 15288.2318 15125.44638 14881.83227 17226.99098 14045.14796 14683.26185 15268.29392 15755.8643 14106.66982 14530.39798 14940.00104 16129.64778 395.2349106 3098.702107 257.5546733 1367.197114 1106.030012 978.9413858 4656.40987 1859.452192 1131.627273 896.6470878 422.6626902 1633.592172
4-Guanidiniumylbutanamide(1+) 10114.28279 10585.74952 10107.80188 10957.19127 9938.612495 10197.7473 9630.335369 9706.06337 8913.001518 8960.826887 10081.11724 9462.913191 75493.17197 70464.09701 76272.56752 74475.46288 72104.56002 69972.90945 45886.37435 40328.00371 45990.47115 42227.01406 43365.69374 43613.58871
4-Feruloyl-5-caffeoylquinic acid 3452.872265 3174.119529 3567.804057 3131.219833 4315.685658 3636.014003 3824.874246 4674.679222 4135.056292 3890.708446 4680.627914 4017.113695 17518.54879 14793.30794 14201.79846 14903.61435 15284.36898 14619.44549 14828.3459 18752.88276 14275.7594 13893.15231 15191.67484 14895.82394
4-Chlorophenylbiguanide 7540.527264 8174.026829 7728.637451 749.5521303 7322.325717 7842.793148 12770.73549 15065.84633 20034.24401 18022.03479 12967.00041 9304.311459 48038.36683 40216.00929 113373.0859 61437.29774 44669.12391 40711.0218 15904.62347 4110.047913 7125.862994 1871.072228 11104.42644 8818.436118
4-Carboxy-4'-sulfoazobenzene 61896.64557 42219.19051 40595.09786 9924.381916 18616.36902 30224.47519 47258.11065 59297.01843 30659.20895 61814.89782 51475.13059 30085.19071 21715.51156 22772.1903 49484.43952 30642.52452 15246.69655 27885.41536 34904.2079 8527.108338 20536.29019 18560.23357 39340.4218 6633.41798
4-Amino-4-deoxychorismic acid 25601.59089 24659.95595 16342.55522 14210.22607 20795.2551 24156.17946 10877.65439 8363.564552 23263.54226 753.9625609 4527.017239 6809.573283 246421.0561 229253.3488 232350.0665 240433.0891 222103.2373 227481.7955 53900.23466 49548.46261 52148.40627 51964.46954 50101.82432 52067.99837
4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione 1338.62894 928.7083956 1074.075593 1650.424755 1119.192841 1360.644618 1794.253024 1466.639525 1234.124649 1753.718531 2259.969723 1770.239804 93.60601795 215.2767282 73.97188603 390.2868879 63.95667756 65.74162407 95.96776261 155.480557 26.177861 163.9737604 124.6172856 21.02158234
4-(Hydroxymethyl)-6beta,16beta-dimethoxy-20-ethylaconitane-1alpha,7,8,14alpha-tetrol 14-acetate 5716.298971 4524.280946 4939.314568 5617.592944 5928.665611 5735.035239 7513.205216 4059.223983 5750.09922 8167.232058 6817.465631 4011.518107 1174.700193 3632.304347 1163.780759 980.4224924 834.4384997 1119.880362 1217.88737 697.4911923 1213.883775 1345.71053 1037.544879 3513.6501
4-(Dimethylamino)azobenzene N-oxide 47768.75101 47781.80444 48279.66989 49781.22041 47656.59763 48368.22927 52818.15647 53033.24689 51082.95248 51941.79751 55313.43265 53189.69998 44070.81962 43453.61772 43595.5117 236.8062851 42366.82735 42569.15444 5114.222725 1582.906916 3121.737868 4112.022798 563.3890602 1146.835715
4-(Butylamino)benzoic acid 23822.19067 23901.58994 22972.27479 24917.10542 23422.4859 23973.93454 3156.955791 3101.172204 2713.545626 2973.051268 3422.132246 2886.61338 6054.746708 5794.076725 5775.487258 5820.60682 5769.707004 5877.98733 4213.504271 3997.890751 4289.296937 5523.195667 4235.898906 4723.448512
4-(Aminomethyl)benzoic acid 594420.9181 599235.7765 565225.9353 610970.3515 556661.1343 568841.4871 1001997.338 1000749.246 930217.4463 921117.0595 1058989.019 1059925.942 18039.95267 6713.514726 20374.03759 17228.09202 8623.402967 9361.261198 8095.182798 2451.723347 7913.521923 7598.667872 7637.368961 7394.137631
4-(6-Hydroxy-pyridin-3-yl)-4-oxobutanal 8159.964702 5324.920048 5184.019514 7901.517946 9844.034453 6392.030099 11581.4013 13628.33297 12235.5613 9393.933548 10602.85722 9815.861749 4448.909693 1698.115907 2496.155227 6852.391725 4602.784971 4626.064698 1231.506804 1003.843367 1014.143275 1678.491179 1732.14102 1240.389871
4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole 26593.72104 27972.27431 28463.03023 29924.43091 28008.22063 28737.62768 14509.11566 15465.29685 13747.35599 13809.36686 16822.03372 15288.57665 4881.76092 4526.182257 4648.616347 4936.498578 1904.7446 3400.986519 5541.573265 4378.783866 4590.35894 746.4921919 4260.950774 2267.176191
4-(2-Bromo-5-(trifluoromethoxy)phenyl)-2-methylbut-3-YN-2-OL 588.3783802 731.6962186 1198.461843 730.1901256 748.1174285 537.9744594 718.63107 854.7002962 1304.09083 964.791919 822.901566 1400.328955 4097.345943 937.5805537 4530.807319 9430.824722 9664.381762 3562.784738 12197.44718 13094.17187 14421.49061 12544.31383 12935.54774 12997.50037
4,7-Dichloro-8-fluoro-2-(trifluoromethyl)quinoline 6177.173991 4795.657256 4863.806688 5363.507528 7174.237322 7643.155179 6465.973059 5099.263203 6113.875013 7714.581234 8348.113232 7325.825142 1233.081255 347.9054129 780.6048663 833.4548795 691.6516265 890.6413243 398.6738051 659.8040227 545.3391956 212.6153552 170.6986699 421.5873235
4,6,12,17,23,26-Hexachloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(25),2,4,6,10(28),11,13,15,17,19(27),20,22(26),23-tridecaene-5,13,16,24-tetrol 819.5372341 979.9271881 878.1866514 987.0907887 1234.329646 1146.478819 1648.305301 2456.544102 3506.625023 3550.661755 4775.70387 3516.690908 411.4884733 287.8274094 219.1097656 126.2874402 177.5554613 249.9195743 168.9973656 196.1162708 110.0448752 298.6903499 67.42691393 175.6698719
4,5-Seco-dopa 4909.541299 2086.807285 5953.697479 3346.44728 5150.865815 2490.259959 383.6438909 1564.892755 936.6100698 1144.363874 313.8124391 843.3090737 556.172251 295.646472 415.2842935 259.1920246 223.1014039 347.3272207 22.33450457 30.40001865 321.9411361 47.94496668 77.21590411 101.2502443
4,4'-Diapo-zeta-carotene 12418.2138 15111.36913 15552.22813 16827.06849 20038.44992 16177.00578 10416.32135 9985.168217 8406.173294 11727.40633 13387.18916 12067.47987 18231.44512 14408.57414 11932.59998 10196.9063 12362.5293 15138.0526 12001.39466 13132.60783 14666.96569 16077.14692 16794.28192 13932.38115
4'-Hydroxyanigorootin 192527.9124 225640.8708 192897.4434 206521.4848 678971.3413 624538.4229 826261.8839 857167.9699 795399.8659 262973.8494 851087.835 278989.1439 758469.3596 755612.8431 755989.2529 812275.2078 748998.2086 748258.2201 556064.9719 530863.3475 567113.6074 553711.2056 520111.445 549188.8914
4'-Demethylrebeccamycin 52163.67712 48093.17408 47964.28693 45581.67964 52385.30111 46943.25762 53168.37474 57091.76842 46362.17727 52644.53718 48392.07178 49615.52881 386.3447738 103.4340802 744.6827953 56.01001055 461.162948 100.3681027 210.3747056 216.2723234 1904.0098 361.406825 1188.301738 475.232957
4'-Cinnamoylmussatioside 5848.037357 8111.294826 7061.8038 6579.007887 6749.777818 5954.515495 5033.542613 2435.827728 6057.739496 6132.669445 5271.947409 5106.93732 508.1538987 149.4520462 681.3501233 305.2648981 243.2027157 330.3648363 234.3584151 142.8280965 45.46578201 374.0558649 475.2898179 562.4087836
4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin 6597.847316 14861.98745 20669.59253 17083.52585 16955.03889 17877.56375 28930.96991 25252.63973 24077.12614 25562.22775 30138.77857 24427.05107 167448.0738 166657.4792 156382.5278 160006.1324 147847.7609 153497.7534 89229.91049 81816.06085 86377.40894 85617.82939 80497.13045 89448.26245
3alpha,7alpha,12alpha,26,27-Pentahydroxy-5beta-cholestane 26-sulfate 27495.87901 25490.35071 33431.9386 33238.34364 33010.4552 26941.09359 51662.84311 47728.76142 44482.84742 50091.52353 56382.49819 55692.74733 36479.65366 30509.70848 3049.938286 34058.17677 27192.5256 29725.13973 18245.21735 14752.25804 877.8555858 847.8916752 15631.28417 418.0245509
3[N-Morpholino]propane sulfonic acid 12632.12988 12512.38674 13272.19212 12747.23443 11744.73262 12844.03686 4413.107544 5327.917507 5168.011538 4612.270753 4731.465876 774.3493801 3567.773995 7302.735338 3151.212571 702.9312993 3740.852032 6766.23306 760.9497675 782.160253 1587.947801 2152.243085 816.2707382 1908.127525
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxyphenyl)-4H-chromen-4-one 320258.229 328907.1493 338652.5673 337723.5874 324975.9725 337626.9416 312571.3833 317053.623 319081.555 324052.8371 320786.4288 325478.5997 2106.18182 447.8995684 13150.65856 791.50437 14458.40767 13521.54309 9292.958983 4627.54249 1268.358968 5392.821603 493.3684344 1830.231453
3-{[2-(Difluoromethoxy)phenyl]methoxy}benzoic acid 4160.839019 5980.161181 5986.325757 4766.919078 5130.008232 5304.434804 7039.511389 8051.738332 10408.85729 8963.466091 8965.279082 10085.29655 6728.98621 6631.416656 6820.852793 5426.400383 5703.517368 4875.8974 441.5055487 1046.897422 599.4568341 613.2424969 964.8849329 143.8072339
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate 3083.735519 1378.777566 3205.192283 1272.07677 3474.984647 2920.657379 3788.640357 4141.832406 3301.468523 6821.743141 5946.077414 6276.582566 516.3182324 260.1199036 164.3378413 72.35507486 295.1113211 214.1792674 119.573934 358.9923198 401.8018992 88.30110692 284.5121988 284.8305782
3-oxo-3-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate 10666.28382 11588.55459 7728.664033 8988.241294 5379.765836 11173.00421 1749.309699 5874.642632 2007.466489 4739.669056 4078.438189 2940.950517 76.00150393 120.0063935 26.11954476 455.853271 137.6493841 681.2215978 415.4163266 834.6557742 1255.062472 192.9558728 397.9122593 352.6132335
3-methoxybenzene-1,2-diol 130319.4963 127280.1036 135160.5164 138350.6424 125361.3672 132954.691 165780.3822 160207.3934 151628.5538 156564.6985 160524.0102 135348.6683 59804.89097 60294.83869 28862.2614 60236.75699 28940.42239 29143.5093 11825.90066 12122.68556 13233.06642 12553.47499 24893.76543 26727.36649
3-hydroxyhexanoyl carnitine 10071.74081 11158.10362 9593.426134 9147.833854 9222.224654 8315.16444 11866.01039 12809.48704 11943.48125 11667.44775 10341.35498 12883.07231 4317.972936 4533.543462 3106.28015 2272.402054 2611.503457 3442.972593 9017.584473 5248.341437 6168.219836 8534.771629 7974.36017 7480.607662
3-deoxy-D-manno-octulosonate 324.3522476 241.9218873 635.8549378 86.28854217 201.2283789 137.0780096 330.9735271 208.6603145 483.5171941 43.65818347 733.6434487 95.14936596 5895.520737 1878.964123 2685.109124 2849.776753 6792.095207 8168.890936 10627.72414 11555.45841 3435.407789 2235.320729 10074.58082 3243.452682
3-chloro-N-[3-(piperidin-1-yl)propyl]benzamide 11068.08325 10971.68266 10604.34905 10763.1421 9449.615838 10470.37448 8677.921244 4113.783976 11163.75598 5294.257662 7976.483128 9890.973104 16036.76009 15035.59064 20399.47801 13695.2152 13426.13563 12915.06669 12200.51681 3368.836571 16583.00151 13113.42082 11751.11993 12714.47933
3-[[(2R,3S,4S,5R)-6-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoate 215823.8927 224161.6569 222891.6742 253556.9108 229103.4046 137568.9137 247842.378 234491.3042 217077.641 211609.9154 263310.9426 228213.7767 3250.429269 110.051541 156.9031259 2691.574975 6732.490519 54.12806322 1949.039612 1934.036226 1854.88316 1937.540964 2461.292917 1602.437002
3-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 61836.18972 58356.95954 58344.52783 59654.51553 57898.96197 65398.50396 38740.67452 54575.11762 42675.82096 41561.63436 45212.24124 23728.85953 630.9612934 8407.722438 870.6695214 1812.723578 901.7762125 2286.435761 2209.521122 1342.211943 2078.633523 120.7736581 758.208789 1155.288102
3-[4-[(3-Carboxyphenyl)carbamoyl]thiazolidin-2-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 4033.133088 4856.412771 6210.824747 5981.231529 5714.161127 4386.368547 4783.302355 5930.132854 5630.784819 7040.837307 5987.377319 5284.502444 763.3590945 519.3703018 724.7918448 347.0784108 1369.571436 753.8196412 354.4688246 108.5853296 473.2692746 495.3289637 234.0745882 195.9128535
3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid 1906.995592 2769.663657 2165.792554 2892.482384 2502.146561 2929.766186 2331.779696 2489.108157 2875.703264 1818.362773 2625.581872 2617.607968 993.0887682 518.8236652 192.3934348 538.2758559 423.5135076 278.5483492 123.9221666 586.9048521 260.2962429 271.125873 115.1927045 381.9554089
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid 80661.48712 106130.7366 102703.5797 105310.2156 103947.8311 105504.2919 75508.52861 76393.12017 75554.27873 78534.05478 78779.50518 77272.94082 273.0492486 3295.045816 1200.134396 2730.4043 112.8293352 210.0223119 143.8399697 876.1324044 175.6002978 115.3658255 54.17298999 53.07620931
3-[18-(2-carboxylatoethyl)-17-(dihydroxymethyl)-7-ethenyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-21,23-diid-2-yl]propanoate 31338.23903 30895.29945 35781.77014 38604.25477 30185.73722 33185.96163 41718.12989 31350.70658 31808.83638 42951.05021 35405.38285 44582.67536 705.4982373 195.9904599 654.7659399 1207.43947 831.9478041 224.4590106 736.7603165 1835.002702 1857.001861 2068.779352 1918.932199 5244.532801
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione 685.7075981 1168.818552 626.7107187 679.3715014 1313.436849 409.1633693 1935.763893 955.6914964 526.8269242 2221.192846 1760.296504 1905.390904 535.2059664 433.0561642 789.6744203 1117.749051 717.3110141 205.4309544 746.1832967 585.6021551 1106.938751 833.7288322 1140.191124 1225.19597
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one 59532.84642 65064.8733 64714.68224 66561.94661 64938.9059 62443.13328 35147.56667 36883.14172 33757.47564 38256.9952 41146.28315 35176.6351 2034.744898 2207.197215 122.8969452 1716.394881 2021.392974 2016.996103 2025.404307 2050.894508 2194.293654 1917.900573 1362.902489 680.4750077
3-[(7'-Methylthio)heptyl]malate 2662.004362 3270.484816 3397.122348 638.0202059 4726.261741 4432.271327 9752.037672 9997.446031 7368.823256 5644.808568 2536.117951 12910.11126 73923.2816 66515.79209 73795.83919 65466.53673 56087.73399 65042.9608 2501.868526 1702.378088 1201.983298 6081.67388 2433.387483 1970.598461
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid 690408.5965 653548.5013 592065.6099 573549.4353 528980.9875 482270.8693 479939.8855 401205.1755 605350.8112 542698.4745 787328.5862 631717.7729 1330526.829 958697.1827 963236.7084 793728.4552 1558098.63 1765772.458 1233292.938 1469548.43 1280428.102 1417612.162 1264882.74 1199934.801
3-[(4Ar,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol 289.6800707 229.1422654 414.7073711 448.2698442 205.027712 125.6083528 518.9144693 353.3334807 864.4857051 438.30597 243.9086144 605.4545135 4281.260224 4509.972806 3850.055952 4421.786235 1089.062568 7065.867417 1955.112674 730.4864828 2008.308246 1449.520575 2466.95267 185.2873457
3-[(3S,5Z,7S,8S,10Z,12S,13S,15Z,18S,19Z)-7,12-bis(2-amino-2-oxoethyl)-8,13,18-tris(2-carboxylatoethyl)-3,17-bis(carboxylatomethyl)-7,12-dimethyl-3,4,8,13,17,18-hexahydro-2H-porphyrin-24-id-2-yl]propanoate 4391.562602 3871.537818 4510.041307 4586.471262 3811.619976 4366.335078 4696.639199 2621.237239 4371.833779 3886.667473 4364.907344 1613.308172 278.0525356 715.5586201 642.0911779 162.6038511 173.8690673 418.9202199 74.44514529 324.8826196 297.9659492 194.7931672 120.8102019 334.4297152
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 78.42157718 2103.737484 49.87173747 196.1816988 437.2844248 294.8945037 39.75310408 348.923197 64.32809158 825.0624016 259.1181563 36.86210164 121093.6527 128156.5156 115393.378 128611.6849 122727.8663 128073.8484 255104.3069 235380.8149 255817.7748 240470.5469 235236.6781 267114.1936
3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 852.1686703 174.8020923 338.0493005 1101.547827 22164.13993 20992.43417 191.8826344 785.9368873 192.8883164 492.0439901 362.3364726 186.6934282 386582.0182 633284.1365 349127.6517 626914.409 529515.4619 545357.2346 141959.0139 85705.64869 143748.7408 94888.11093 95182.51783 108974.158
3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 48046.75362 44586.63519 23042.39495 10695.36289 30295.0681 37292.08606 45871.54942 76221.72143 46513.42017 65318.46099 23113.44052 73446.71643 1091.905609 924.5579132 1275.24824 1235.147171 1230.101299 514.2577303 1123.655942 660.8426128 364.4570842 932.2920915 343.9249035 460.7975772
3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid 5573.346063 5461.459128 5060.986181 4897.509693 5150.81976 4590.869916 4822.756249 4733.147947 5661.445126 5238.908646 4452.373675 5733.773614 1739.835937 1311.038945 1159.403968 930.4210136 1932.760798 2193.631859 10787.29263 11497.5506 11537.91814 11549.2679 12165.83611 12285.76028
3-Oxooctanoic acid 2889.842404 3258.487899 3794.43323 3254.841115 3122.666911 2838.105453 2717.032469 2960.932969 2722.955801 2534.002637 2651.24541 2310.598508 512.1840648 442.716561 477.2008919 765.8350894 335.6747294 700.1574522 137.638241 757.9967048 377.7422731 463.1518721 815.2960893 532.4689894
3-Oxobrimonidine 15193.68398 7085.558583 6557.426896 7573.96691 10372.19041 5838.314506 12411.30879 8275.351914 11300.38537 11183.53156 8554.682398 11272.6834 976.9322467 1057.6676 1116.746882 19.50253704 1106.428798 10.36575012 929.0941744 693.9536725 673.3622555 756.3293548 1034.052379 9.988900444
3-O-alpha-L-Arabinopyranosylproanthocyanidin A5' 53389.6461 82155.7126 93469.01026 111077.8546 81598.84089 69852.42104 106727.4401 127848.4933 47070.05179 100796.1592 103634.7771 97206.92538 322.0227616 674.7960767 422.9812541 8881.893956 173.9216604 633.3108297 81.23084442 5551.956975 6215.171845 5780.281246 4942.643214 6103.947558
3-O-acetyl-4'-O-demethylpapaveroxine 2089.226779 1893.054641 3261.98011 1197.824744 2055.357004 1226.969146 2480.385643 4364.081812 965.0899485 4038.851711 2692.283191 2324.070363 10393.04226 18487.71335 18576.86369 12275.03718 15356.73062 17747.13091 15965.90284 13320.13531 20899.32284 19600.42326 18615.40341 21529.03814
3-O-a-L-Arabinopyranosylcinnamtannin B1 230140.5642 228721.3795 224928.1788 257246.7797 226476.7392 228769.3535 354021.1813 363620.2831 326730.8125 329868.3402 395374.0584 359037.3647 7662.17317 1092.949843 54.83359417 538.917525 424.5025812 302.4272395 168.3576833 142.2256214 2318.804502 2505.537213 3015.530572 26.56026922
3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-) 4166.198951 4362.176429 2852.216175 2808.002648 3629.128311 3233.397331 3035.743747 2995.891554 2446.563207 2811.777203 3192.632837 2056.320291 564.1745701 1232.345147 1222.598706 513.5435246 595.9943907 1191.180563 620.4994509 247.8390184 509.3790475 598.6337057 763.8585585 679.9995592
3-Methylthiopropyl-desulfoglucosinolate 41.64625453 219.8036485 336.6100251 270.0441365 262.4701773 292.8965414 179.2489757 105.7305917 99.94818949 143.0167747 57.78888998 220.4595351 1208.082478 1153.705875 1640.626757 2202.188459 566.8322356 1015.583615 4175.891833 4647.709241 4436.351432 5109.412994 3808.927198 2873.40109
3-Methylsulfinylpropyl Glucosinolate 27704.83466 52625.13114 33194.93 35740.82604 57633.39997 34587.97932 30099.45176 30548.44577 22996.69369 34407.82991 58852.89938 36537.49297 1896.17575 601.0799329 2638.980445 849.2595819 3081.343728 1839.854508 1854.714778 540.3517649 570.9060218 228.9779489 366.7647856 433.8859783
3-Methyloxindole 80649.91734 77719.06211 81716.38176 82043.03873 81029.75023 81047.37635 78082.12222 73421.46323 76988.16446 75473.95045 75885.53024 75148.14634 70206.52114 70693.57559 71899.18006 69153.84597 66435.96824 64739.02129 64914.50523 65182.73979 66272.40829 61870.47348 65291.44605 64385.79409
3-Methoxytyramine-betaxanthin 1523228.002 1406856.302 1462121.001 979715.5705 1382795.828 1369468.599 1160227.095 919723.0151 1220694.587 1231984.785 915198.6838 910894.3479 180324.9839 45.1168527 209525.7546 170071.4337 181275.2853 239617.6667 94795.959 128844.7593 95112.28048 108211.1634 109839.4436 83074.86859
3-Methoxy-3',5-dihydroxy-4'-(beta-D-glucopyranuronosyloxy)-6,7-(methylenedioxy)flavone 5535.090496 4843.72043 4849.859565 4952.488218 5293.449029 5381.463045 4115.06025 5239.385046 5078.818947 4816.115951 4816.39429 3715.501575 30635.79618 27644.87509 26196.11766 23923.73675 24531.67969 26618.16318 2858.936156 3985.12194 1864.748309 5104.943405 2238.624637 2025.399629
3-Hydroxysintaxanthin 2821.335408 2274.144178 605.0921631 1056.638924 1806.046344 1192.665296 3677.271364 4210.8956 4997.1241 4198.791205 3393.123092 3755.945177 5901.647831 5363.334072 5263.955089 4999.387893 6033.063275 5304.072885 7711.331217 6303.455676 8377.196237 8326.633929 7382.429284 10411.79906
3-Hydroxy-beta-ionone 111739.8379 95273.11962 80234.97852 80958.38953 75203.82774 77590.55434 74575.90728 78789.25504 107168.7023 92252.00276 70529.92277 75416.22139 57948.35684 56530.75003 61751.97469 52458.24799 74479.9228 60641.1995 151088.0238 92843.33193 135042.2203 107687.7957 120497.2512 100195.2542
3-Hydroxy-alpha-methyl-DL-tyrosine 150306.4874 75754.81695 157597.6111 74862.77941 65909.86505 76620.56426 88409.57245 84589.73133 89428.8545 91040.27096 95458.17248 90686.69007 35074.72757 31909.88362 31912.44389 24255.53488 31243.22736 33654.81524 11817.00055 4071.536261 9025.317858 11866.0425 8973.492527 13724.77474
3-Hydroxy-alpha-ionone 76.19439428 64.06149463 15.02670257 390.0466237 42.62864461 139.669223 520.2082271 236.057397 88.42083058 163.4035489 30.44909762 21.51201944 6531.661495 5613.058057 4661.56008 5208.919943 5571.478244 5443.895144 11441.13735 9607.175613 10940.96132 10832.68837 10680.97831 10461.6461
3-Hydroxy-6,7,8-trimethoxy-2-naphthoate 881.320806 1101.049375 10707.36049 10042.2209 7676.09371 340.0460145 819.0460215 8789.216452 7645.069616 477.7321002 1153.588139 8076.085688 53759.0465 55145.50274 48699.8429 103034.5629 58300.81811 56320.28724 28192.03103 26633.50926 28081.03554 31349.8516 25622.38598 27968.20793
3-Hydroxy-5-methyl-o-methyltyrosine 24175.79088 27115.58281 40845.2194 26656.61395 25578.458 31077.83017 16165.03952 16751.45759 15389.74703 16658.92014 17836.45601 17834.59965 18133.0661 17280.70482 16865.16333 17412.74277 17394.66973 16290.04748 12368.52021 11136.21028 12271.76908 11394.69531 11333.89748 11854.32631
3-Fluoro-2-(pyrrolidin-1-YL)pyridine 153225.1559 149310.5727 143648.7295 153670.4619 145884.6245 148145.5286 123857.7643 128575.3396 119957.694 119985.4037 129104.7051 126417.6605 458.608181 1083.418681 372.9576006 4920.720158 5172.356971 4822.233938 7435.599272 8297.446226 8951.851486 9662.634365 7924.887502 9705.066097
3-Dimethylallyl-4-hydroxyphenylpyruvate 60273.19608 56218.15985 62750.87508 56248.90696 57203.95004 60522.12953 44513.02976 45829.21459 46438.78923 45182.7272 44666.78732 44147.00677 950.6922755 834.8628682 69.54680593 76.12533089 156.0104188 1969.100503 2788.492075 3265.945494 2866.087846 3237.604894 3454.911575 3334.631072
3-Deoxo-4b-deoxypaxilline 6689.302804 227.508373 244.0005084 7557.956 4237.911073 8869.655838 555.1583222 1659.118124 793.0687276 994.363039 3948.483429 1767.453841 30094.89856 28569.3119 31358.78017 27557.01524 25084.60318 29266.71761 4230.645636 3352.465557 4061.750981 4004.898375 3379.519212 4739.539648
3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine 202.657219 288.5076426 64.03410771 360.0481903 457.2691118 29.31957922 3639.722937 4127.937617 4004.883958 4384.477896 4903.221622 5001.015435 10818.71055 8712.575511 8035.584327 8487.11879 6388.752218 6827.613181 2781.64451 997.4631015 3430.84021 451.6444427 2438.707622 2814.358599
3-Chloroaniline 309688.9021 299643.1005 328303.2226 316505.0175 297310.665 315906.6709 288829.8319 278680.6868 279903.0452 278589.9104 284452.3211 285622.3257 270685.1659 259784.4715 261742.682 265236.421 244981.4009 247654.0853 272726.0233 274172.2148 271430.085 271820.2348 269687.5454 276701.6539
3-Amino-4,7-dihydroxy-8-chlorocoumarin 31415.42437 31477.9626 30737.3857 6146.590077 22254.49249 24566.02239 20920.33642 31278.68905 10806.59007 32607.07472 29387.94576 30426.8452 24216.82914 22288.11665 16663.70273 22869.11251 11152.63293 20829.9867 23592.84213 24090.55444 12686.09844 22423.66954 23130.52981 33086.34944
3-(β-D-Galactopyranosyloxy)-2-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate 14312.4069 14370.88817 16304.2325 15252.72399 13806.46792 15540.95737 10945.49375 11710.01432 11082.36238 11979.82012 13000.8892 13395.39924 9031.852011 9516.097038 7971.151349 11240.77689 7170.567855 8620.702755 7175.942269 6595.185301 2217.716623 4797.013894 3957.319684 6303.620494
3-(p-Coumaroyl)ursolic acid 2398.612597 2578.724723 2095.054393 3145.703736 3327.480542 1494.736232 1514.935654 331.2901124 1785.261643 1975.929943 1741.993979 2100.830728 2411.421979 2471.419431 2101.248773 2996.283445 3435.079281 3186.902125 1324.224394 2530.397487 3372.48492 5301.351293 2311.83619 5117.413625
3-(5,8-Dimethoxy-1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid 63258.70457 64524.44881 58723.00239 64150.77595 59658.26404 60307.25478 45491.75719 45597.40759 45356.59386 46021.4218 50039.93441 47171.26149 428328.1215 426565.9751 462706.657 448042.3185 424645.9186 420745.1216 447624.9876 457544.716 464158.6727 451162.8432 446173.7854 425506.4908
3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)propane-1,2-dione 106163.0629 79812.07149 76176.24662 77476.13436 75340.8196 74370.67819 40288.96577 40305.65333 43612.51936 41430.7387 41553.77988 35337.09303 2984.052431 1143.027812 512.5508311 3070.249832 262.5619643 1803.761478 329.1878387 485.1302127 643.1284357 459.9398215 120.7645528 1246.497169
3-(4-Bromophenyl)-5-(1-chloro-2-methylpropan-2-YL)-1,2,4-oxadiazole 374.4038109 134.4300878 378.4537309 186.2575656 281.4140495 951.2643054 370.9336833 328.7811298 149.0072078 256.3165464 274.2610389 460.2492047 1165.062933 2217.441734 1392.086044 2418.397867 2779.123186 2810.303178 2665.408271 1475.23082 3423.281867 1301.656687 1943.155773 1720.064759
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid 164409.4897 81054.12847 77317.92478 149333.1928 181193.9973 174790.8526 194135.9253 210378.024 100807.7108 79173.92863 284601.9037 112627.1694 250.2242434 4736.501383 5795.100276 69.30114923 6246.196047 54.19239088 2910.570326 33.43266779 11.79971402 2337.036963 3014.693188 3265.009127
3-(3,4-dihydroxyphenyl)-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1(2),.1(1),(1)(3).0(2)(1),(2).0,(2).0(1),(2)]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol 9142.352425 5323.602958 3523.736378 12032.97936 1576.196482 1008.703541 14953.16713 570.0288516 13555.7944 37586.75137 14795.54084 12221.56765 247137.5521 254112.869 261220.0434 246105.8896 240415.4234 247182.9567 70247.81277 65838.18934 63740.29669 68101.88781 61154.40759 69738.74236
3-(3,4-Dimethoxyphenyl)-2-methyl-6-methylaminohexane-3-carbonitrile 95.12024106 15.05373042 85.56610076 120.2550894 111.3391625 160.5736145 31.44526801 80.30097365 65.94180902 55.43860222 72.50677103 66.92574854 2112.151871 2423.700645 2734.820257 2192.197053 3183.348092 2468.750649 64.81497638 124.1417864 172.9098995 48.66372434 113.8441067 98.99982637
3-(2,4-dihydroxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one 16597.73063 15089.96688 17174.47929 16444.55088 15617.58493 16732.66711 18412.18427 17288.77728 18613.13435 17707.48424 19924.5003 7717.767111 8602.637159 1989.651843 4912.462343 6675.37227 4940.745792 4869.15514 3810.585409 2483.888312 2283.935674 1720.706304 3423.996988 1047.796904
3,7,9-trihydroxy-1-(hydroxymethyl)-6H-benzo[c]chromen-6-one 13469.88014 13758.01558 12388.11391 15212.8048 12979.52719 13137.91205 18818.25677 19424.74374 23173.48552 30656.2081 12721.12265 24233.2506 17303.32844 75700.12179 57240.24144 80826.36411 54815.98882 55687.44632 98244.97093 114238.2977 105048.7413 114757.5461 95081.30915 112092.5332
3,7,4'-trimethylquercetin 2'-O-beta-D-glucoside 2805.484857 6038.732507 5271.57636 2263.843795 1256.896857 5992.726241 5543.438516 4172.212326 2470.386767 1656.962256 3300.253047 1080.924983 10972.22867 7667.472584 12979.31243 25182.77435 29889.50773 5300.933219 512.247688 2817.555488 806.1128146 1521.786974 4219.679631 1397.797095
3,7,4'-trimethylquercetagetin 3'-O-beta-D-glucoside 99146.72479 87991.64432 95359.30607 47921.4231 31370.16035 103512.8064 171153.4611 175988.667 170623.5258 165177.5609 175036.9563 166110.2938 15282.54958 52245.81402 47418.32007 64694.97729 10109.22319 38896.58319 13594.98752 6921.997563 973.7309459 1549.483044 7341.163034 711.8442543
3,7,3',4'-tetramethylquercetin 2'-O-beta-D-glucoside 7870.193437 48501.05567 67890.80038 73523.78446 88100.12783 78108.5962 156281.9709 164899.227 163344.7055 151178.5309 188148.6206 165924.2761 23218.21547 15450.17125 6401.060611 18949.25464 16895.57274 18565.82112 10256.72585 12209.58931 8660.99237 10563.3962 3634.786464 5655.444655
3,6,7,2',4'-pentamethylquercetagetin 3'-O-beta-D-glucoside 25963.27928 16698.59337 31596.75699 26609.12623 10511.53895 28856.2633 36857.63532 44682.00107 34027.56211 45851.53517 48068.01439 41466.97944 3336.098193 4434.830481 227.7118175 504.8491766 4608.779919 403.9118325 1614.517483 151.8080253 158.2268007 229.4775916 16.04731092 1054.158042
3,5,7-Trihydroxy-2-phenyl-1-benzopyrylium 1213.585223 241.5428247 874.2277343 1405.859432 1679.468554 1481.580717 3536.862776 690.4173386 3432.410724 588.0455439 4448.095106 680.3173806 3508.007461 803.1601665 43645.80121 64893.72409 68163.27643 67068.69143 306.624256 934.9640436 1294.768432 2459.650263 708.5792552 2030.693002
3,4-dihydroxy-5-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid 368.7912437 226.5711943 747.8104869 738.3169325 746.3483001 1108.571648 2531.047529 1489.963103 3276.495558 2965.670091 3543.19227 3262.907299 236.977941 140.2143326 787.9924493 584.2766768 26.65558387 145.4312402 494.4085773 201.7428549 319.8676135 215.8346114 217.6279163 30.04624573
3,4,5-trihydroxy-6-{[7-oxo-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxane-2-carboxylic acid 2594.028611 3263.27079 3003.074386 2054.349649 2181.399347 2137.344768 2562.347243 4340.90224 2143.529605 1321.210363 2405.834033 3630.138949 15114.99694 16495.47894 15366.01549 14977.24525 14586.73333 15330.9324 11298.25821 6710.695422 11230.1399 4030.56497 7842.246098 4120.244805
3,4,5-trihydroxy-6-{[7-hydroxy-4-oxo-2-phenyl-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid 129.3661968 91.70966982 126.0032003 109.4648239 149.0519134 132.8788568 102.0200072 189.8106377 44.31516501 170.47186 158.3474657 103.6144453 300.5353113 480.9832925 1146.453929 1063.669256 581.5135872 1356.550565 2476.501038 1330.093653 473.6830235 2571.975004 1898.29774 984.2890964
3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid 4255.494388 3463.521025 3747.312912 3788.41626 3169.5238 3650.684585 2381.623723 3197.524278 2769.581531 3388.55412 3327.3172 2269.312343 587.8702519 575.4840259 315.000176 165.246568 404.1363133 132.2092295 86.73055207 62.31976548 434.5682068 45.06737077 103.5127287 172.2881898
3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid 129497.9102 140020.6867 135141.2146 146721.4655 135816.0912 120214.7464 67953.88155 89023.83787 87622.98243 101651.4828 41082.85962 93857.67165 5870.079566 2739.450872 1504.497735 1058.507768 3880.575281 6291.82209 429.0875813 1080.500606 2372.04948 105.1265605 6518.66296 893.399532
3,4,5-trihydroxy-6-{[6-(3-hydroxy-3-methylbut-1-en-1-yl)-7-methoxy-2-oxo-2H-chromen-8-yl]oxy}oxane-2-carboxylic acid 27265.41423 25336.87236 25462.68462 26070.21069 22402.55974 23502.23781 64943.0286 62146.54234 64880.27498 55976.94224 63966.97237 66865.02125 163.7520688 151.8841357 179.6484967 211.0069557 2436.498185 1009.775049 475.5802081 1327.650135 2105.08298 770.692848 2818.066773 1639.762526
3,4,5-trihydroxy-6-{[6-(3-hydroxy-2-methylpropanoyl)-8,8-dimethyl-2-oxo-4-phenyl-2H,8H-pyrano[2,3-f]chromen-5-yl]oxy}oxane-2-carboxylic acid 2550.942706 2943.248038 3424.829537 1340.070117 3094.679592 2448.127341 4594.076138 4376.667607 5207.945606 4872.913577 6530.641979 4897.381101 15348.91073 16255.70101 14831.66198 40738.29189 15026.04366 38328.0665 21200.29877 10296.38062 11157.91843 18100.80944 10570.50586 22573.76432
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid 2242576.609 2216392.108 2226841.693 2380764.197 2142504.927 2230511.595 2036507.88 2111432.551 1952297.524 2027680.117 2163489.872 2056811.288 705452.8587 695850.4119 668721.4709 783243.9028 661545.9502 688949.9755 264519.8871 254805.5206 261380.8432 272623.458 259578.9341 281971.9598
3,4,5-trihydroxy-6-{[3-hydroxy-2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxane-2-carboxylic acid 114611.947 116765.8625 104620.0216 127900.0817 114616.9966 118587.09 115903.8448 109946.3843 103206.8232 106582.4884 123167.5329 106717.3001 1115446.226 981413.9859 1030630.853 1075287.046 1116727.096 1042520.953 1989360.513 1972390.575 1966887.549 1897408.876 1762999.672 1896952.112
3,4,5-trihydroxy-6-{[3,5,7-trihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-6-yl]oxy}oxane-2-carboxylic acid 12253.85362 14308.57473 9005.298348 6958.11136 9716.008105 11280.0967 11132.60244 11121.98287 12073.97322 11104.36491 12934.08274 11583.0578 17243.20138 13750.03699 11465.61538 6323.493916 17401.75768 17400.01889 9204.152862 9691.66517 24869.36566 8557.764017 12043.12742 18486.10449
3,4,5-trihydroxy-6-{4-[7,15,23-trihydroxy-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1(2),.1(1),(1)(3).0(2)(1),(2).0,(2).0(1),(2)]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-3-yl]phenoxy}oxane-2-carboxylic acid 26293.24285 28008.61279 23750.23367 27492.88095 24584.06425 25685.23088 13905.72802 12991.76932 12360.24984 14631.99944 13056.40729 13798.80321 662.1923622 1508.696517 376.3706229 1295.85048 247.0542474 557.9697408 262.5560738 237.4408743 106.6317571 185.8505949 60.43888435 277.8040172
3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-1-en-1-yl}prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid 84298.59257 97609.10518 77674.43928 98920.62906 87827.45132 71154.80141 100724.9927 129450.5267 106861.4417 25712.29141 33453.8268 98109.04868 44729.58866 943.9412952 69953.32088 39357.06155 56709.73913 66788.84252 1895.481004 5923.93693 2262.542794 4886.540456 923.4232629 4824.236291
3,4,5-trihydroxy-6-{3-hydroxy-4-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid 2194.279442 1649.003171 322.6697076 1725.791641 487.2641522 249.5683806 583.8803206 1104.436823 1730.727612 1012.716094 185.1991479 2595.34053 21292.15483 22872.72871 19592.30239 23299.50798 21549.01377 22676.88669 27973.72634 4140.968642 12772.62336 26329.69186 27397.14325 29145.25468
3,4,5-trihydroxy-6-{2-[8-(hydroxymethyl)-8-methyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-3-yl]-5-methoxyphenoxy}oxane-2-carboxylic acid 1875.339336 1222.530668 2808.669007 6472.158555 7733.070379 4293.683214 3039.302561 1651.916585 2981.920558 2602.584931 2523.310481 4288.278554 63326.53685 61457.7324 64947.69103 20390.45471 75628.9752 70937.56836 182299.8335 183624.7967 131408.8188 180761.7775 138352.6206 194284.0993
3,4,5-trihydroxy-6-[3-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylidenebutoxy]oxane-2-carboxylic acid 4492.154533 5110.068433 29598.05993 3558.384728 2313.431564 3283.079505 11277.85102 25658.15923 26991.13626 22768.87438 10980.70611 21298.85495 164891.7516 18425.38945 162805.9467 162094.6076 160342.9293 152570.7806 14498.12508 13656.42306 11702.96464 13207.45986 25002.70122 3910.39293
3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-2-yl)methoxy]oxane-2-carboxylic acid 135364.9086 138376.9236 138302.3007 140339.4275 139988.366 168747.8707 96663.92782 90661.70785 96746.31767 94377.37408 95291.17957 93339.00253 201695.233 195779.4994 191705.8891 199553.1528 190931.7171 189175.4966 59379.87796 60009.06788 59865.15897 71120.00662 57802.99177 60314.16403
3,4,5-trihydroxy-6-({1,8,16,17,18,21,22,23,34,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0(3).0,(2).0(1),(2).0(1),(1).0(2),(2).0(3)(2),(3)]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-35-yl}oxy)oxane-2-carboxylic acid 20033.22544 22585.60102 22722.9057 24847.0122 23988.01439 25113.09532 37655.13672 40998.73098 46152.66324 44248.74655 48646.41389 52666.1289 246.4722491 313.9413261 1195.189591 1467.794203 1798.877478 1861.43209 1015.849226 240.7676095 853.0296209 1602.463819 853.8886746 1645.875551
3,4,5-trihydroxy-6-(3-{3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)oxane-2-carboxylic acid 11101.90269 926.62343 12361.60043 12956.42333 12677.88442 12987.52631 10943.23476 12412.92874 11443.1646 12360.34146 12169.57257 12303.2432 336.8757543 454.3584761 587.2523648 462.9525557 115.5465465 27.49447294 198.2010344 50.35286175 42.44170989 242.7951715 637.8460933 123.9904334
3,4,5-trihydroxy-6-(2-hydroxy-4-{5-hydroxy-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-2-yl}phenoxy)oxane-2-carboxylic acid 6362.037238 6307.582506 6140.75758 1065.355335 5920.971925 6616.593968 4611.292974 9027.282435 3863.823976 3867.152366 2587.832962 4610.074731 831.8898373 832.8848442 640.2071636 1213.553765 946.4834182 1632.800727 407.4606645 280.1579203 102.7191255 384.9806923 596.7604316 727.7202405
3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-[[2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydrouro[3,2-g]chromen-9-yl]oxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid 9875.108667 13445.69077 12497.54 15644.74555 11221.74284 12586.71905 29417.82457 39979.73255 33983.46859 27862.47456 34309.95779 34718.51586 64.38939662 675.1871389 152.2051365 109.8062907 1060.724556 618.3722726 358.5963165 168.4469502 145.0038721 46.13610667 125.4721765 40.53068313
3,4,5-Trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid 67305.73701 65419.48587 61359.8426 57388.36284 59463.01782 64305.58934 48286.59573 31589.78483 49165.15617 61075.06007 44303.15556 104060.8434 34143.81696 35581.91859 8841.986754 15539.22493 27799.26231 36892.698 16778.40274 16237.6296 10453.86328 3372.129602 13048.12531 4725.392978
3,4,5-Trihydroxy-6-[2-(3-methylbut-2-enoyloxy)-2-[9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrouro[2,3-h]chromen-8-yl]propoxy]oxane-2-carboxylic acid 10909.70074 7153.386419 11497.25889 7759.51504 13074.69079 11612.60289 2509.065243 6535.989027 11550.73237 1328.967042 7658.077851 10479.5889 857.2360374 9.786331646 1112.381882 13.26006696 906.7918808 1068.568102 362.331438 479.5821488 219.128273 634.0310524 325.6591761 418.5046246
3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid 14.36868501 371.3008035 84.52181219 109.5617298 23.66601752 33.38607897 1311.706017 31.69570863 1895.69497 28.08731759 26.20194944 1331.055887 7214.16172 6177.232201 4671.774216 6778.80494 7282.012432 6009.878768 37674.15949 39160.18017 24279.23941 34780.59813 34504.37843 38139.92675
3,16-Dihydroxypalmitate 3780.031735 4790.485175 4517.790613 4061.452902 3631.359231 3193.249816 4572.332711 4073.637033 2955.0649 3486.52507 5079.255168 2839.319679 2547.920159 2271.801426 2487.527573 4278.343876 3078.849888 4268.842244 3403.454961 1531.085995 3008.328183 3083.812692 2822.024642 1938.244855
3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA 8130.390095 13582.74654 23411.34489 15580.39263 10969.81768 6381.978332 3987.081665 7926.306913 3568.595271 2675.480851 5517.712696 7237.53528 74090.72818 60796.34058 63116.61136 60605.34471 48656.29113 56346.1545 3522.753543 8335.159541 5297.660105 1026.626755 5279.052104 1612.007949
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate 568.9372289 951.5211685 946.0218343 774.6028428 1372.579159 1581.08117 436.4676875 1221.736146 996.5401639 988.8382542 775.6140698 1207.263954 1630.877554 1106.561173 1541.021169 1170.663226 1124.633025 859.9228476 2196.986601 2490.293815 1658.889525 2666.399018 1891.378256 1705.953339
3'-Carbamoyl-6-hydroxybiphenyl-3-yl cyclohexylcarbamate 6422.053571 7920.338545 8933.658032 7718.646212 7269.822755 7904.750184 10289.98396 10333.93937 8729.14278 10025.80335 11873.56733 9265.514669 33626.85591 34360.92408 30607.38265 32099.25063 31793.99401 28417.44253 12171.13386 11688.58157 11407.95638 11396.57458 10824.62392 12271.98588
3'-Amino-3'-deoxythimidine glucuronide 258.5103917 252.2133877 227.9182232 242.3246087 384.8570239 189.1611725 30.79279818 58.45915308 64.02833418 213.944543 940.1645383 101.0979634 16393.73265 19256.95518 42096.70394 18724.54716 7739.348093 17314.36425 8462.520754 1534.212241 5050.171855 3806.606375 7563.72569 2935.013933
3',4',5,7-Tetrahydroxy-3-[[2-O-(3-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]flavone 27753.76893 22927.46019 29969.76784 38577.18101 29360.45011 24664.70077 26952.34411 9992.573477 31581.97937 28259.80906 35545.63377 29177.70333 2175.94739 327.3293412 368.9212382 2003.941861 77.14398227 2056.818606 262.3774662 114.0033972 2406.338547 416.3785648 841.2487988 858.7208029
3''-O-(4-Hydroxycinnamoyl)astragalin 3252.838634 3265.671419 2246.073495 3343.113315 2706.362973 2360.51082 1219.216023 585.1297171 382.570321 1047.419617 735.489222 971.4059328 1304.594285 2266.344064 1480.556822 2357.222114 1921.503247 1298.534978 786.3990564 385.8142596 910.0466618 403.3925245 969.7076128 1073.935156
3''-Adenylylspectinomycin 16151.48927 15595.1919 15809.02981 880.3844577 15676.06801 14952.08755 2954.744949 3920.218813 3723.386395 6652.521625 3172.71549 4579.426544 829.5715628 1901.370481 548.4769656 1030.913048 358.3474126 1253.45461 770.4829571 788.5521146 1245.225502 801.9138195 600.402506 624.4982582
2alpha,3beta,12alpha,21,24(R),25-Hexahydroxylanost-8-ene 33.80403981 62.5659104 115.5119885 15.97523144 19.3140461 59.62977255 26.93064921 77.64779915 110.0092546 82.4976333 83.35764652 102.4659969 152.268176 87.32097828 115.4816624 57.12607244 125.4733978 94.39451292 1404.679425 1800.873993 1610.6762 1440.237673 1559.733423 1812.945518
2E, 6E-tridecadienoyl-CoA 6094.833914 4225.851679 4637.815893 5145.708951 3995.869053 4247.725126 5175.630523 4362.563609 5224.074327 4921.479748 3583.292329 5227.524398 663.354035 548.0601237 286.0862312 669.7918528 283.7741696 246.6103907 68.38346036 344.8549267 284.6088403 190.6143091 422.1901361 358.1046404
22-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxydocosyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 4026.536825 3916.764047 3892.779126 3539.732798 4545.133996 3925.372965 3811.295873 3597.55818 3118.336347 3919.099902 4467.87818 2651.265928 83556.68484 79045.61016 76174.94115 80157.42648 76958.78344 76702.53004 67773.54177 58378.573 65829.17983 61546.22543 60555.79129 64068.09487
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxy-5-methoxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol 827.5502412 269.9585326 564.3780125 318.8838861 346.839862 572.9682053 754.5412086 483.8558186 128.1361774 467.9886788 2198.051242 326.6025058 2095.755211 2224.023611 2536.711239 2120.452711 2723.119407 2268.014733 2607.563747 1779.788665 2390.469151 2496.569416 1306.111036 1707.418472
2-{2-[3-(2-Carbamimidoylsulfanyl-ethyl)-phenyl]-ethyl}-isothiourea 84479.03141 91407.16279 87831.50667 93097.96508 89807.68188 87292.19389 114597.6337 124211.3985 117687.4186 116843.0744 133681.2332 124366.0948 2759.78753 7220.460436 5921.709929 6662.800104 3062.3236 6322.611638 9850.065657 9103.816733 10108.13261 6463.705182 6948.80941 10092.64192
2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-4-methoxyphenyl}-3-hydroxy-7-sulfino-3,4-dihydro-2H-1-benzopyran-5-olate 161643.4499 167105.5209 172787.3964 176843.2272 169092.4291 167154.6304 179462.9806 182784.0355 167865.5906 175639.6014 176165.4544 167694.0222 707.6435051 1565.131603 7722.398187 122.2979655 7313.896742 195.746106 82.56421431 2381.384887 2017.269828 2442.047132 1792.638843 1670.405932
2-trans, 4-cis-undecadienoyl-CoA 19313.31473 23677.41607 23669.09531 23070.08709 19776.03483 19432.31539 12814.27373 14009.14299 11778.72262 14435.42418 13545.0787 13397.71426 891.9276173 516.4663376 441.6789069 497.6910911 371.9312327 177.0861048 184.8065941 585.1010284 468.1294147 177.3135855 176.4220439 136.9998092
2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide 789.6682521 1145.027886 1338.949403 1810.795394 1359.387757 1030.421521 126.7652863 442.6274516 418.397833 503.5199712 434.6707627 298.696713 3308.886479 4848.283317 3444.619761 4485.972638 3991.142323 2590.417488 628.2823177 328.4719192 402.7151241 578.7223751 231.4340844 370.5248804
2-hydroxy-N-[(4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide 49188.50749 83966.87067 62770.1922 33404.48143 49520.74111 37648.86779 101655.1221 107059.6204 134134.9661 125753.8346 158045.7425 120870.6083 52.58975253 184177.1071 7123.585119 12508.99109 43901.03959 38375.58659 33147.35607 3850.30358 36122.89949 29799.05214 5356.169988 216.767363
2-deoxy-alpha-D-ribose 1-phosphate 45.24428211 308.8019171 209.2214118 450.1544428 391.1020477 148.9190164 304.1856509 40.03990093 101.6630732 89.93432723 89.37934093 183.6860461 648.4877528 375.5594076 489.4496017 1604.955782 546.5475167 740.4327561 1852.844891 1671.136131 1584.006921 1518.770872 1085.946677 1342.530676
2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-one 1011.7437 1855.456652 6032.904314 3116.534475 2166.035553 403.6515486 31885.7007 32350.36299 28469.92388 8753.327107 10292.09221 9075.077749 84187.20545 82790.84152 76945.98518 109740.9038 87291.02257 85837.34539 79292.73297 89686.21228 84866.36295 91022.1064 77447.35823 95740.85682
2-azaniumyl-5-[[1-(carboxylatomethylamino)-3-[(Z)-N-hydroxy-C-(8-methylsulfanyloctyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate 3799.991699 3589.6766 4619.217787 4767.575964 4421.641515 3599.903395 1621.866133 946.8253787 2153.977761 2129.579593 2305.600972 1787.529103 8234.075335 8662.852264 2207.279562 8863.0483 6649.868072 7581.88901 1927.376945 758.9616035 2252.400814 520.5519709 1726.225507 601.9753429
2-azaniumyl-5-[[1-(carboxylatomethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoate 1052.640162 1443.344915 1725.04135 1210.557874 1685.145695 1992.179297 1616.235943 2128.211927 2376.511711 3158.51778 3334.114731 2704.471069 484.9658405 503.0117333 440.3207547 432.5090392 194.5698244 487.1916884 93.4099017 87.60595745 303.5850437 225.9464357 230.1743988 159.9197332
2-aminobenzoylacetyl-CoA(4-) 11302.96156 13444.57203 10028.31331 12210.60584 11641.16333 12008.19147 3866.175964 3635.636508 4529.641772 3261.090492 2559.418845 3703.764182 143.2050881 801.7457574 91.43613827 968.4798468 406.7561832 219.5129684 259.5786063 362.3407303 195.1141118 500.3270513 435.1261582 180.5627168
2-amino-6-(cyclopropylamino)-1H-1,3,5-triazin-4-one 12295.92366 11093.46976 13324.63209 11696.13332 12275.32376 12173.67742 2607.961905 4830.362564 4179.401008 2130.562497 1373.833255 352.603367 46960.30012 47360.63336 44849.48645 48149.71726 45781.3591 45077.16221 37484.89289 34550.76037 35822.60832 35076.2453 34710.40248 37148.4158
2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid 15113.66824 11812.627 13514.33996 19539.80316 26570.43584 9987.082125 47558.71984 49357.03884 48589.67821 44720.03098 65740.07844 64420.07897 1958.718402 211.3835183 1527.6521 1165.485064 114.7887229 395.4539127 423.5523802 499.3022648 394.7451002 15.812695 375.7071086 189.0200591
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 4009.720284 4483.102138 4246.029893 4306.254127 4172.968771 5056.851691 5583.821998 6197.708024 6722.941411 6919.67254 7354.380638 8144.47202 297.103977 87.23778392 122.3378673 48.0491746 178.6326893 59.9762498 150.4120319 77.52622113 28.11393638 254.2326047 315.9518372 305.6640289
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 217.7591938 382.0561022 605.0720624 168.3952228 289.3386831 312.3643684 513.3469303 599.6287363 485.2915728 412.4704778 566.0111219 317.1383297 5402.872133 5097.138867 807.7434147 5812.981204 5829.434249 5695.579096 2484.199331 537.6508561 341.8345812 1216.435139 2473.278311 1131.861548
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(3,5-dihydroxyphenyl)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 6194.201625 1776.508733 4693.644212 4026.411837 4152.263055 3832.731333 25261.12178 26425.2404 26450.3863 26629.4895 24597.10414 27578.96699 1555.28625 1671.479696 2156.41352 1753.776208 2205.975111 100.7657096 506.3551623 232.6609997 786.2791188 2361.480226 677.7691661 66.25088501
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-{3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,6-dihydroxy-2-methoxyphenyl}-3-hydroxy-2-methylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid 3927.497979 2525.132598 2439.739432 2227.906085 2806.510506 2265.008558 744.4068993 556.4199411 928.4587949 763.4190103 811.6550602 556.3497053 365.6360777 267.5187817 671.2920598 457.2180781 569.4919772 1657.801438 268.816 195.2814566 87.61393836 372.1117652 223.4152579 263.091608
2-[[4-[4-(2,4-Dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid 60377.81904 59304.70462 61526.10983 25483.92247 18991.95132 26942.39558 43416.71357 50093.76035 10123.81411 20809.47627 17595.57607 3569.938689 85797.8096 75117.69883 75129.31778 75430.65615 122498.7502 74215.96024 27614.41785 26626.68379 28295.92075 26310.38366 27958.7486 46100.16119
2-[[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium 117.042062 122.141612 106.5344093 56.70679327 127.3436066 151.0539934 83.6110625 29.61386121 52.9731138 84.25040979 63.14374442 60.03658046 102.3453713 216.324882 165.861227 143.6684818 113.2534582 269.2622239 1654.152121 957.3193888 1599.393425 1840.668987 1068.881877 2129.621644
2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 45955.32593 45967.88381 46446.849 47891.39679 45847.43018 46532.04644 50813.04292 51019.96795 49143.71176 49969.95281 53213.59197 51170.48168 19413.4336 16073.28554 15678.324 14033.00589 13173.85589 15681.16741 7071.130658 4044.865407 2894.066449 8636.82059 7952.939097 3562.245981
2-[5,7-dihydroxy-3-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl]pentanedioic acid 1123.623756 1212.714504 23.98515819 1104.791622 1091.264901 1200.213102 934.3007624 834.813266 836.4848479 799.6257669 947.6494794 632.7508656 15410.02879 14541.77577 14507.87948 15881.18873 16178.79763 15297.1449 5294.443713 9509.409304 10564.71936 10746.33659 10486.86307 10648.48551
2-[4-Chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid 11889.74553 9438.582053 12008.47789 9557.189813 8750.836507 11307.16919 5948.104575 6676.965288 5165.239651 6916.193711 5846.346455 5543.034361 41.47027678 963.8399258 10.10652761 20.58891162 21.46598462 21.29891676 5.345607398 315.1972538 7.684328884 301.8908528 5.011504465 5.136811673
2-[2-hydroxy-3-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-prop-2-enylphenyl]-6-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol 28677.42185 19385.39443 25810.42168 24991.27695 21377.69433 21465.58533 58655.6564 56699.18163 59242.63093 58919.06875 61206.36418 38893.21576 54048.69436 38857.09529 49291.72524 44241.93685 51993.67163 53750.94438 65057.79775 15600.93491 1634.267403 4909.403549 35260.27031 18902.98766
2-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxybutanedioate 2881.879395 6139.497859 6864.90381 8411.986684 10138.30291 7244.441192 10184.94581 11349.70079 14866.67599 13749.115 14820.4529 18498.16404 429.2290662 469.5439124 119.4829733 29.70345755 591.5686485 652.8326055 3644.653353 268.4301175 475.2046624 613.6325314 40.63377235 650.1781956
2-[2-[(2S)-2alpha-(2,5-Dihydroxyphenyl)-4-oxo-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,6-dihydroxyphenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one 9091.381034 8497.959372 7412.727385 7426.567178 7531.409876 7202.705551 4984.479985 5333.037437 4359.486365 3687.799739 3549.70356 3366.845495 1321.159016 1408.467315 59.56658711 1012.123515 1008.594527 1091.600497 1591.693843 607.0377645 743.1786956 428.7165666 1758.214928 750.6555254
2-[2-[(2E,3aS,4S,5R,6aS)-Hexahydro-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]-2(1H)-pentalenylidene]ethoxy]acetic Acid 4610.04008 2538.707443 2924.683492 3899.347085 2743.154334 5794.864651 3942.174878 2093.829335 4883.669718 1967.22471 1469.894894 706.1306325 2420.281326 2611.694448 2700.476484 2605.515997 2254.15418 2193.759171 257.6180433 1888.147711 1095.218864 284.7980882 1093.693684 121.26447
2-[1-hydroxy-1-[14,16,17-trihydroxy-10,13-dimethyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one 581.7047476 161.8696737 328.2070739 472.0993314 344.013668 282.6245456 404.1939853 137.7783857 380.7741844 617.6045701 265.856135 265.3094973 3234.707282 6344.531699 1216.75103 5030.719445 1757.10111 1341.359044 5543.072985 4889.614672 2469.474376 4272.970633 4143.984081 3693.331332
2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine 144.3979173 30.04973742 48.13283142 2279.443505 2717.59044 27.12454458 1258.076094 2661.653663 98.65968716 57.44068738 62.75936529 890.1781148 66717.44452 66770.1667 64693.09299 65913.33174 64312.34929 64408.14529 33815.9813 31951.76464 35290.29582 32510.213 31433.92072 33752.83732
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 16879.65144 20487.93305 21939.77864 19162.50851 20094.74948 20417.48051 18446.33514 18706.44044 14506.24015 19059.23438 20320.6972 15157.93247 44509.4325 51556.42764 46801.84839 47795.39928 44813.62464 49604.96393 30837.44842 29289.19808 32474.33483 40094.97902 23593.5812 24769.01821
2-[(4-{[([1,1'-Biphenyl]-4-yl)methyl]amino}-6-chloropyrimidin-2-yl)sulfanyl]octanoic acid 19888.16863 18227.21339 21736.62605 21655.35193 19952.82984 18593.83208 30002.29239 27639.86915 26784.5136 30187.58585 27957.04734 30200.26016 1325.913517 1777.481575 3032.634248 3156.512177 1913.443831 2560.150309 1234.808934 1369.807221 3543.395585 665.4468671 1523.694643 1232.429274
2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropanoate 286.1997445 1240.199699 991.8168956 1660.2945 819.0891427 1476.679896 2923.309129 3450.906216 3197.030636 2709.938295 2563.917219 2396.772668 1316.636018 1006.418126 1565.135965 893.9617625 2149.872881 690.5877815 409.0915291 367.340425 560.0560196 534.5778825 356.9111242 340.6337377
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione 12.05470471 67.89647196 355.6141983 56.19660839 32.70748028 50.34628825 250.8445865 466.8566954 34.74618566 100.1615773 182.0635049 200.1460451 202.0072074 328.3152223 201.3881009 117.3576377 598.135135 287.7215216 631.722953 1210.264709 1651.424922 2435.361355 4166.161445 2027.101609
2-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione 59972.06105 94970.7606 102315.1727 78745.55393 104596.2812 56527.72366 66247.96539 119922.9837 119975.0869 115815.8891 62521.23606 71993.97304 68529.34573 4559.613288 5536.250792 9610.619531 5963.321359 7547.763389 3827.399751 5210.92894 4667.797928 5853.486048 3371.634743 3830.419632
2-[(2-Amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid 5578.988428 8282.715243 9026.734386 8013.874539 8756.380432 10267.15291 11105.24897 12056.45602 8550.846519 11617.06472 12978.48814 8786.178372 15602.49154 12841.6095 14386.15515 16072.86239 9274.586071 12534.46664 9773.249224 8641.945962 11231.83592 7301.09733 14165.52056 11051.73374
2-[(2-Amino-3-hydroxybutanoyl)amino]-3-phenylpropanoic acid 11903.3073 13700.56509 12412.48531 13341.94692 12805.57502 12411.66438 20533.84816 21341.58928 18283.49592 19297.71197 25893.18134 20202.5059 12765.32888 13609.88215 12415.57933 13897.38511 15773.88089 12203.17551 9314.847592 7926.334031 9355.540666 8272.25418 8690.048957 8612.629699
2-[(2'-Methylthio)hexyl]maleate 106015.339 83569.35007 93259.60247 105046.8598 88356.28271 73478.0231 43144.02488 59550.95887 46431.24637 50490.54591 53411.54179 40697.09787 52439.3602 48960.95658 46787.83621 49120.36291 49907.86656 49027.14987 36581.1278 47492.7081 41255.25471 48935.60999 42533.87435 49726.21254
2-Quinoxalinecarboxylic acid 27545.27806 28804.89462 26868.82625 29927.82035 30216.66539 26816.52399 42429.57767 38078.8249 40685.16209 37830.63641 45144.6217 40563.46822 23676.00063 26772.14787 25308.9984 22999.08339 23778.36837 24100.00983 10391.14764 3246.053387 12533.98026 12451.18976 11561.53262 13850.68475
2-Oxo-7-methylthioheptanoic acid 2514.300954 2679.886399 2578.25632 2586.329241 3114.341118 2759.430124 2913.551494 3257.695197 2882.55024 3130.123704 3048.443113 3381.297169 737.4664828 1186.324208 983.8101788 380.7292005 868.0135208 651.4778582 261.9175361 505.0695511 139.3723875 246.6523147 351.8564481 191.6121791
2-Monoolein 10258.89038 10158.62464 11227.57779 10505.91139 10324.30538 13317.82569 5817.671205 8505.469836 8340.373842 9056.950914 9712.473481 8624.961081 19080.49089 18322.49045 18828.10372 17780.23069 16880.06724 16363.798 10597.08036 9889.280666 10202.83107 9726.30042 2441.253289 10691.17912
2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol 21834.95493 19833.05178 21865.64945 21133.91366 19393.9506 21702.1506 16041.37866 16139.45017 12616.55165 13438.97212 16567.59203 14443.11404 2699.388205 4124.069725 5089.874922 4850.111365 4036.413348 5350.786125 1573.759042 2240.425334 9470.947676 2023.047576 8667.103754 2384.516844
2-Hydroxytrichodiene 5596.099253 6036.840756 6387.2053 6334.439083 6622.258206 5979.788598 7635.139713 13877.25896 8159.829785 8150.976904 10901.65483 5016.02429 22148.9388 16985.99847 7383.331848 25762.68692 23341.92433 23793.54676 22501.9218 18779.73561 62208.87034 21089.57152 24290.73313 21315.54897
2-Hydroxyliquiritigenin 1351.206666 4816.894225 5079.8372 2879.916459 1349.237118 4909.571692 4044.862885 9846.668322 2359.770382 8146.969154 7056.213873 2040.957255 121053.8263 112295.0374 116532.1653 119553.0169 126655.5003 110361.5781 65821.74905 68119.83408 68674.69855 68261.43276 67734.32432 74289.78969
2-Hydroxy-vitamin K 2571.779277 519.0430941 375.2002394 7193.721337 1501.962403 1046.682832 1222.030392 527.426769 477.66412 1336.144803 1410.825208 109.3494487 821.7883061 1249.43587 1697.449703 7499.87185 5621.026473 4655.539448 2443.982286 7974.571641 3618.419618 5196.307823 5342.211986 2666.022487
2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 1919412.411 1504293.27 1835681.135 621265.1538 2824812.725 1587757.06 1304365.714 1580742.858 1592977.893 3293995.573 4317966.522 1727754.542 939037.1505 835269.6473 554967.5564 227401.5065 588016.6023 2338046.473 1113941.054 973365.5726 1216697.251 375500.7571 1197460.513 991158.3313
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid 13032.00423 13630.35688 12173.26565 11553.80483 12242.10724 11213.98975 12759.37609 13689.34242 12428.6003 12303.51228 13261.82038 13603.15961 160999.1439 161044.8656 153866.7262 163778.8594 157258.8088 156253.4675 222306.7511 213952.7846 225320.5648 223859.2962 222629.97 229197.05
2-Hydroxy-2,3-dihydrogenistein 27132.43021 27502.0978 28740.17507 28297.4705 28932.23798 34114.11193 844.6826526 2416.362548 3481.34219 2884.960424 2717.757614 1372.748022 30672.49109 28628.31374 30674.84736 27389.77611 27400.62431 27280.57428 23962.83635 24714.53249 23394.24945 25145.53088 23718.58377 25075.49744
2-Hexadecenal 11029.36241 10076.17402 8245.177262 5783.74304 5743.955586 10312.26691 8237.288982 8028.669991 7903.767657 5195.003903 1588.309952 2152.240801 5962.886085 9239.488338 7244.431131 5078.209257 3395.118116 6403.204828 6186.64348 2131.052085 4513.29257 8999.101892 6336.676154 4001.461904
2-Furoyl-LIGRLO-NH2 1884.342437 1324.205594 1611.650242 653.6006631 1748.401102 1077.425873 2719.17002 2165.893036 2371.872494 2717.300474 2370.443885 2788.966677 45076.01989 44157.18183 43229.15058 47833.15933 44456.44525 41747.64728 35536.4714 32208.74387 37406.44763 36134.13526 34970.67714 35058.10786
2-Amino-6-[(1S,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridine-4(3H)-one 805.2552664 339.4007959 533.3966747 700.3735155 542.1358861 155.6269049 890.3968559 758.0384653 741.0150761 897.549452 1005.777953 545.3165669 5921.392411 6923.688994 6191.097337 6969.660003 6006.178581 6515.440988 8764.978201 8066.794544 9064.617975 8579.755772 8238.876822 8760.050216
2-Amino-5-phosphonopentanoic acid 69045.31567 66959.74349 69605.22967 62266.76445 5912.917259 73397.53714 44248.07308 44952.78738 38811.42686 38418.70136 44802.42805 41319.6033 77202.36226 75583.44429 70197.54649 67283.0205 73302.82787 86856.99533 27240.53765 36858.27175 20308.55933 23282.10945 27101.06266 19990.91759
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 981.3121418 1275.009133 1505.605435 1934.781868 636.865241 941.8048672 733.9404844 615.4075658 666.7580407 1555.221652 449.0188633 894.8888598 5298.135425 6699.12531 4615.654531 5903.062322 4858.138047 8830.257323 507.1791961 816.2073476 269.512881 122.6221333 345.7531631 697.1590374
2-Amino-4-[(3-aminopropyl)amino]butanoic acid 4687.201603 3587.147902 2100.152312 1366.921616 5134.676271 2243.847802 3855.43593 2140.809991 6258.763648 2204.798549 2925.946529 2596.898097 13653.49849 13711.90481 13080.61689 14115.22822 13937.37291 13617.39241 12939.51057 12370.13277 12847.57028 12655.05559 12076.41397 13591.1073
2-Amino-4,6-dinitrotoluene 249.7123468 237.7182482 362.0741207 147.8489622 186.9349364 264.3079246 112.7606887 86.37037122 360.5497749 132.754377 97.16700162 93.8682702 38820.49969 37854.92586 32132.2224 35781.60785 32705.02396 35646.71502 24568.55343 23417.46119 25298.79443 25780.44863 23218.4212 22791.56681
2-Amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoate 41.304979 22.91218111 23.64365197 3.925751403 23.90569728 25.56759003 10.83211664 4.071136358 32.66615124 11.02617495 20.98524913 23.32167981 8.748160871 44.07283951 17.42363476 26.76564937 13.20711712 6.785305509 17.83567715 5.973462094 19.44699576 29.68784782 4.72546118 23.77751145
2-Acetolactate 890.1368048 698.7628945 717.8199603 420.0562919 723.4187114 873.4324883 1128.428057 591.8592903 846.3170316 449.2452844 220.1947002 479.049419 1445.803937 4316.492684 1858.366465 2133.942033 2443.84706 5457.639379 13333.00463 7658.917486 7511.481342 7668.848479 6363.766414 7636.886799
2-(glutathion-S-yl)-2-carboxypropane 2643.241386 2840.686029 1967.979543 2729.756401 3726.879876 2938.207831 2179.401203 1743.250074 1001.932969 1428.441059 2127.514819 1634.024773 1251.442873 1139.190159 1898.205124 1898.677414 345.9865282 1488.338844 4217.061962 5341.906035 7299.429092 5363.531186 2567.865513 2173.350219
2-(6-{2,4-dihydroxy-3-[(1E)-4-hydroxy-3-methylbut-1-en-1-yl]benzoyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)benzene-1,3-diol 31650.67332 36270.75928 33375.98687 32864.52746 30610.35732 35146.4065 48930.53952 46918.13716 49421.69477 44445.08481 48952.78154 45516.24492 60069.53847 62256.55205 90068.73129 90693.86632 75024.07861 67727.94361 30687.87776 29856.91737 23385.91152 28238.86251 27255.35003 34599.9326
2-(6-{2,4-dihydroxy-3-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]benzoyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)benzene-1,3-diol 70407.17604 66659.41884 71081.00744 76600.80583 69490.56974 83502.81756 108503.9059 93051.60729 90376.65683 98771.61438 101255.173 108404.2857 203.3571912 26.52473944 7971.012969 7031.09755 169.8857202 7393.92928 63.15441854 277.4069187 4280.804079 3944.134341 4515.930892 5315.197628
2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid 1165.644531 1774.991855 1816.728648 2700.944183 1849.783542 1391.97371 617.3675997 855.5347359 1323.858735 887.2565797 1360.598912 1490.952381 22.66042376 65.74578164 160.9459842 162.8247467 192.9016843 174.6653544 102.8856429 4.973686082 117.7652495 25.21233539 25.17924696 27.41758947
2-(4-hydroxy-3-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 33937.10011 36236.33344 37923.58367 35735.06584 34413.22805 35317.88212 28141.43129 28091.80916 18326.81016 27389.90818 31445.55902 30970.19527 137304.2871 137700.8825 134285.3344 138785.3404 136435.589 142483.5139 83479.43111 75767.73023 78414.44913 73809.62972 76668.94253 81835.27585
2-(4-Hydroxyphenyl)chromenylium-5,7-diol 20720.46332 516.6054293 22572.42605 713.6060253 20786.15658 21210.61719 13871.04105 1292.239806 637.3094115 8510.021662 1774.388319 1011.185746 150041.8393 119958.6881 127244.2519 148755.324 150164.7397 138443.098 2205.303661 3865.162056 3653.498358 3799.790364 3432.612062 11431.69345
2-(4-Hydroxyphenyl)chroman-4,5,7-triol 754.2484165 14804.03789 6514.171217 6746.127627 8687.097007 10412.89061 4513.808262 921.9176084 5373.1969 4783.816858 1743.941485 5634.56926 31946.05147 31629.63365 34541.84391 29884.67976 30271.1373 29281.314 1654.366626 33722.50752 34010.51975 34348.6296 28592.66259 36700.29235
2-(4-Hydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-(4-hydroxystyryl)benzofuran-6-ol 1983878.445 1924258.825 1832061.078 1778450.77 1662979.851 1647011.503 1651419.554 1500660.459 544590.5542 1670219.248 1554836.407 1692976.749 106710.3803 89.92725984 110089.5646 117822.3417 102828.1578 19.87867197 33841.99926 71.80711432 33005.43116 60.58273122 32280.90344 34750.25351
2-(3,5-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one 95038.66079 99475.92188 183751.4196 165237.2735 164320.1682 144431.2017 3915142.101 1449801.127 1165654.624 1440123.105 1443663.687 2092438.761 445807.0617 489935.9918 310977.2873 550239.6768 358951.6685 337460.9738 45458.03067 41370.73784 44466.49262 40937.57411 39340.93763 59688.27918
2-(3,5-Dichlorophenyl)-2-(dimethylamino)acetic acid 5667.959548 2800.085661 3436.774657 2473.673083 2201.322294 3417.15091 21370.68526 19431.16924 24219.21526 13469.92162 15425.57599 17844.89497 457.4641331 463.172495 875.0557446 1084.262192 525.6207994 417.1395093 1612.594227 103.8396796 116.150751 162.9856136 1183.266885 138.0954183
2-(3,4-dihydroxyphenyl)-8-[1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 24901.66405 26553.37016 22767.80691 28792.82037 24670.00333 22030.68348 26719.83366 26342.12861 32856.98728 34712.65758 31144.89845 33426.33758 468.2480161 1129.729222 3773.24102 3124.459828 539.735886 1473.769111 774.5218837 540.851828 295.335226 635.9473656 1476.889009 1402.985248
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one 9376.519527 77595.5637 69391.43403 10428.3826 4089.63125 10459.45753 21689.98773 12719.73269 28679.86572 19651.09979 32456.65038 36738.7634 76726.91923 74439.551 95198.51444 89013.47533 93463.39867 91979.43257 40845.48144 35929.41096 41149.3306 38450.65159 29130.17122 9505.645206
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 6864.845813 4636.211619 7414.620526 6929.308314 11201.92772 4408.559716 35498.49492 13021.65319 27177.58826 28335.24411 45814.40773 3993.565545 323817.2354 170637.12 392557.0044 379950.5248 151920.74 353776.2455 11781.24456 64195.66698 44374.88405 51561.44041 59657.16462 20006.62319
2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)propanoic acid 7132.389172 5587.964828 6023.379244 7359.5343 5626.079156 6487.339617 6864.587444 7745.848897 6775.091011 6242.668883 8344.308721 14486.64655 137.1552912 192.9197731 335.5774218 162.5428353 128.1878669 101.1882422 266.9924611 240.2618534 462.8805913 59.4661659 222.9953288 88.12063342
2-(2-Hydroxyphenyl)-1-benzopyrylium 363587.6116 355121.8821 251386.5512 341486.5326 331929.0244 347561.4388 543348.1656 562751.7686 505421.0425 508804.9335 156671.8197 524165.337 401.8523165 23504.83661 647.1392717 8204.149073 24185.27182 24078.14556 510.2008412 723.0283891 255.8460339 431.3190487 123.2342501 228.0504864
2-(2,4-dihydroxy-5-methoxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 6706.363042 5368.673264 5768.584052 2179.488659 5435.264614 5487.901365 13162.68864 11709.52609 11127.92263 11765.1019 13725.06084 12776.31732 34257.74476 25982.98702 51484.2852 31083.61243 35233.04104 34019.31912 254.2557474 4053.651212 2391.288091 1754.912142 1727.970381 1210.39484
2-(1-Phenylethyl)-4,6-dimethylphenol 263905.6487 3772.235086 7645.259704 242744.5355 254550.2634 103894.5715 2168.885657 90693.71949 69592.12637 66962.52735 12835.10199 68186.19336 127942.0776 653.3295025 102721.8881 116286.454 96755.53215 73456.63171 161658.461 1706552.496 166942.329 1854838.182 154221.1303 2056646.346
2-(1,7-Dihydroxy-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol 55.03412306 20.78381975 42.97623173 15.52778344 27.7616674 40.26448248 35.55591369 74.10039758 25.55915474 14.29116356 34.24134761 91.32091004 1240.134383 1064.896359 1484.961205 1323.61611 1254.674671 1302.307848 238.4683232 151.2227227 104.5388564 206.4313117 86.18345639 261.2258355
2,7-Dihydroxy-4'-methoxyisoflavanone 511.9632222 73.16424409 890.5671077 317.8475662 1232.433818 1391.8244 1065.234561 685.7170403 1008.623986 446.518352 809.5280826 713.6443335 88.69932589 113.8294447 93.89338812 136.0512207 158.1353046 95.40652029 36.35805087 38.34005804 55.70997543 39.25072673 70.85482639 75.55406521
2,6-Dioxo-6-phenylhexanoic acid 8253.752775 950.719171 2770.378251 1806.032672 2703.17421 2364.57339 3486.303358 5924.718692 6105.984362 5939.062286 451.0428182 1524.754668 6921.582852 7802.759704 7041.373631 10105.12124 21402.85926 9656.453492 7379.737517 1464.044088 6177.02475 6381.854859 2088.872954 7188.083179
2,6-Dioxo-6-phenylhexa-3-enoate 110.4073362 158.4777983 128.3823717 235.6578765 169.9409263 266.1663803 578.6894612 1213.526296 506.2630869 776.8293457 581.7241307 733.693911 1348.734528 1484.569485 1481.38489 842.8606748 1889.954496 1943.753677 175.4651107 262.1261885 309.3726177 277.8757318 7.008683197 256.5196885
2,6,7,4'-Tetrahydroxyisoflavanone 1009496.322 1007850.297 987103.5051 987302.6892 935305.5058 954900.934 799946.0171 784472.7207 748320.6317 754323.2652 770559.2243 756986.118 289928.7891 278631.4049 276447.0618 285848.6629 265363.9028 274377.7116 115360.2816 103814.5438 109327.7762 110355.0927 108938.3109 113023.2807
2,5,8,11-Tetraoxatridecan-13-ol 1046.783933 80.42239156 160.3460323 141.1396606 918.4264508 211.0592164 386.8387729 37.2103694 205.2569211 66.41861408 588.9426808 173.2485582 13274.01341 14506.95806 12750.19562 14969.84907 13432.02622 12873.38817 15883.23617 13854.51316 14515.72392 13745.95358 14194.75403 14675.30216
2,4-diacetamino-2,4,6-triphenoxy-D-mannopyranose 46950.11581 69665.20809 52228.85708 49165.6315 45686.2677 47798.2059 33690.0037 33057.97665 30326.43887 33012.20745 37017.53627 32914.62697 24314.099 24891.84111 22506.95452 12684.56848 24511.91793 24891.62394 15755.99151 15786.50332 15571.7277 17307.54863 14701.07599 17649.21858
2,4-Dinitroanisole 222167.2371 225738.3164 231962.5559 242012.1718 225130.2075 229332.6122 223876.6408 216814.4174 219810.5848 219184.4296 237687.4925 223155.6463 176454.5812 181264.1995 171433.3651 177789.7889 160538.2175 161173.2739 156363.8788 155401.2034 157578.3438 157269.3831 155276.1198 158247.1505
2,4-Dihydroxybenzophenone 240639.3663 250136.0885 252132.8321 240427.1048 249183.7172 247349.7734 52549.14336 54490.21332 50851.25525 50718.52856 51990.16632 48958.93703 477.2069542 287.2722779 3218.358768 1347.710642 3092.316265 3297.254755 7255.819498 7125.213781 6961.977787 7220.982107 6697.112123 7443.061478
2,3-dimethoxy-6-[[(5S)-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]methyl]benzaldehyde 8905.703872 7617.985414 10807.25095 9588.490023 10400.40785 9357.633721 10921.44057 12882.35213 12868.6555 8083.389472 10373.80021 9544.671381 8851.249699 4592.061233 6774.710413 8822.099983 6123.549113 6064.171153 2544.283451 2810.074677 2141.457486 1931.944922 2547.970811 1936.321659
2,3-Dihydroxypropyl 2-[(octadec-9-enoyl)amino]ethyl hydrogen phosphate 10454.43637 11931.73542 11435.39482 11147.83397 10031.23504 16422.82219 10086.3377 10933.52179 9920.308602 9425.545987 11150.2768 8045.398333 44890.43683 45073.43009 40250.71551 44190.57897 42359.32475 42397.81715 38006.86185 40603.1009 38207.45942 35993.35777 35075.74282 14150.71143
2,3-Dihydroxy-4-methoxy-4'-ethoxybenzophenone 4068.224257 5263.349406 4690.02352 5238.847274 15705.36023 619.8833907 62360.39633 61668.90964 60019.43478 60119.96865 67386.60831 66263.39354 4347.220638 210.6622289 4641.813611 437.5389405 82.39574756 5295.235384 663.6453805 115.3920218 21.88645648 72.23937458 66.80353182 41.11063762
2,3-Dihydroxy-2'-carboxybiphenyl 4213.800182 4937.394518 3807.495173 3931.520683 4661.964498 4684.329963 2493.394107 3378.6634 3493.999375 3600.020947 3124.586237 3841.607459 464.4877678 114.4409855 215.8483323 377.4016292 321.7793814 383.2340073 38.74253642 17.285391 140.1781709 179.5296061 44.30625998 7.54995316
2,11-Dimethoxy-9-(2-methylbut-3-en-2-yl)-14-propan-2-yl-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione 216.8439829 250.0054996 233.1710171 226.2781728 176.67552 236.6166145 176.7299556 316.7795322 84.5308473 130.0572825 288.0935234 210.694944 255.6308847 138.4961849 458.9277141 114.9720321 550.7572649 551.9874093 1639.609527 2689.342594 2921.301851 3863.12877 2633.95331 4233.394337
2'-hydroxy 3,6,7,4'-tetramethylquercetagetin 3'-O-beta-D-glucoside 377.9927717 2835.859938 1107.381296 801.5979244 3939.339158 5195.261979 493.2214721 518.9556292 2135.739298 18603.77884 12661.16157 270.2021086 202063.1813 197227.9087 188528.1402 187181.6765 182732.0262 188120.6233 60580.70819 52490.0429 60628.00877 55946.8073 54462.1022 55890.10557
2'-O-Feruloylaloesin 24.29170724 729.6156551 529.2069836 1026.315554 714.986387 621.1814102 5727.098355 9363.970653 7470.048646 3451.342735 8359.301859 5771.724777 97.51415538 921.2907474 1058.474105 1147.960204 1007.055093 862.3099734 491.907223 151.9975528 111.221804 352.0913714 227.647117 391.4450712
2'-Hydroxydihydrodaidzein 231841.3645 250732.3607 252768.0221 258260.0423 240072.6171 237752.0228 288575.3967 279527.855 272447.3826 265113.0268 280832.356 265564.3118 11491.87023 1020.296474 2211.445122 2258.949508 34390.95202 21507.81603 1180.560778 3193.786658 1743.706176 1983.344218 4171.542632 1746.005
2'-Hydroxy 3,7,3',4'-tetramethylquercetin 36037.4936 33472.41797 225677.1134 18107.90398 239527.7338 228401.8864 46071.09042 66087.51715 45446.25274 44801.39192 50411.73333 51227.43668 488.9437004 4711.54127 341.144201 5993.801214 726.0828649 356.692259 114.2990958 408.7593818 229.9127555 408.5309639 777.3209978 1133.283049
2'-Hydroxy 3,6,7,4'-tetramethylquercetagetin 535030.5741 550798.7499 557833.837 623351.6479 528844.9438 577354.143 329306.401 347930.293 299374.6734 321267.6319 362185.9757 311418.6941 390.1089342 324.0986302 304.7083946 367.9019905 263.9776073 12082.41881 6794.030905 325.7349979 8021.509851 108.2837181 8441.050817 8568.635216
2'-Hydroxy 3,6,7,3',4'-pentamethylquercetagetin 45958.88195 44432.13335 45620.52875 45659.28038 44476.0184 46270.23596 83917.35578 87118.27843 79415.54091 75666.99155 88506.00377 90292.7401 5313.073775 314.7743826 88.11241688 787.742769 5164.462436 161.4221152 153.8876256 316.0011828 44.18003123 2714.347475 2141.757944 383.0084526
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate 22.84719947 71.1590826 31.14988288 126.8967292 83.46384028 9.9737744 95.81536611 146.7091607 29.52271192 197.0168901 81.91880951 74.04451031 1354.255609 1459.161718 1455.788712 1344.825063 1183.830453 1466.7032 156.6801059 70.48203984 165.1672283 37.56813526 29.78858043 169.9125766
2'-Aminobiphenyl-2,3-diol 7194.760109 8826.240043 7600.775719 4617.227698 8274.072035 7070.224407 6350.211477 5445.656018 5395.90568 5941.245888 4159.097203 5665.255763 7477.938924 8850.351005 7186.148611 7339.875921 8914.67331 7849.716136 11222.15981 10667.96275 11739.83823 10842.75669 10652.63538 10646.89484
2',7-Dihydroxy-4',5'-dimethoxyisoflavone 3148.492352 2555.370625 6161.491098 4714.819842 6092.861809 4687.855551 3005.920372 8029.511886 5695.334247 7972.443688 7739.967723 7891.003937 1322.696575 1602.593504 172.3868869 931.2991074 1717.489694 680.1978853 633.1650209 863.354653 1127.305096 1091.300439 729.3965554 976.5065805
2',4'-Dihydroxychalcone 4'-glucoside 125299.4334 128766.0774 121657.5235 129448.8508 128946.1895 120501.8779 79395.66453 82134.956 75848.81833 78634.454 83162.35852 89313.15238 7047.62809 6945.256236 7520.757635 178.821798 446.5458025 174.3969716 8025.024246 7415.026063 7161.142316 7606.783461 7319.191383 7084.600083
2',4',7-Trihydroxyisoflavanone 722.7471028 6964.662101 10070.25473 5654.551618 10374.58756 6856.768921 6732.485866 13602.75656 19410.70085 10594.41254 13297.8405 7096.320036 33108.34042 34994.57015 31407.20459 53563.19275 56576.72063 59897.41348 32327.62778 25357.99554 31799.84977 16807.36733 30941.34279 13293.07968
2',3',4',5,7-Pentahydroxyflavone 41861.9616 41426.94859 43033.58132 41060.81677 41827.71282 40466.35209 46557.88516 51997.62177 43471.74342 48504.85359 46188.43792 45888.26362 361.3349664 1805.561326 3858.48651 2684.160885 389.4175058 37.27684008 302.9800282 158.9217404 595.9853521 607.7761052 1675.223853 1979.624313
1beta-Acetoxyeudesma-4(15),7(11)-dien-8alpha,12-olide 26789.22335 29593.0634 29377.82454 19944.3383 23670.67733 21127.55061 21415.51124 14882.51588 27649.66795 24982.23173 30163.37512 33953.65417 60292.90424 43607.67426 47656.46656 38084.77332 68522.32513 77469.12468 56272.68921 65897.13318 61227.02437 62904.45843 61938.69324 53813.1688
1H-Indole, 3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)- 1756.972803 3047.414547 2743.588065 2113.457585 3412.670691 2761.215692 2008.306889 3325.741718 3019.571328 2212.119848 3841.64372 2446.510944 31577.91498 35226.20345 32411.27248 32372.13958 33745.16332 33035.46645 21169.05797 21429.0454 23594.78304 21935.68447 22470.16985 24146.16217
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 15983.48474 25780.82385 18375.70265 13020.78597 15697.43605 11657.36783 18597.33928 18353.35265 17898.72593 21347.5868 24566.42866 19763.90755 2852.00944 4959.599528 2152.940941 7915.897688 10872.0237 6460.381887 24946.91548 30152.13855 27364.89051 34026.32946 25915.12722 33120.14099
1D-1-O-(indol-3-yl)acetyl-myo-inositol 25341.6924 23979.89212 24835.99224 25467.48656 24703.82988 26065.65353 14494.07526 15548.5918 12601.00533 14582.75963 18732.19856 13592.93957 12606.0715 11483.6655 12210.66704 12155.57643 11752.53877 11966.9936 11350.94517 10546.41483 11009.24045 10080.45446 10234.16497 11296.71996
19-hydroxyprostaglandin H2 4741.759757 5301.028391 4884.693832 5493.481088 5301.688808 5132.566687 4622.867604 3227.854722 4133.931713 3811.514524 2840.725768 3869.384266 2529.519345 2339.708219 2562.664911 2307.002704 2389.834283 2366.741657 388.4488948 290.5675844 402.9177433 843.8981309 232.9729282 335.4809031
19-hydroxyprostaglandin H1(1-) 8933.165972 10385.2516 8139.11983 9365.537993 11527.18495 9496.627975 10239.34855 11089.7056 11696.63268 17931.41399 13182.78203 13167.08321 11854.20376 12260.08693 9667.785578 12674.70832 12636.49355 12343.493 9126.12677 9130.628186 8273.666557 6331.640737 10381.39061 14418.95185
19-Hydroxytetrangulol 25289.6431 13466.05035 24695.77796 25929.17166 23135.43261 14699.50463 10136.57758 9042.434964 9438.327577 9477.452876 10073.70762 10133.00349 90771.52906 87360.08741 84307.41399 69315.9001 90199.43338 162154.2176 83839.23527 82354.61565 82597.18217 85942.18467 76653.54461 51782.29616
19-Hydroxycinnzeylanol 19-glucoside 2197242.734 2197843.163 2220743.696 2289811.283 2192083.921 2224817.234 2429454.773 2439395.992 2349687.693 2389192.41 2544148.096 2446592.724 13426.67066 1998757.429 2005284.196 12436.33955 7038.131697 21145.20826 587844.7008 524718.2559 599729.5117 674493.6844 552283.5718 551979.971
18-Oxooleate 37348.75492 49732.56899 38012.69737 37903.03385 36843.18945 36412.3648 39216.03923 38962.44818 51248.13434 44514.53847 39881.06672 46800.25267 68676.59532 76764.38396 70171.72629 69775.02735 80938.10338 75707.49415 66778.74033 59381.01996 70347.76864 68868.16662 67541.95985 69420.78791
18-Hydroxyoleic acid 161345.4039 157437.2531 172922.9162 152352.2964 149824.3446 149553.3578 90030.53273 92548.94255 92524.9982 91544.48991 95812.48929 96189.12496 66616.24607 63686.44711 68280.76791 70150.40629 66653.83782 69108.56558 58507.48274 54382.07236 57104.91553 53669.65112 55634.72958 54565.02148
17-phenyl trinor Prostaglandin F2 ethyl amide-d4 2562.704898 2570.027719 3160.825429 3319.765514 2569.059797 2935.679699 2378.479588 2516.451386 2345.024752 1746.562936 476.5548231 1348.257898 1867.212037 1055.338868 1955.199758 1682.34693 1804.915581 1330.43441 6653.759326 6020.685143 6329.337785 6378.911732 6113.770275 6631.724195
17-phenyl trinor Prostaglandin F2 serinol amide 7107.361812 6989.882233 6559.441274 6896.740256 6198.783704 6961.978067 5091.718458 4556.07019 6501.565323 7054.831529 5309.666852 4518.541547 1718.305956 125.7756108 1020.909352 286.1404952 4380.485658 265.3566184 10612.93912 8506.347237 10186.34648 8782.516594 9151.883369 14869.89762
17-phenyl trinor Prostaglandin E2 serinol amide 293.9202553 273.0969529 166.5201175 16.73144935 78.79023578 39.82939453 89.43636102 307.5334604 360.041085 82.28803067 324.4328816 453.6715421 10317.01212 10679.11732 10169.40191 10622.53289 11616.82693 10288.67074 10380.89063 8710.673937 9935.950299 9929.124678 9111.781683 10053.47673
17-phenyl trinor Prostaglandin E2 ethyl amide 8395.968101 7834.618953 8427.588467 8339.990064 8823.818065 8033.150692 4730.270921 3931.7389 4332.802927 4074.981037 4154.36845 4194.480949 23872.78538 25855.13633 23889.08007 24082.05601 24160.37838 24488.27797 51785.98815 46712.18254 51287.31095 50611.81192 49611.60771 50929.54192
17-Trifluoromethylphenyltrinorprostaglandin F2alpha ethylamide 2748.215193 2334.394971 2291.115612 2797.04917 2020.619592 2169.420559 2474.175113 2435.802914 2074.194073 2122.795108 2205.489505 2290.19332 18214.71768 20659.338 18571.63422 20048.03367 20415.63672 19401.04949 15802.13076 12263.73261 14820.58586 15774.80659 14678.57157 15875.64204
17-Octadecynoic acid 56106.18729 53993.28796 61072.00572 55710.95559 50510.70684 52926.51959 33618.37517 31684.54923 31761.84625 32751.35804 33219.92944 32765.4996 23608.32355 21944.87362 23371.30735 24109.69612 22639.47861 23627.58107 19923.63619 18558.33246 22077.65594 18306.10707 19298.58362 19884.07375
17,20-dimethyl Prostaglandin F1 4190.691308 3316.610136 3174.344005 2189.938264 2233.892076 3302.073445 1443.621937 1135.067563 1833.734727 781.5483694 2184.312279 1116.111631 807.2216032 1508.569623 1213.52551 1969.477386 1137.59799 1492.29861 1514.335546 319.8023648 2257.331496 613.0821252 1935.157743 2063.606441
16-Feruloyloxypalmitic acid 887.6710186 991.0456276 1241.866987 752.8108802 1154.107434 783.4429315 1765.674133 1396.898191 1487.721346 1151.678565 2022.803095 1544.071975 161.9626349 846.1790549 383.1216379 53.5805112 172.5806386 1091.262976 2075.201713 824.4597057 1528.572262 351.2640915 842.8839385 960.2708853
15-deoxy-delta12,14-Prostaglandin J2-biotinamide 5609.808361 4001.263703 4844.545272 5426.246992 4452.378266 4566.675809 1398.510022 1327.23065 1714.389762 1799.856464 2457.36926 2121.058343 2115.553064 2301.846746 2213.039524 2239.983322 1706.15787 2027.970794 1870.909122 1787.215999 1699.905722 1561.37083 1429.460309 1731.135969
15-dehydro-prostaglandin I2 19834.5288 37536.59245 14682.33392 13231.6182 12077.00961 13328.40829 15610.14626 1161.164582 26253.80227 1552.019955 20777.40626 7787.580395 74801.83619 134755.6292 53344.9036 61662.11714 92535.02274 57955.22819 83257.6896 78759.19621 84084.15694 83445.88309 75723.88809 88331.50492
15-dehydro-prostaglandin D2 2204.52492 3011.348111 2682.289277 4601.54057 3237.818028 2835.213884 1269.510022 2899.017066 1511.430276 3643.97225 3071.788912 1369.603458 5157.664944 10003.32934 10032.51067 7021.2461 11166.818 11573.4404 17249.15333 16802.34039 19168.61397 18444.64756 18677.58644 17532.24582
15-amino-12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-3,7,13-trihydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid 7613.180599 2228.853758 4601.465868 2450.027351 2686.612229 3792.908523 2927.089355 4104.56077 4272.750686 4147.902573 868.0360825 1735.239481 705.3566326 388.9338645 536.7111345 408.8199203 36.51323146 436.3737374 308.9442423 17.19520813 35.66414677 63.47343077 359.4889862 947.450277
15,17-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0(2),.0(3),.0(1),(1)]icosa-1(12),2(9),10,14,16,18-hexaen-13-one 768.1662981 25893.11625 2565.746068 12735.84634 3010.536299 2918.265645 8486.305534 8899.180783 6163.183963 22272.63802 15510.60419 2145.216819 59593.31768 78034.61483 66711.85962 91592.03358 92683.93862 81910.01718 46269.50054 61180.36437 42473.32504 47789.13874 44820.47694 1448.000296
15,16-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0(2),.0(3),.0(1),(1)]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one 44450.3425 41862.80073 42787.69368 50701.05556 43782.27438 41542.87113 46962.20569 46023.38696 45282.48933 51525.19001 40172.90455 35322.02054 359163.4058 285152.577 342913.8978 458687.129 359075.759 452823.1927 664185.0873 613798.5571 675731.5007 591032.5353 353769.2124 631902.7035
12(13)-EpOME-d 5252488.64 5253923.95 5308667.534 5473772.898 5240156.638 5318405.22 5807704.011 5831354.618 5616906.909 5711342.574 6082076.053 5848557.666 261329.5069 233972.8149 43219.25051 12703.28919 290614.3146 197047.9938 3729294.506 17982.22467 5775.771358 3617959.109 3620442.407 13408.99685
11a-Hydroxytetracycline 27585.17702 30101.44629 30766.15679 30838.47303 26838.71034 31536.02956 33495.09142 32798.08492 27008.25511 32204.36388 32859.00884 30797.17769 88381.05209 85875.87037 84012.5664 86343.44409 84183.45177 85894.84693 22306.83262 20880.21519 21569.96493 21033.43639 21790.33552 22634.30244
11-[(2R,3S)-3-[2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-1-yl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid 94.13423621 108.6948408 115.4730233 143.4763309 117.0933094 7.957621544 202.5519508 102.2790114 152.3084629 156.562105 171.6414096 93.87367692 1073.395517 1081.341204 1371.075951 827.3438424 1055.448257 1056.645017 702.3049829 902.0600463 1038.382841 727.651145 450.9067572 318.4693603
11-[(2R)-3-[2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-1-yl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-(sulfooxy)undecanoic acid 639.9815285 682.8096595 602.2557295 721.2423576 576.377626 711.1794514 694.4148388 563.9347036 430.9075512 517.5780002 754.1011517 557.8229901 2953.022777 2736.761093 3733.515294 3087.718408 2690.73482 2979.995381 1762.611218 1707.027082 2006.629204 1854.92729 1974.100707 1591.213127
11-O-Demethylpradimicinone I 1438.735154 2472.920019 1808.433982 1340.39072 2263.927302 1211.296364 823.4408227 1328.049441 1179.859766 926.324589 1009.941743 1494.720593 375.1947851 279.1439637 188.8218204 362.6887597 326.1378174 329.46644 217.9085181 62.36300198 243.0042224 10.83990596 173.2466753 219.389742
11-O-Demethyl-7-methoxypradinone II 406.3357238 311.1431894 3555.912185 401.278374 3251.847244 3809.982313 129.6921874 37.27856184 3444.899944 51.6577214 401.9437883 2371.311792 65745.92293 67339.17903 64801.54764 65740.55406 61539.33388 58137.74898 84204.60092 85123.0001 85345.51432 71334.2346 87377.36747 92327.46737
11-O-Demethyl-7-methoxypradimicinone II 47613.27404 47626.28498 48122.52999 49619.19329 47501.4857 48210.80112 52646.24478 52860.63512 50916.6885 51772.73817 55133.39937 222.9586159 43927.37862 43312.18557 43453.61772 101.1747393 158.5361996 312.030585 3992.6257 1984.780283 4061.707167 3629.734603 3601.005752 207.0865741
11-Hydroxy-5Z,8Z,11E,14Z-eicosatetraenoic acid 3523.079641 1862.634108 2352.652984 3663.291099 2911.038476 2335.99435 3611.437664 2483.217121 3609.791159 3767.649105 4046.963852 451.1608428 2289.555859 1289.354774 1904.840602 2022.729538 894.6907263 2081.162283 3422.161939 4183.563412 4076.691492 3650.329454 5212.175375 5368.805781
10-Oxo-11,15-phytodienoic acid 49.85362995 39.8070027 36.21356421 52.36740918 818.633169 285.2670428 25.54014415 29.14959996 38.23822673 285.1380433 320.5534322 78.93662616 19118.6895 20260.6671 17596.83661 20635.3957 19256.74007 19191.58353 20190.72356 18156.41233 20125.74799 20063.05793 19431.74628 20461.86921
10-Butan-2-yl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione 1489.569497 2989.061248 3259.518 1283.45906 5333.122188 3335.354413 7785.762891 4098.438927 7133.823106 3309.717435 9308.709812 13284.88359 6015.372184 1931.986265 4286.443713 2828.472174 6629.268652 8558.706682 3859.228424 3610.313664 3563.237173 3265.565904 4950.769517 3604.81858
10-Acetyl-3,7-dihydroxyphenoxazine 6375.208977 9304.91496 7645.468138 2025.521505 6762.307756 4953.813465 7516.228755 4369.833774 7678.599816 6768.186542 6787.107603 7603.996937 6211.734858 1719.798001 14716.2272 11773.01478 3880.736637 3982.912845 7677.554068 5468.060445 3994.103292 5995.370615 3327.890934 2035.331776
10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one 8619.418047 25061.48536 27932.06676 4722.339743 274.9515776 7193.41989 43048.21962 39996.7989 25041.05886 39847.85572 41122.22672 31198.79606 347683.9893 298418.9419 332046.9896 304603.7965 351731.5971 274744.8643 196485.6842 169753.7312 196224.0766 172041.8488 184095.1528 195217.1322
1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 3397.719188 3819.513493 6237.80942 6614.283343 6012.94648 7426.707655 3064.240037 5413.233811 4368.474934 7099.486338 6213.307608 6670.308126 2406.938437 7501.173986 1874.394882 5364.97974 7947.458402 3042.124415 3396.423641 1055.052803 2013.828347 1803.812648 5994.846384 1198.028722
1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 9.538965356 94.75365897 28830.38113 2788.277744 3868.668088 3936.808732 2558.084389 2153.507254 4137.574521 2264.705697 2902.352524 2518.637237 2471.078634 11276.11257 22560.35363 6987.074017 12574.50066 7022.658676 19599.66269 11723.32393 8490.422097 18338.60807 12409.49908 15307.98372
1-o-Sinapoylglucose 109848.6073 110272.3126 107792.4262 113720.4501 105656.0821 109337.6653 153017.0397 170215.607 148296.5927 143319.9149 167882.1554 157702.7113 680178.4058 657558.7719 651981.4219 663026.3116 617397.5594 620447.223 273234.1738 254216.4429 265905.0964 266649.1601 282766.8125 272990.3773
1-hydroxy-5-[[(9S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-3-methoxy-10-methylacridin-9-one 64894.2106 65991.67069 66782.12105 66206.86057 72011.06034 67692.36947 73603.03083 72399.96277 73031.02713 69647.54827 65921.18262 68243.73339 280.398618 221.8620766 4313.069619 155.3034684 682.5107385 254.9942283 1862.948216 2067.185732 755.1891684 1337.083363 771.3004843 2680.4861
1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate 1727.230458 1981.259983 2490.226444 2342.653325 2337.497745 2372.081845 2398.512615 1898.811027 2247.882767 2638.662489 2827.669728 1829.489102 1955.521471 3324.042854 4498.551845 3575.943534 3177.903612 2511.775216 2372.758589 2133.046043 4061.27933 3268.416349 3640.20451 3323.969109
1-cyclohexyl-3-(1H-tetrazol-5-yl)urea 1654.742766 605.2157904 812.4224079 2272.714699 1750.928655 547.5770034 184.5282088 400.8467634 677.7469943 825.7031776 975.7689982 473.8839768 13137.64684 13581.61498 13113.10012 12767.84151 13183.89738 13062.23785 4746.896011 5040.002064 5118.092871 5109.686089 5009.289522 5149.078378
1-alpha-Linolenoyl-sn-glycerol 2497.745063 18850.15924 6066.115958 20981.39749 23930.90878 24341.85134 76862.53899 3919.069563 11749.32027 2595.160737 3404.902956 13686.71382 309532.9638 29743.55888 48267.67088 23015.04742 113592.5626 31553.34975 43566.54744 86912.95205 50136.00134 97925.80349 44165.94311 46467.23142
1-[3-(Trifluoromethyl)phenyl]piperazine 45.86414169 2180.589311 247.8855485 225.8268543 79.49812273 2179.280483 63.99152769 1868.955468 182.5837648 2431.973869 2614.269221 161.291381 14104.07937 13899.34511 12520.07459 15375.18607 15388.81167 21719.11122 92932.16947 60346.90208 94139.02408 62021.86231 60332.93123 93615.69064
1-[3,5-bis(trifluoromethyl)benzoyl]-N-(4-chlorophenyl)piperidine-3-carboxamide 9720.941714 9823.975889 10087.00646 10443.39491 9747.750068 10477.84 7591.123666 8833.661622 8310.130899 8948.76508 7567.141049 8286.198079 232.751127 157.9307659 48.17740528 91.72884775 259.3919722 515.7150396 228.7610723 228.6032442 229.8807953 280.394569 39.72224433 477.8225756
1-[2-(4-Chlorophenyl)ethenyl]-3,5-dimethoxybenzene 29325.87941 31454.67448 33379.42018 34184.64794 32027.34766 30182.52544 34089.25384 34095.08354 32565.15453 32463.30023 35846.74755 28946.05851 184144.904 179013.8095 182507.6774 179697.8704 171527.7705 179379.0002 18127.26767 17846.49691 18502.63564 18875.82017 18094.24171 19144.12221
1-[1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone 36129.94956 54890.8512 31147.42407 58454.83516 63515.09163 61929.67029 110049.4611 128028.4291 126491.5558 110720.7833 123898.843 109894.2591 303.4136711 394.1360117 2749.378511 592.311633 433.0596332 491.03394 108.9626514 121.6908609 57.7412698 83.66255788 886.8358342 536.7456345
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-5-sulfanylcarbonylpyridin-1-ium-3-carboxylate 123.4679134 197.6762974 144.4679942 194.748994 129.256648 183.0995522 166.711395 185.6445272 253.9441947 152.2092536 200.7509845 314.0823174 3145.875336 3985.112208 2773.867364 3142.382531 3547.047796 2378.780023 4228.699053 3385.779936 3646.587063 4272.910446 3584.281209 2569.163754
1-[(11Z,14Z)]-icosadienoyl-sn-glycero-3-phosphocholine 814.3896949 967.2563321 1183.553826 1505.340353 23.02579545 787.0015411 114.3503439 61.11369656 182.3036099 621.2663894 33.64453844 67.17346096 2949.493476 4327.900683 3204.870513 3396.963875 2996.395276 2596.148068 13979.89944 12701.28354 13938.13224 13318.10018 13213.83803 13496.67377
1-Vaccenoyl-3-stearidonoyl-sn-glycerol 2653.207348 164708.6294 26651.75946 933.3030942 24348.69083 28107.19629 19398.90205 18780.18312 14140.3954 20909.9877 18738.50347 18069.44362 2373.06077 118370.2177 27758.18585 41324.62387 50619.81027 45964.33943 4326.337147 22349.46299 44537.44146 38304.34029 36286.22831 40983.01418
1-Vaccenoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine 123.3330624 404.5045472 556.8344397 330.357333 1174.770742 1138.632558 371.2821125 448.9175863 1312.073655 641.4471858 478.6515225 860.6480642 3576.322034 15135.65754 15466.14742 19444.18206 38533.16738 22098.62485 14527.64623 6018.054613 1077.15744 1871.164079 1238.109373 2074.659157
1-Tetracosanoyl-sn-glycero-3-phosphocholine 9.663452855 3419.348786 16.01363659 36.44495559 3891.322811 34.2360609 2024.934658 2357.842385 3006.273085 16.565955 2648.629252 1398.766054 36680.35218 43594.75578 36448.95467 47396.72721 39901.54847 42208.07703 60214.2076 54537.6989 56597.42831 56098.05315 53636.61337 58178.531
1-Stearoyl-2-Oleoyl-sn-Glycero-3-[Phospho-rac-(1-glycerol)] 14.40774649 121324.3309 15486.13251 25602.6874 18926.7968 21695.47317 35325.52443 42141.7335 36111.46849 37775.57026 50733.56997 37399.2644 10658.45614 127588.8737 46238.03136 73090.52861 88300.79105 72085.35727 48133.54313 50891.94878 80482.0791 74688.12716 73986.72033 78179.93775
1-Stearoyl-2-Docosahexaenoyl-sn-Glycero-3-[Phospho-rac-(1-glycerol)] 248.2580956 237.9044658 176.3409918 184.5042287 109.22134 24.92497865 538.1129965 906.0742491 176.4229191 294.0322182 111.2153203 169.459189 15509.5473 15638.67092 13932.69639 15015.93096 14751.70105 15375.06189 2809.010413 2506.402736 3091.204335 2471.184168 2636.923243 2979.68302
1-Stearidonoyl-3-stearidonoyl-sn-glycerol 772.9085571 827.601068 784.9375117 749.5677362 10.64540199 589.7659676 20.81380572 842.1533794 504.3654052 10.50455139 644.6473943 12.15048665 17769.03052 15350.55845 26315.87848 18623.61815 16110.98244 14647.31291 1048.887019 8364.080623 9632.212053 9348.218459 8764.391729 9990.079719
1-Pyrenylsulfate 47185.68048 45111.28573 44805.29854 44211.67396 43645.6928 45625.86409 37488.18659 36357.8745 19997.01833 34828.32601 32748.52213 43047.2697 1553.363581 2331.084689 2351.725554 98.02908921 1927.676451 143.5710855 1019.59657 14.28762681 696.8583792 756.9134635 42.26746164 304.1500107
1-Pentyl-3-(4-methoxybenzoyl)indole 103787.6725 101336.3716 138735.8121 144330.4872 105567.5851 138076.5938 92069.00328 84958.77337 117371.0022 143.3945027 86141.39458 122843.2428 281540.32 272891.1602 288947.4972 307118.9577 262961.4864 277625.6418 725613.7332 735057.17 781332.5018 783052.7929 744482.6765 795363.7954
1-Pentadecanoyl-sn-glycero-3-phosphocholine 5228.905395 5397.750561 5468.243779 5908.763122 5658.981857 5137.578955 5350.76157 5519.449308 5194.837338 4903.608263 5639.422725 5400.731703 7382.25513 8799.292186 7685.167025 9835.898173 9655.407581 8414.342556 5979.85555 6389.116851 6376.55124 7022.249503 6173.746215 6944.917462
1-Pentadecanoyl-glycero-3-phosphoethanolamine 4952.180661 4310.977121 4567.120655 5038.960999 4846.18692 4892.149712 4718.916303 4775.46158 4632.521424 4770.027206 4539.089173 5733.357623 9473.857596 10116.17478 9451.320199 9294.054929 8985.696895 9487.36711 8380.786865 7626.593299 8496.160891 7905.030906 7832.506899 8243.575382
1-Pentadecanoyl-2-tetradecanoyl-glycero-3-phosphate 20563.35552 8437.852896 8181.035665 9314.615344 8766.69574 9432.714934 7888.966636 8123.415602 7368.029228 7776.269955 6798.962459 6661.593523 9815.969767 5259.672159 7666.156934 13841.27731 10410.31808 11131.12476 4929.722683 7471.101291 8105.941948 12336.35338 10279.08688 17742.58506
1-Palmitoylglycerol 3-phosphate 1981.437864 1402.450293 3204.052427 3339.49638 856.5402409 3066.161605 7797.431584 7102.553255 6802.770309 4222.1005 7633.031197 2528.134542 82685.50397 78473.30783 74690.94288 92519.62545 84917.17698 84319.67006 290754.1611 292480.1447 290622.0527 291035.6101 264446.423 292911.2755
1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine 60.55082894 844.7580804 1058.185105 438.1508856 144.3127453 1007.002636 714.0783959 74.67984962 736.3028237 866.1194099 959.4266298 458.6708046 17855.6836 19885.31608 15869.93398 21166.6585 17579.74644 18981.02792 24492.98261 20401.19728 21582.93624 20962.78451 20393.31742 20476.56701
1-Palmitoyl-2-acetyl-sn-glycero-3-phosphocholine 1117901.617 1161179.493 1159179.763 1200484.646 1113341.543 1134327.609 1141865.076 1184764.582 1090974.253 1065222.744 1286845.403 1179141.554 3116451.764 3181150.511 2828278.514 3246425.28 3152197.799 3038933.219 2859919.194 2606122.653 2947644.057 2754408.274 2715562.994 2901125.457
1-Oleoyl-2-myristoyl-sn-glycero-3-phosphocholine 56.43897131 298.0888413 240.1677624 257.6590789 114.6276653 54.76176836 142.3345702 189.1505091 151.2517809 186.2004668 5.614768362 112.4413732 2964.963909 3302.066415 1443.216928 5712.917313 6295.736614 4496.573069 5079.545854 6463.549273 3485.85389 1702.086186 2838.023245 752.7462419
1-O-vanillyl-β-D-glucose 81269.25293 91644.75074 86609.67973 90264.324 91002.27533 86189.90784 91166.5236 87770.5019 83529.80735 87352.67956 90677.94107 85330.9199 52059.64841 39804.77065 48048.82456 40548.38253 43354.78538 62621.38851 15822.28032 13816.01721 16198.23812 8202.502141 13180.76949 7633.158015
1-O-Sinapoyl-beta-D-glucose 26289.06741 27667.36444 26141.93912 28511.4631 26209.57403 27175.0016 74750.10784 75978.81215 67739.04312 71157.57217 81035.88532 75973.99965 447984.4199 434832.5048 430753.9234 441328.6832 417237.8591 422035.9875 102917.3799 95347.04219 103210.355 99994.58223 99239.20202 103591.9757
1-O-Palmitoyl-2-O-acetyl-sn-glycero-3-phosphorylcholine 643687.9125 653730.5342 693632.117 729055.4572 655997.0705 659499.6936 688895.7369 696401.513 642820.8573 656536.6909 743545.743 692917.1189 3152780.643 3048004.492 2927931.056 3164742.013 2985561.146 2967736.273 2405140.436 2179973.126 2407178.846 2350062.637 2342923.528 2487266.104
1-O-Hexadecyl-2-O-(2E-butenoyl)-sn-glyceryl-3-phosphocholine 598.8455465 800.5937449 721.274651 1202.434609 799.4690767 797.3779889 1121.220808 176.5707983 396.1040351 669.9079175 581.4548032 427.0125114 12717.76422 18764.48887 16372.81448 13752.49205 15952.58128 17996.32691 16705.3161 10677.4903 11259.01846 12276.95464 13983.83961 13094.56183
1-O,4-O-Diacetyl-6-O-[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-2-deoxy-beta-D-fructofuranose-2-yl 3-O,4-O,6-O-triacetyl-alpha-D-glucopyranoside 6342.807181 3912.283643 3744.888432 3991.540479 4014.996778 4105.728688 22904.48573 27997.82103 27437.23645 28489.7077 21220.86151 28228.64877 19704.03105 17478.55737 22109.12416 17865.24379 20221.11516 19037.49441 118735.3411 100935.4416 97639.75084 103325.3271 108409.941 69751.12139
1-Nitronaphthalene-5,6-oxide 9314.335062 8991.014044 8662.422723 8870.628563 8828.210581 9658.087764 7487.255388 7380.620664 7457.799028 8165.442901 6915.860947 8256.253633 795.2758541 1151.09437 1048.585638 1007.702272 1191.647542 895.1996725 502.032896 188.661045 524.3543544 505.8606632 440.295098 96.04492857
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene 943.9852859 1412.421192 874.581348 1586.768816 1350.496782 1386.062853 3154.790461 3236.766354 3244.799586 3958.504518 7385.106219 4750.642298 4457.990316 2916.984334 4807.827612 4566.571736 3853.705813 3821.055186 350.2462202 382.1343506 638.4243235 550.4356439 525.3695976 388.9561333
1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone 17141.96166 16190.90059 17594.12684 22368.77106 12990.31236 29072.26156 37791.51797 16428.65466 22788.26956 36414.28259 38076.69054 35586.74263 148597.0669 144886.6017 153169.2926 152118.7147 142168.3768 144574.7343 92765.52349 85835.53213 91230.6799 83449.93625 80201.6268 94114.23258
1-Myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine 4344.674174 595.2840023 986.5705199 312.0198862 215.655138 1033.974158 2588.977765 3064.273197 3165.767303 675.7418188 2464.861487 681.9395225 10021.45196 8859.568444 9438.24444 10060.26701 11103.61985 9967.0703 5112.97613 4499.379861 4869.358885 4461.772305 3938.174874 4747.270304
1-Monoricinoleoyl-sn-glycerol 8348.413976 8051.725265 6986.495144 4849.07687 7357.006506 6443.704854 6368.646774 7639.798186 4237.754377 6634.01379 6616.031879 9711.225166 7827.195856 8148.19061 7580.569162 7429.002946 7924.676472 7252.96134 9203.54334 9247.821477 10889.81926 8844.623413 7599.917895 11678.65893
1-Methyl-2-(9-oxodecyl)quinoline-4(1H)-one 1419.179658 990.66082 1420.534749 2489.019517 1199.610413 2072.91948 1308.576359 2132.854747 1280.823961 1415.862288 1223.286897 846.226677 1542.464471 2664.220525 1761.738882 2336.37909 2680.941524 1766.220143 2794.679076 2206.360123 2549.557019 2971.963456 2393.927921 2280.565566
1-Indanone 18382.8011 23399.0547 18612.23081 18290.89919 18354.82892 17915.87235 14764.40976 15420.64795 13901.23205 14755.9935 15367.1593 9427.103558 2531.297123 4357.189011 5771.937937 2806.436609 5779.520901 6046.804691 4920.197291 5375.254675 4701.839538 6492.865663 4574.196924 5480.673761
1-Hydroxymidazolam 3506.271219 3418.126741 3077.256946 3695.976474 3329.910527 3236.229485 216.9607305 179.0670605 159.7080491 227.9963227 155.160224 143.7907314 699.1154329 746.7193837 821.6304269 740.3144697 1238.281651 1268.483873 1828.299391 1678.177653 1746.497205 1489.228823 1299.598819 1679.13582
1-Hydroxyanthraquinone 357350.3988 363730.6032 372765.3538 373350.2675 370522.8671 373969.0762 421994.0832 408035.1826 414143.1001 430287.6191 450807.0527 422395.4227 968116.9728 1035430.747 976587.3297 1082886.243 1063759.422 1047079.837 1079167.22 1091814.165 1084778.354 1094792.254 1140195.198 1132056.757
1-Hydroxy-2-naphthoic acid 49392.59204 53532.49842 48400.02235 52122.07528 49631.60785 51094.60836 56488.19328 56720.18181 55050.23381 57378.47076 58827.91014 54209.43368 43424.52854 41879.7633 50184.11904 51527.06726 50428.6867 52143.52495 16889.44108 12481.16168 12189.19513 12823.80075 12172.23679 13172.32998
1-Hydroxy-1-phenyl-3-octadecanone 8321.597399 7764.275276 6864.596433 7514.952893 8313.921866 9873.018862 22841.10134 22074.0619 21502.92967 21847.43726 24112.07828 20011.04367 42492.46825 40795.11022 37719.081 40355.66143 40666.97523 37397.84624 44226.48694 40648.06676 43349.84008 38548.62622 38111.53145 44980.85585
1-Eicosanoyl-glycero-3-phosphate 18.45504007 71.82471386 952.927281 378.5776638 848.1824475 513.871501 454.5200192 853.545152 576.0998116 367.6058079 73.69587376 368.1057196 10503.59532 11281.06745 11050.51228 12985.57842 14286.13731 10708.33876 51179.20349 52445.00901 42421.12798 44344.77262 56413.13783 43297.84739
1-Dodecanoyl-glycero-3-phosphate 37398.55731 24253.8831 22913.57228 23716.75577 21527.68926 22397.35612 15398.60999 15502.9182 14553.50674 14104.87782 16851.38137 14814.29441 849.7513837 43.77685952 794.2981893 616.2513323 49.12061525 87.51396409 382.5055561 377.3774862 377.0438295 535.1969956 174.9533073 320.6952775
1-Docosanoyl-glycero-3-phosphoethanolamine 780391.0878 475113.6888 1115951.063 706698.9851 921336.2818 1143969.038 772550.5326 665878.9996 953433.7653 695131.1523 816663.3967 776771.6613 805949.1254 212329.5548 664285.2661 541733.233 815883.4273 315426.7264 616863.5917 699250.5669 684272.6472 571545.8348 588538.1174 725897.4222
1-Deoxyvaleric-acid 5578.986433 7450.367983 7427.197304 5700.49576 10830.3884 9893.271918 10714.5456 7571.287317 12344.19553 3223.941755 4169.274523 792.1489168 5377.941679 13186.07609 12712.31512 12286.35647 9105.899447 6635.052756 12015.00458 9640.164168 12105.07672 7669.976572 11178.96584 11908.88648
1-Dehydro-[6]-gingerdione 21.36345604 48.77668075 1925.65216 108.1408589 1998.894802 1475.60651 1073.567776 1355.13239 17.48839079 1692.33666 1401.175313 1098.366605 30392.44359 27096.23466 25327.55992 25540.52451 26081.99005 27233.69243 10309.06955 10529.17544 10938.39031 9771.011048 10332.46172 10716.05817
1-Dehydro-12-gingerdione 72376.61835 75186.19358 73388.40926 84377.99848 72930.65899 77533.62228 74122.47676 74926.35471 71764.46776 427664.8655 72686.67886 69600.48768 34605.65849 35279.47176 33297.51331 37655.6992 40209.84473 34801.35212 14614.31899 14869.9954 15755.94382 14899.45151 15301.87595 18497.7957
1-Cyclohexyl-3-(4-nitrophenyl)thiourea 1051.380563 2828.266692 3330.851022 3285.700686 3588.979492 3106.729591 15181.27201 15951.4808 21703.75411 22064.89597 32378.19714 30327.98149 2064.851839 2012.411674 2271.119449 1708.051967 2292.783724 2867.922896 419.0535751 1321.810545 1601.561179 767.9302378 533.7956466 1487.118825
1-Caffeoyl-beta-D-glucose 42.73683569 2207.631405 18533.38257 19093.18119 15688.07405 20668.15567 12255.79961 13327.53606 15878.53659 14083.80634 2078.081112 15082.74531 310050.5444 301336.612 326016.7308 332366.0069 299071.9979 278987.6632 484112.859 498376.4733 536928.1116 511789.2823 520129.5625 465870.5388
1-Aci-nitro-2-phenylethane 4040.161467 1641.541402 2645.149491 3487.439364 4356.633393 2965.981876 1594.692291 904.4618171 1497.407254 1547.86428 1018.923661 1427.16361 16529.53506 15695.87972 17115.03548 15174.989 17058.59168 15257.49515 6739.624239 5808.750163 6098.937596 5813.120627 5861.67672 6615.782522
1-Aci-nitro-2-(4-hydroxyphenyl)ethane 8725.95236 8243.557352 9166.846183 8039.361394 7924.993192 8624.750004 4690.528118 7332.653767 7071.702512 5939.24186 7843.170587 6583.373693 11177.03341 11704.97317 2486.064281 7989.620448 9974.136321 9239.906975 4943.600859 2702.931429 1219.797402 2828.047466 3424.736723 3593.224014
1-(tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 4097.906216 3481.731388 3285.499868 3793.324396 4083.159307 3289.576935 4618.823977 3961.225009 5032.490943 4906.236047 4657.801858 4665.234487 4038.552689 4885.8082 3091.797938 3605.735954 3555.172162 2739.953543 5736.152626 5392.504248 5320.422531 4047.891635 4779.839723 4458.16331
1-(Naphthalen-2-yl)-2-(pyrrolidin-1-yl)pentan-1-one 20840.75898 19525.08623 21741.03115 22522.8615 21377.0032 21703.39575 12644.23504 12706.09926 11567.35104 11445.5502 12520.77738 10621.55298 7676.165041 5672.492201 6394.40154 6042.620932 7083.091986 5111.487459 1997.353143 4109.011712 4699.407233 2153.261755 3284.583157 4054.499109
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 938.149684 1403.350833 1260.80654 1517.27586 838.9777438 1431.415206 762.0015293 751.8605826 320.793303 1505.027953 1238.309793 1583.363597 245.9668995 732.0507926 268.6459161 143.8083752 271.3862427 420.9258686 126.9672588 129.129666 192.6017213 13.60514166 146.8082626 62.29708727
1-(1Z-octadecenyl)-sn-glycero-3-phosphocholine 1797.050803 20.22631747 13.71877054 1102.693293 27.43749071 1984.813241 2703.019591 1980.305623 2099.925722 1908.759216 1179.073774 1306.421215 32548.12747 33983.2787 33507.80661 33882.45539 37330.8117 35065.92623 33851.50246 31206.5904 33189.1946 31464.66064 32664.80078 31824.99769
1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 2110.411596 2400.984243 2729.708976 2691.286293 2382.249086 2130.187079 2962.526188 1441.077068 2713.907547 2710.499223 2283.663753 2231.692663 24004.3951 22835.33513 22472.15369 21779.32674 17222.8016 19748.75816 30507.01019 26766.15989 31944.51013 29465.42179 29393.79861 29892.35717
1-(11Z,14Z-eicosadienoyl)-glycero-3-phosphoethanolamine 376.1130614 105.924064 484.5192017 266.880364 453.3433524 309.808406 303.619778 261.9089774 241.9504759 103.9254599 113.4762248 338.4617168 3893.740531 3249.339078 3299.263866 3677.804203 2989.928646 3289.739125 2262.630956 2715.23138 2084.827251 2131.95357 2171.291325 951.1524769
1,3-Digamma linolenin 15166.71495 3109.001695 98266.84319 12056.89088 19923.64239 18232.12482 19093.03255 12037.93945 16689.37485 15533.31422 14805.48854 15474.72179 11862.80406 466.3194606 34892.83099 23140.79702 41319.765 34692.07245 86940.64873 22581.65398 32570.73362 91419.01445 24566.68729 46856.11696
1,3-Dicyclohexylurea 2537.422954 3591.218829 2509.268515 3260.023295 2969.753796 3552.522357 663.3749262 54.76841265 475.5613815 428.0154651 456.8053157 379.9559097 791.4584107 375.6908682 200.6124988 279.97099 149.6393764 328.3799329 265.5301384 272.1332167 541.8246686 306.5432455 992.6771888 130.5032052
1,3-Bis(24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-24-yl)propan-2-one 8512.31277 7508.7488 8941.245354 9791.064082 8873.369964 9484.698652 13055.31907 8113.9707 7094.793753 7502.216575 7030.46019 7805.076319 25078.4697 24322.64818 26032.34596 28644.1164 26856.5454 25393.51064 8955.560865 9358.03683 11737.31977 10754.46061 10414.91043 9820.688486
1,3,7-Trimethyl-5-hydroxyisourate 1501.543418 2745.918342 2159.40486 2625.211168 1330.647373 1338.274916 2161.84463 2087.391498 3250.737136 1744.272897 1640.647726 718.6312869 8339.305423 8092.080072 9663.742065 8308.270471 14204.33604 7013.870523 11699.63998 12176.00033 12893.50258 12050.93321 12158.7626 13419.93472
1,3,5,8-Tetrahydroxyxanthone 15714.07676 17730.73172 15859.33777 16805.73838 15174.19526 16014.59187 11024.91899 10314.05912 11083.5631 10914.98932 11355.54206 10778.00324 4139.943365 2637.01683 5712.382488 5123.186195 4766.891582 5114.361398 2710.346426 2157.463237 3343.262171 2937.243357 1977.764949 2960.639695
1,3,5(10)-Estratrien-3,17beta-diol diglucosiduronate 10886.10881 8081.025235 10951.85135 7328.357795 10519.6319 8652.361064 11917.48639 12334.95492 9260.862226 11866.24407 19193.12374 17072.05087 451.6214211 119.634898 74.59637997 412.4754069 53.55658874 227.3639073 244.1192701 270.6879036 55.57738847 373.7596732 175.8368476 120.8810092
1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) 912.0951649 697.3279916 576.5919213 985.1474211 1097.298618 738.909397 1731.493301 3660.657462 2101.914022 2129.193561 3609.953689 1957.903733 654.2253641 258.8782896 858.6957572 794.0347826 946.2435925 54.16931134 290.110175 182.1531189 554.0908069 305.1765064 599.6730132 693.8975394
1,2-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol 12757.18736 9263.872869 13219.82776 14068.56478 12059.23011 9656.481176 10478.83685 12018.86197 10793.48911 12058.60875 10115.71488 11656.10225 15126.45089 220.5953392 197.3385237 736.1541315 370.3329906 764.685964 71.88752905 233.1699812 357.0074655 288.608105 916.5639051 199.9687773
1,2-di-(11Z-eicosenoyl)-sn-glycerol 149.7026411 74.22709085 141.2378273 72.18152352 95.02686634 179.876612 112.4830175 104.5731991 103.3691074 87.17767354 63.29762058 103.0819985 21.12424387 156.3937833 292.7810779 172.2635798 216.3880155 295.9535855 1210.136228 727.7133658 903.4204017 1801.158477 185.9347762 58.33315527
1,2-Dipentadecanoyl-sn-glycero-3-phosphocholine 90.16902214 491.2680895 315.8004907 33.82785033 61.85682827 158.6508711 85.98454131 331.2747688 567.825875 110.0970214 48.37678605 410.0241101 9534.485446 12004.23177 10457.22695 10523.10065 14018.72173 10475.52756 14286.908 12942.04316 13574.26824 13356.07456 12399.66915 13534.91353
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine 143.7762108 357.6292931 286.4144631 2146.795929 247.5357988 158.3259666 42361.50714 42534.01513 63.49426894 262.8527067 109.8385831 104.9313682 42958.3678 42538.90058 39406.46455 42107.28645 38888.46985 38955.58752 8959.2055 7457.288312 9300.517239 8459.304529 8029.361971 9335.871411
1,2-Dioctanoyl-sn-glycerol 2253.792828 1110.182533 1118.633014 2148.379528 2229.04704 1334.258293 221.2577704 2525.573484 336.463417 686.7245823 997.4724332 92.49557297 40946.33743 38255.32217 36040.12112 41848.24566 37624.68274 37103.16134 22630.27834 20738.71781 22230.74976 20959.78836 21494.71853 23003.21781
1,2-Dimyristoyl-rac-glycero-3-phospho-N,N-dimethylethanolamine 16.20236679 12.96190592 68.78515373 164.2335435 81.67469672 17.28265053 99.28455158 4.608684053 96.67052194 90.43554011 89.37818642 79.96363155 191.7658123 533.5302032 15.69846773 243.9742046 406.0720535 510.3429876 1129.602809 1258.818626 762.0952226 666.9678571 699.1555918 1239.979315
1,2-Dihexanoylphosphatidylinositol-3,4,5-triphosphate 9959.730341 7324.473385 8999.336984 7620.514923 7571.6228 6766.439675 10662.23561 13490.32671 10469.34024 8320.886352 9887.715627 10923.38324 259.4462247 156.332158 232.0038767 130.0554237 248.470145 364.7208819 407.7996803 230.507033 131.3854599 722.2903829 341.9347661 1997.325644
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 2157.081159 2456.68039 2170.93106 1597.905927 2407.176476 2342.490723 2959.573362 2109.017378 2675.283862 2200.387933 2004.952739 2480.254522 2051.57354 1470.80992 1278.958353 1573.557788 1249.761775 1295.030696 1281.340028 1497.253428 1046.992337 1143.726907 1135.007042 517.0381237
1,2,3,4-Tetrahydro-1-naphthylamine 5116.865052 7179.750072 5895.666833 6931.905033 5583.270627 5351.852596 7647.74929 8154.39001 6477.234117 8753.52686 7738.523488 8450.088994 1164.340593 918.3108348 830.0347862 929.5320046 1548.117732 788.390251 176.8231816 254.3528608 319.5715193 80.10251485 298.3253573 134.5272215
1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one 63715.95347 264.2255422 64397.43838 62.58042657 101.6258312 48.13857279 70451.06118 70737.95775 68136.57369 34.2320753 26.92214225 34.94526918 58783.49827 57960.24861 58149.51272 57487.45694 56510.64227 56780.51458 45238.66143 42748.82862 44265.71884 43888.09382 64.74799182 44240.99491
({6-[(4,5-dihydroxy-2-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[hydroxy(4-hydroxyphenyl)methylidene]oxidanium 558.3998701 264.4735734 324.5607517 350.7635987 518.1308792 477.8423743 2071.927243 533.9639585 2152.247393 1984.351785 1547.025347 2168.770871 1153.791543 1228.20699 1023.54971 1079.02158 1256.029162 1338.397245 435.1877715 444.0653467 398.0888036 244.2513896 210.4150601 384.1787929
({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium 172881.3561 169608.7506 163645.3148 166087.3901 162035.4049 156187.0511 136041.212 137182.5805 139281.1409 135002.5524 134457.2863 135618.0622 3847.736919 22003.87377 21121.5842 2413.733074 3418.887809 15986.88049 920.8455711 560.3633773 2447.197766 662.5425728 2927.141482 313.7028634
({1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-oxopropan-2-yl}oxy)sulfonic acid 5480712.525 6051584.818 6102820.898 5895322.887 6111070.549 6018916.245 7231318.884 7050248.647 6652956.898 6631977.875 6726297.19 6503112.895 54740.43342 51067.52213 46178.953 47242.32736 41469.75018 46310.55996 101336.4071 98121.95703 98917.29277 100044.9451 99528.11706 102575.1886
(Z,4Z)-2-hydroxy-4-(2-oxoindan-1-ylidene)but-2-enoic acid 42217.12903 61968.68901 45614.74641 45899.76633 45184.49409 44084.34729 47027.24606 49648.82133 48293.95948 48430.89048 49973.6212 46085.28921 669.7586674 155.9887154 270.8449865 186.0405969 399.9699217 251.8794681 463.6870123 1001.090936 939.2444658 684.5194189 1096.587119 404.6770169
(Z)-Farnesol 41222.08248 38597.01643 37578.19662 38136.94874 40374.28928 38283.45186 46489.28675 46108.77136 45934.75092 41359.52819 36666.39225 44664.63343 42771.5249 35286.89141 32161.81633 34636.3059 39994.90724 39602.51395 43031.27973 41768.70843 43368.3952 45074.42133 43651.36783 46783.28365
(Z)-3-aminoacrylic acid 25555.33466 26772.92768 25031.79894 27705.82963 28653.55207 25238.54253 25838.20365 27499.54402 26065.67552 25822.2345 28512.59072 27490.37999 141.67542 182.9814878 1266.534872 35.69090166 116.2138169 45.69959857 57.28043572 86.08870458 35.8977053 375.5001173 502.8551235 77.25867246
(Z)-3-[4-acetyloxy-5-(4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid 35062.13979 25649.47899 34581.58267 29297.47635 35396.37128 24864.86331 35803.15988 25414.84997 25126.15193 26258.45097 29531.94415 28190.63584 7000.672419 8061.579286 13180.17874 12589.15373 10750.35087 4720.169556 2236.61341 645.7367505 2079.121512 2366.156766 2335.699271 2253.459186
(SP-4-2)[7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl]-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-kappaN21,kappaN22,kappaN23,kappaN24]-Ferrate(2-) 9239.925329 8546.370947 8526.152409 8650.086378 12360.15384 10006.38037 21766.2926 21690.81873 21521.00101 20454.09812 24047.77544 22584.32071 927.009475 676.552216 961.1505437 150.5798852 563.4549873 481.6725327 2198.340349 267.0016389 1267.22922 366.6888456 265.7544372 374.3700046
(R)-Heraclenol 2'-(3-methylbutanoate) 20032.47539 20546.35505 20773.35225 22724.65768 20791.98169 21271.27456 6962.257261 7442.426915 8125.807189 7423.089129 7810.001797 7822.152042 121.0067278 110.5660876 204.9471921 350.1947721 691.3353181 103.6066669 311.9800231 75.18711493 381.5785499 793.6544467 206.5275498 742.4577013
(E,6S)-6-amino-4-[(E)-2-hydroxyvinyl]-2-oxo-hept-3-enedioic acid 154826.92 162301.8687 189065.5197 208198.8789 175117.7468 223426.2233 205072.6055 168729.9658 260681.0477 233815.1735 371166.0441 560599.8256 12474.30514 9157.184942 9073.672935 8612.897993 6035.172058 6732.693583 5956.765315 5858.711419 5627.091774 5457.027 5439.306587 5051.979843
(E,5E,7S)-7-amino-5-(hydroxymethylene)-2-oxo-oct-3-enedioic acid 147869.0814 149101.3543 155427.1419 162196.7278 130730.8269 156265.9264 168481.6976 170337.2894 163896.8454 170030.2413 174474.0148 157771.7504 366.2818341 427.3281182 78.74771154 222.6640714 101.3758802 7506.22075 3153.406834 47.54650414 106.3709496 70.27703765 92.52542789 190.2366167
(E)-7-[2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid 88053.86983 91959.89323 86942.10998 100590.8619 88485.92983 86853.44954 78205.98266 76746.76277 73410.39265 73192.71929 83220.71876 77498.41297 30718.43574 26507.05584 4967.630001 64582.74081 25304.23936 24964.1381 24364.7493 23033.10186 22643.19101 26483.90501 24569.00541 25420.53592
(E)-4-(3-hydroxy-1H-inden-2-yl)-2-oxobut-3-enoic acid 8010.416036 10126.14493 3216.542166 2848.445635 15296.41656 4587.58098 15874.25137 16193.04715 14428.21861 15487.73945 15927.15261 16917.4687 6064.310518 3760.256775 3571.671468 4245.151009 2680.9701 2600.422574 2463.80323 2786.972904 2364.289809 2520.717518 2483.111333 2758.269118
(E)-2-methylgeranyl diphosphate 24881.47947 18673.66334 29119.97998 22334.32903 16611.34217 23440.93886 18852.02341 27161.02554 22632.79582 27462.27556 20310.2646 16815.4211 830.2114296 273.4434041 33.53576481 924.2047534 142.9873614 134.262298 74.44164811 51.46453421 111.6633809 72.23093702 1051.654093 681.2355638
(Aminomethyl)phosphonic acid 8023.362526 7958.31986 7434.317696 8925.61664 8518.82412 8256.831734 8590.417649 9106.871234 8222.121624 7379.510127 9626.610983 8109.789906 222.1512883 209.8739712 141.2963475 100.0254543 49.47378768 227.8635908 489.7054094 139.8321616 111.8717521 149.4557716 187.774561 247.9123782
(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid 13879.67236 14498.70974 14389.36737 15194.24784 14334.79354 13831.45777 12614.33242 12626.79935 19933.26135 12614.58792 14734.19505 13621.72708 14732.83188 16539.98467 15275.24509 15247.54056 15433.54113 15769.32829 13357.28718 11388.71998 13823.8116 13209.78674 13247.53283 13310.38347
(9E,12E)-N-(2-Hydroxyethyl)octadeca-9,12-dienamide 447126.2173 637647.0177 454637.92 291251.8168 268448.5227 562733.3872 517088.4393 539605.6558 519770.0005 1194011.552 468944.5976 533796.6041 224894.6529 31330.94985 154152.3681 179715.4335 289615.7438 183893.8977 325771.6552 213684.8734 226708.2627 183640.8208 252770.3474 272801.0856
(8E,10Z,13Z,16Z,19Z)-7-hydroxydocosa-8,10,13,16,19-pentaenoic Acid 58076.36955 64988.92091 55192.22173 62041.69521 63557.82865 58065.08931 75307.63075 81380.35688 63029.43332 87809.1962 80388.92988 78076.67984 58740.14298 56355.89373 50683.85224 53961.45501 53731.65673 57583.81735 62327.34088 58866.90983 58069.38336 63383.54477 59309.45543 71313.62809
(8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid 583.8020353 786.2461856 633.9768453 3199.763931 1879.601661 1329.773396 716.3913907 8556.002118 8073.633867 1658.674105 7916.383316 6743.994911 80615.78825 84217.09603 77117.81349 82759.79318 226747.5047 82270.6671 55164.30925 52338.92512 56252.16882 53727.35755 53048.07298 55193.9408
(7Z)-7-(6-oxo-1,3-benzothiazol-2-ylidene)-1,2-dioxa-6-thia-8-azaspiro[3.4]octan-3-one 5244.854156 12906.53994 4236.982071 12728.47304 2874.137152 10037.63404 9645.134377 8058.501513 8150.309058 2966.905262 8357.918404 398.2875104 1254.95718 55.28930192 1978.149113 459.6245163 1293.115756 164.7766638 428.5223679 1275.188731 546.4557879 1406.873963 2129.522761 721.7200025
(7S)-2-amino-7-methyl-6-[(1R)-1-[4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]anilino]ethyl]-7,8-dihydro-1H-pteridin-4-one 332.7298591 238.1199191 442.5216652 262.3770118 273.9521717 285.4378153 557.7595418 236.9304663 286.4572453 362.4190884 1619.038314 549.756138 408.3773077 1204.041625 1599.408231 1596.147688 403.7819058 277.2389426 228.3405822 360.5031413 301.1773721 570.4755299 301.3118438 220.8292125
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 4321.823389 7163.940169 3972.641532 6574.611265 9342.577826 8830.791331 7888.377639 7928.417426 7444.89049 10148.11351 20517.78573 9360.925153 8962.865349 9685.352084 7861.88706 8735.868938 8176.244065 7899.135577 8152.921134 7376.278004 6763.296364 8210.037277 7412.613787 7310.491753
(6aS)-6,6aalpha-Dihydro-2,3-dimethoxy-9-hydroxy[1]benzopyrano[3,4-b][1]benzopyran-12(12aalphaH)-one 31108.41998 30215.73964 22762.88823 27857.66962 22941.45828 29324.87488 86107.46898 73630.02035 76250.76575 84210.24971 74459.8524 77010.40821 5775.228641 4208.063717 428.9424003 6975.300866 4798.84867 5389.167938 2909.823087 2351.780664 3584.311581 2458.844497 2402.667004 98.75411009
(6E)-8-hydroxygeraniol 8560.129499 8313.520795 9157.675393 9861.964871 8574.955597 8667.780633 6518.065595 6339.230545 6531.578824 5840.903697 7042.43618 6483.888175 62616.50523 47962.69807 52116.64101 55501.30484 53769.71099 51253.31295 33752.78818 31515.74057 35970.17182 32806.16622 35846.0425 34044.08691
(6E)-8-hydroxygeranial 597.8792656 466.615452 662.0839011 173.1235111 514.336897 744.5478049 389.48563 59.50158747 434.579953 277.1820171 418.0694323 152.5715652 13910.50113 11879.86809 12045.88354 12448.83357 11535.50537 11889.75922 22530.68897 20211.66879 22878.59617 22032.82642 21038.00182 22103.83235
(6-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid 272072.2319 311278.2974 294364.5813 280040.0477 260956.3302 274393.4953 266952.9108 256581.3572 223096.5609 231951.1071 253763.9936 233037.9735 74383.31253 76111.41731 67698.72553 75802.26908 75188.74313 74118.37431 25515.33789 25052.53381 24762.08993 24181.29686 25164.17829 27685.67329
(6-iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone 56168.57847 56416.03284 50942.6403 51139.55241 50163.67778 50283.12542 174435.227 167810.4152 178033.6379 167999.5854 165175.4195 166599.1181 738.8681831 7377.812824 455.9160445 8655.080722 218.6325358 8623.241766 12460.27553 159.1673352 13585.13387 12232.47074 14018.76869 13246.29574
(6-carboxy-3,4,5-trihydroxyoxan-2-yl)({4-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene})oxidanium 32333.41338 31957.43526 31746.00093 34612.54483 32301.58069 27618.34758 21518.38053 23036.42716 19331.56056 19470.02051 21328.27842 19626.74356 28.69082497 62.04356029 260.9070051 313.6254857 493.8438357 615.4155507 314.701673 790.9915782 70.65117451 1430.223776 323.48981 270.9490242
(6,7,8,11,12,13,21,23-Octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl) hydrogen sulate 1365.380345 592.530199 1138.352838 1493.315203 1827.180524 1693.279842 2539.328367 1693.803126 2226.935762 2359.321792 2455.960616 2482.071308 455.2499331 965.0618099 582.9764091 982.7942777 788.7908438 455.9614498 181.5406729 135.5655827 376.0818551 242.6634748 67.13825428 189.3663694
(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid 297.1940395 44.76078058 81.714279 55.69101744 336.2820299 527.1173557 79.37200658 56.21115529 519.7153216 532.560909 846.6900624 815.2516692 13690.03999 13354.27766 9985.281344 13566.69177 13111.54272 8449.026552 13918.43163 12687.81403 13786.62672 13547.87233 11916.00006 13054.10307
(5-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid 489.7300396 551.3733871 935.9302525 1039.140984 866.2982759 643.8032775 237.1702851 183.9822736 99.35025715 962.0065412 299.7263976 441.378388 12637.88552 12782.7769 10478.47868 12984.70849 14043.18558 13162.38236 8241.528573 7849.799529 8456.404473 8998.48404 8141.842946 8605.99877
(5-methyl-2-methylidenehexyl) (Z,2S)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate 635.6840408 954.5181247 2080.539556 2338.415248 953.2202638 1446.284782 3706.986652 4105.408743 2488.21231 2979.580965 2430.275966 1397.617524 1498.853082 1384.478128 1306.450541 1078.694078 1052.273605 1765.96984 2185.173931 1783.621841 2141.31864 1246.201572 1083.173758 77.87735554
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 289.8229514 154.1321644 2591.935769 8304.907364 385.8038269 489.4984579 287.1890988 214.5442385 284.5560075 432.2899454 237.6101503 2777.048687 90406.14735 94807.15956 81881.17792 92730.42325 90937.93323 84343.08272 65482.79808 56518.30778 62783.32998 59329.73088 58376.23664 63770.9547
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid 718.1685061 640.9517377 974.6404845 535.170781 798.256192 389.2785407 1315.016577 1302.648452 1561.261979 816.4547883 840.9539578 1514.222646 44.40879194 277.7898178 81.62452226 13.29128895 270.5179746 135.6395521 168.8003568 96.94885214 134.7118684 122.5938636 9.225728267 202.7319832
(4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadie n-3-one 1022.887788 870.0978085 993.1833029 1431.469622 750.0857399 856.0695465 513.9639565 508.9940209 346.4969141 483.0066497 729.31244 492.6848571 151.5797392 113.3659001 25.14978456 51.63693976 102.2368789 17.92937621 27.75401186 27.39733969 47.33760548 134.9619106 92.46042653 70.74487785
(4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid 7639.425336 8617.951507 7948.990229 8637.860822 8456.094873 8201.858498 10586.33216 9833.476737 10198.58456 10424.12787 10389.17811 10831.53683 3584.11637 4011.27404 4232.226034 3904.591302 3494.300937 3623.919897 1235.121483 2167.831324 833.240256 1163.323519 1315.138781 1699.156396
(4S)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one 23621.10632 23831.80675 23757.32664 24692.08575 23111.33707 21717.05696 43231.37942 44549.115 38679.05086 38185.40477 44771.7186 42793.33795 8533.94499 7717.765723 6323.614246 7937.364182 6058.343793 7780.91302 3452.732248 4570.455553 6187.605376 4353.296974 4566.811167 3976.622701
(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidin-1-ium-2-carboxamide 28744.71377 28763.3091 29478.15799 29704.18711 28236.45115 27765.65134 21954.85255 20712.4037 19896.23874 20709.17957 21885.54445 20309.51431 1071.78359 703.3078977 1000.78823 1462.484651 1057.107242 1914.605239 4445.171468 2496.521855 4949.118257 4785.121758 19.38378731 760.9129624
(4-{8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid 3656.829218 835.3965809 950.7776062 2085.045385 1890.461465 465.9142266 6244.545261 1422.898294 475.6563534 653.8746458 1106.549366 367.3063712 21114.74214 13417.22787 25621.72757 22072.80995 18888.24021 5051.629891 16469.7912 16071.35024 15399.2685 15221.48913 17687.10316 16343.2273
(3r,7r,11r,15r)-3,11-Bis[(5r)-2-amino-4,5-dihydro-1h-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione 486.537261 371.8915022 356.3059198 2232.409868 361.1270952 14.50923013 44050.87846 44230.26605 48.11410441 195.6641766 144.6061202 88.53140176 42669.16589 44909.61333 41795.61104 40026.60462 41589.7933 41817.57332 8425.412267 6837.996417 8270.059176 7963.181669 7979.395282 8701.592281
(3beta,5alpha,13alpha,22alpha,25R)-3-hydroxyspirosolan-23-yl acetate 25340.00383 24992.20476 24175.49131 24119.89978 24326.2768 24565.15814 27088.66541 26410.57717 25860.18775 27985.9173 28804.24467 28184.28923 25574.4743 25815.78772 26059.89716 25494.88449 23046.41691 22270.86596 24558.53005 25047.17962 26415.04731 25246.86508 24841.26485 25414.86187
(3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanosta-7,9(11)-diene-15,24-dione 970.6911943 17.67432895 20.87120126 1119.034585 3.038516853 1431.938711 1724.874259 1473.071643 1807.372528 1376.569553 1752.112104 1932.147708 32492.27318 13291.45398 12554.793 12080.82109 11739.46875 12492.03913 21147.87523 17356.5485 18471.55996 38586.94568 17670.20001 35332.10667
(3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al 14.21861338 277.7193974 362.7726041 498.0480145 590.8524826 29.4178509 420.9822604 370.9391441 78.43997295 509.2919527 371.8776316 484.1807655 8343.912779 9240.218516 8613.375226 9001.916566 8343.971424 7847.731624 7653.525548 7711.645428 8456.148279 8067.993233 7405.696342 6688.72801
(3S,4R)-3,4,5-trihydroxy-2-keto-valeric acid 235330.2751 255883.764 245952.1485 247279.3797 251467.9419 234651.194 239140.0573 38958.10204 235899.411 233345.0771 234747.6485 224669.7667 623.4199168 3713.197821 1128.370024 3483.718066 5043.136541 3070.225916 1193.367852 4020.205873 1947.17782 754.8135726 1805.235891 985.0291377
(3S)-3-methyl-2-oxo-3-phenylpropanoic acid 48017.12011 32533.12947 30337.14178 34986.57575 16892.19505 32171.6092 30811.52579 30377.57788 28680.84747 33295.92913 29945.42735 32209.43963 19026.89793 19801.66305 20518.41966 19489.28439 20320.24252 20366.56053 14158.15281 16011.94446 14385.60033 16138.91584 15417.21385 14583.39788
(3S)-3-isopropenyl-6-oxoheptanoic acid 47.07974704 611.2250467 132.5713789 677.9997896 98.26040375 756.5409169 64.0348393 122.3125316 77.67800651 47.31670552 147.4706495 71.1470987 26076.2677 28720.71155 23040.75531 31247.73667 25767.25875 30175.36154 37828.89926 33977.29115 34264.1715 33772.52934 33714.8657 35651.37378
(3S)-3-azaniumyl-4-hydroxy-4-oxobutanoate 9745.099196 10552.85361 10451.51299 10645.76263 11364.85048 9558.228653 4329.03586 4130.193203 7373.267185 5901.768929 3907.002516 8097.184079 6709.597872 6551.140074 5972.985234 5294.975176 5581.63083 5084.707291 7696.176509 7733.474238 7243.875072 7981.534325 7256.271636 8168.455894
(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione 43.34637593 48.46002648 21.84164145 26.40018291 58.5683271 31.96965575 66.95211475 21.03565517 20.45176991 85.78166046 45.38821862 47.72695103 66.27874787 137.7899085 230.6166733 292.1824476 311.4361752 212.9077448 55.99173326 54.90181192 34.01140918 81.71824652 42.69231632 114.6596128
(3R,4S)-tetrahydrodaidzein 4818.687823 5388.514031 5350.907108 5475.717547 5367.363446 5012.55473 2680.150183 4261.352682 1737.106944 2958.62714 4423.634024 309.2039825 160.9326734 413.9752515 1037.105957 1131.33624 515.0038192 641.1475947 415.1963628 231.9836588 420.4273402 325.9829455 365.9350364 262.7350673
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid 37618.69283 33774.54662 36770.57162 41573.23178 35137.85834 32886.86688 32081.99499 30443.49771 30090.50904 30842.06688 32970.92493 29467.10911 13376.45554 11612.67946 10498.21678 10228.52824 11420.94343 10647.27329 5501.449523 4960.07606 5704.259906 5461.894922 4986.887722 5458.356696
(3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4912.569741 4057.640053 5613.181728 4939.974438 4994.094172 5474.028108 8802.240335 8563.794715 8725.715586 9957.201552 8112.41519 9672.90537 2672.693291 864.4506139 4829.397826 434.1428993 258.4620276 2122.732816 1382.133087 4946.046025 7708.965776 5394.620619 2358.509656 3657.270777
(3R,4R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-4,7-diol 44052.7627 47243.86811 47769.95743 46654.53197 42569.30706 44611.18474 38474.63357 43922.9168 42054.01276 42221.98228 45751.51385 39619.53217 1618.491578 8608.633296 2969.834678 3692.198014 4081.981236 2957.581606 1413.624818 2141.004912 2407.017595 1475.787415 1599.883292 2129.683366
(3R)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione 3162.554323 2386.055504 4706.330498 2807.979637 3076.511459 2857.154916 1613.562461 4073.150956 3105.873027 3258.868345 1718.131022 3249.957831 12818.96144 9619.645516 10860.93627 12039.73634 11677.09312 12595.41891 3457.556342 5409.527158 7123.497779 6240.088596 6502.414073 3328.843745
(3R)-3-isopropenyl-6-oxoheptanoic acid 31800.72489 39755.35083 45016.20103 7828.138884 46391.34216 36984.26089 26656.1686 56177.25634 3959.235579 53768.01844 53304.95734 16016.75775 42334.65862 42856.51529 43043.72945 42662.37138 37053.84437 43090.65077 7762.916177 8027.867113 11194.00135 8076.700357 6585.522992 16848.57422
(3R)-3,8-dihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione 119.7772488 905.6369163 866.5490326 673.1871982 61.69275708 935.5789774 418.5014294 46.97126972 383.4474623 441.9324774 153.4601672 408.2504323 1554.928547 1275.496422 5075.674694 2634.299099 3326.329526 1192.330051 11941.05081 16245.39633 11586.6759 12302.56048 5335.985463 11227.11238
(31R)-8-ethyl-71,71-dihydroxy-12-methylbacteriochlorophyllide c 36184.2636 37589.86549 34830.02531 44731.55645 40142.12529 41808.23805 52256.65176 77268.27587 75549.0614 53125.85401 58685.67898 53023.14468 45795.26322 44151.23574 51569.59338 52602.95067 52310.80527 52142.31951 34195.56719 36009.70176 36624.21821 37185.22203 32820.39456 34766.92686
(31R)-8-ethyl-12-methylbacteriochlorophyllide e 12369.79289 13896.92994 15055.00764 10097.18054 10977.76813 11715.14927 9615.122294 4519.289667 10947.53021 9524.910956 8050.405047 11300.7551 747.9815195 67.14312791 351.8913651 649.5457988 558.6545811 828.0321887 342.8591245 1211.942246 254.8111064 1028.202321 31.36158735 415.0664661
(3-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-3-yl}phenyl)oxidanesulfonic acid 41412.84699 45369.53103 44004.42982 44857.44843 44680.04909 44392.73584 33701.94192 35716.77241 33789.94307 34145.65015 32935.4233 35591.95192 3184.38024 5013.86047 3778.042755 3700.787022 5671.797293 2678.859317 266.1826429 160.5225968 106.2700043 379.9713191 1192.444448 155.8494602
(3-{3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid 9683.487455 10838.25325 12635.56895 9239.884867 13295.1104 12607.23535 8402.528077 1824.16627 2671.671824 3730.628702 11073.58689 8254.550358 825.6433555 4000.733678 4714.089114 1797.98772 496.532143 3732.339244 1098.196378 657.3198544 993.5478871 701.1190548 515.5172924 598.5649226
(3-Phenoxyphenyl)methanol 596733.5009 622074.6304 578083.7996 3181458.412 540687.7976 2925913.714 1959975.683 2150293.186 1972818.601 1902447.669 2149608.015 2049047.338 6010.808266 5001.28958 5349.595905 4753.867921 1952.643885 2004.999575 2910.978118 2502.431287 2968.32022 2939.831517 2903.149092 2892.987302
(3-Ethylnaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 12891.53065 15499.97857 13322.65817 11052.50568 14740.51724 13269.63928 20020.00971 22147.66352 22984.34479 23192.31813 21716.51278 16043.48824 10884.49907 13303.03958 5664.231592 7198.673787 6222.486698 7142.771063 10377.19458 2271.711169 5875.265819 1362.428878 10476.64945 5479.585884
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 37551.28178 39222.69279 39386.50787 37699.98613 29929.2086 37866.23582 62097.62159 60554.29989 57651.83505 62971.33877 61517.45748 61300.84879 10436.00025 14759.03181 11006.87591 7043.793186 8079.415853 12966.45841 10625.96214 8416.45658 6379.47211 4043.633395 10319.03095 9207.3568
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2S)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 71837.74509 45211.32057 74945.51549 46261.5459 45742.08518 6313.094725 48484.13614 48547.84594 64935.4364 41996.30847 43295.52954 44896.39375 274.0005448 245.0588681 499.8541526 346.1207689 248.4432448 224.1880476 3396.971152 3421.215105 3535.685698 4734.890714 3567.80079 3084.496206
(2S,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-2-methyl-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 2393.326956 2184.331844 2629.612814 2158.226691 3226.633847 4507.640989 2730.3894 4076.491787 5318.905053 3734.436972 3879.581994 4506.148218 177.8524379 994.4060742 1923.713759 256.854893 963.8804811 195.5165605 2407.681422 1597.038307 1776.913468 415.3441074 2776.693297 1790.057129
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 1323.940798 1864.213228 2275.700971 1663.859403 1671.742383 1671.580475 7232.853908 7820.415768 8752.548176 9990.219792 12042.95365 8731.216268 778.8965266 530.6795138 982.9456645 694.3285944 592.7088937 599.5580404 265.1951876 254.7982602 350.7003877 582.419477 133.1832741 221.9670484
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 419.5547876 6338.105158 1557.034897 8434.303825 694.8434574 4104.477925 24823.85051 26910.56064 27837.13745 26764.09395 27434.01282 26866.35922 98656.93514 86527.07168 91005.35199 93601.50782 91634.15689 89076.05866 5018.795694 4773.182341 4957.171194 3959.5993 1006.146582 5959.122835
(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate 839.7833545 1873.923423 1306.31514 1712.933771 498.3169064 2218.863215 1746.192763 1683.561696 2222.187079 914.4455264 1359.644323 1380.618443 435.4820507 404.4249803 470.9211405 1868.216606 3835.318098 1328.976865 1212.553201 1189.174381 863.4187203 1559.553834 1794.538163 646.8907026
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside 29722.90672 31829.89628 30184.33511 30268.39733 31372.06695 34813.96833 20389.82708 21684.64751 21867.31783 22793.80605 21308.84862 20578.26004 13706.41756 20802.15247 2605.560532 7286.587935 7476.292384 14885.2901 1392.470396 750.8714562 1248.290824 898.644551 2189.009889 2722.397532
(2S)-3-hydroxypropane-1,2-diyl didecanoate 7771.226805 7064.240303 6356.621682 6899.121475 6543.229042 6049.222901 10449.10489 6913.460509 11224.8281 10419.64954 10602.24507 10067.93545 26272.60827 33520.6031 28253.04939 28844.11152 30146.76003 33668.56617 22931.43917 15853.42788 18696.44847 17414.2161 15872.86748 20365.29144
(2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide 6301.820789 6355.213407 5194.605122 10731.34932 7295.198445 6417.498417 10684.24106 9898.835011 11433.88861 7253.461926 16601.17466 4990.911101 77545.78055 44081.39035 39517.80279 39362.09408 50254.52227 33672.43162 29009.70272 37334.7771 28309.25698 24743.34463 16440.66754 20229.64552
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate 369.3557864 238.8254563 58.92108008 173.3956695 206.5488504 295.1707002 243.1683192 204.372196 176.1759999 308.1880049 489.1014287 32.99622392 2121.354036 3454.737131 4251.583038 4431.597234 4021.592957 3463.497211 3545.210713 2739.063642 697.7415699 2275.173955 2445.664645 3189.657546
(2S)-2-ammonio-3-(3,4-dihydroxy-5-methylphenyl)propanoate 2031.894635 1604.114055 797.4168773 1911.39671 1320.332144 2153.544562 2111.582449 2109.621474 1071.040045 59.14602861 1366.221396 2951.862904 19557.57524 19886.12086 21077.7274 22799.75887 19867.45056 23806.61456 31539.7727 20342.21826 21213.54967 21823.11414 19030.51103 22369.30486
(2S)-2-acetamido-4-aminobutanoic acid 251.3024662 379.5697546 587.4705823 509.9127275 525.8092571 558.8254086 653.382935 163.2002268 312.4378549 565.8910341 135.4169857 259.0989009 3031.961776 3295.131327 2588.960083 2687.674576 2522.368737 3078.291359 5131.576176 5794.052083 5105.565532 5037.298282 5008.265125 6243.132317
(2S)-2-[[(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-5-formyl-7-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-carboxylatobutanoyl]amino]pentanedioate 168.4760431 197.275392 162.2446511 153.0791596 292.7161812 202.5300861 91.08186295 69.98098112 37.6385877 20.53019891 87.09041808 53.7694786 145.2687128 173.9803112 251.2936813 235.0999274 206.5585082 185.9660025 8.439652557 8.472786758 53.92060477 5.865784823 17.81459423 55.72546504
(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypentanedioate 1926.599571 2292.923975 2024.36084 1761.572141 2090.43676 4132.118704 20818.67366 8472.856103 8338.896072 9307.692781 10172.20469 22225.75197 437.953647 104.5646562 525.9623993 1414.789897 105.6109871 130.0093869 304.2823433 289.7327738 119.2041182 130.7064545 335.6531893 344.6307731
(2S)-2-[(R)-1-carboxyethylamino]pentanoic acid 5096.417103 5650.724556 5250.72512 5092.359084 5354.697714 4940.061546 5220.786886 4695.782765 6902.290886 4914.784212 4990.160393 5396.108839 6354.23099 4970.722265 4819.508238 5650.202164 5233.779875 5249.2663 5088.137575 4835.083649 4931.706672 5251.384738 5240.784681 6778.077101
(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid 3106.77904 2197.047852 2526.452453 1488.657437 1545.48597 1944.027831 1229.046082 1112.429557 529.4534465 1295.549307 718.2784897 365.7925124 6031.676291 6962.604939 6703.458724 7118.523045 6733.006395 6578.082623 10976.03649 10480.03674 10317.58992 10094.88413 8576.705273 10528.29851
(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid 11732.1312 11349.4389 12498.74153 16049.90164 11354.30497 12548.74852 18524.17434 17390.44266 15521.09905 17412.02835 17378.34172 17330.37765 929.8187136 244.5041329 416.7432267 518.1777869 189.7117155 568.2460542 180.6203383 350.873554 132.0557381 88.03744355 45.69328571 34.44945091
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide 1097.42583 1139.737051 1742.677309 2372.297936 1814.934094 1731.004428 1772.840277 2509.580517 1875.595057 2655.928136 3790.350173 3814.174161 1958.877889 560.1826144 2019.216043 2066.342142 2580.723937 1431.284308 8581.326118 8337.59359 9455.104013 9895.392573 4381.059647 3169.872574
(2S)-1-[(2E)-2-[(2S)-6-carboxy-2-carboxylato-2,3-dihydro-1H-pyridin-1-ium-4-ylidene]ethylidene]-5-[(3R,4S,5S,6R)-3-[(3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxido-2,3-dihydroindol-1-ium-2-carboxylate 265453.6441 270059.69 302699.6287 362187.2975 247961.7855 287916.6105 62395.27183 64032.94587 50122.19928 50215.38693 53544.8772 58376.16785 88976.32674 67576.40866 54945.12323 77025.1583 77842.58473 63954.21883 20310.82648 14159.41211 6812.252896 10242.47532 19246.96744 5888.442955
(2R,5S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-ol 1394.937038 1238.289663 1090.004873 1403.178404 1574.919754 1191.516272 3929.303567 4084.568863 3925.868131 4490.469337 4537.712881 3720.109837 10071.32689 10492.40931 9412.907071 10200.27152 10985.1306 9785.928522 10593.65753 10269.25626 10969.8057 9735.410494 9881.945596 11425.74231
(2R,4R,5R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylate 1807.793461 3396.692996 3363.336255 2597.588241 3319.066619 2538.894337 35006.58754 36236.76861 18551.72483 39661.67138 28088.48009 27682.92289 20394.852 24711.77762 17748.12237 20518.76547 20668.91544 22938.85871 1010.802607 792.9158533 691.0776596 671.1856192 383.8251054 1377.573925
(2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate 153644.1525 152050.0721 152799.1407 150179.0936 149014.843 150762.5757 123136.0953 126653.2513 110763.5823 124781.0519 135491.0704 127191.5618 6378.408 6241.455232 4586.876445 6450.488521 14594.62462 5272.278219 1233.981182 757.0679044 3213.13198 13126.0432 3298.860925 4523.80502
(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol 83556.39616 85268.55591 86492.00968 87996.51093 84915.61428 84269.10924 69489.43501 73453.39813 65229.18507 66624.71539 64356.46742 61569.15075 11682.62441 6252.782043 4521.592197 10508.43559 428.6085376 558.1828775 3779.035225 5499.635239 2716.873286 3636.645662 3954.686742 2435.797288
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-2-methyl-4-(7H-purin-6-ylamino)butoxy]oxane-3,4,5-triol 15570.72306 15981.91339 15028.73053 17230.45205 15871.01577 14958.80792 13899.75463 15341.56021 12293.35776 13253.53077 14929.14586 11231.67769 1695.601532 3886.77365 590.67514 919.5351072 772.5230546 1962.268301 4816.563348 3423.792879 2087.114868 2318.227935 2480.500255 2009.298811
(2R,3S,4R,5R)-2-[(6,7-dihydroxy-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]oxane-2,3,4,5-tetrol 9923.253333 16692.33941 8196.320697 10611.13725 10000.0719 7753.561349 3051.879993 9903.494052 9044.934882 11664.73501 8092.530563 9994.931863 10495.4325 10609.86074 9335.361082 26001.08768 11562.51672 12453.37506 13835.64789 8390.296638 13253.41052 5308.231983 13615.24236 15221.31155
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one 413054.5981 412827.3904 447572.2019 425979.2069 385946.4503 385795.0487 430080.6698 472200.6556 477267.0566 460385.8296 490561.5672 470589.5039 72984.71132 69544.49834 74630.06014 75137.69314 71406.78086 76892.21272 6849.258287 11611.44041 2250.416928 12066.94231 24110.92123 1117.219962
(2R,3R)-2-Aminooctadecane-1,3-diol 9217.708331 4846.732077 6592.907075 6965.106162 15017.76632 11258.87763 10234.74377 3603.106802 6825.545309 8848.448712 5254.387942 10605.22172 2094.299738 1660.855165 1990.35364 563.0343457 332.4917389 1138.487523 22623.98523 22498.94314 28124.88614 28142.97275 27702.09009 23739.0094
(2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-azaniumylpropanoate 11809.18847 12482.49798 12922.03176 12361.22142 12000.3449 11528.74594 4648.920594 278.7582699 5775.317729 807.1368264 576.630323 1395.282573 43999.41089 46444.124 43472.78202 46717.78177 41781.01896 45975.91289 61825.14106 61114.93903 64220.14373 64105.49719 59953.41404 68473.43653
(2R)-2-amino-3-[(Z)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanylpropanoic acid 8668.752597 3011.890766 6794.380105 5246.555776 3341.732143 3167.659985 7720.379509 158.5283612 1610.140245 5200.52176 2175.680144 5016.012414 39905.6382 36317.03265 29381.16606 19842.95251 28817.10053 44297.96315 23631.8098 23115.02143 25373.68683 26245.44744 24131.99024 23782.63713
(2R)-2-[[(1R,2S,3R,4R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoate 944.9138152 1284.9722 1696.593094 994.767852 1015.637387 958.0505309 865.5304156 681.5153761 1341.924174 1287.138523 1330.596543 642.7870163 3119.499888 3893.397626 2555.195503 2199.843468 3513.256208 3170.057696 10295.12357 11915.13164 11313.81705 12836.15326 11155.57214 13086.67131
(2R)-2-[3-[(2S,3S)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]propanoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid 1119.329284 892.6100876 1079.884013 1070.151536 1041.008981 828.5839549 234.488911 208.8483762 223.0903802 144.7335848 42.75600352 66.34165593 1.917002953 15.99684506 10.94901219 14.17212719 48.07253723 12.86860828 14.21582546 34.96977161 30.30870862 17.52696629 19.85467834 12.73448238
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid 91970.32962 84279.69352 62368.30602 26794.98874 87077.64739 69129.77583 54689.67291 53651.14522 95141.53163 60394.69362 72373.79631 15943.26308 59706.92182 53541.85487 39467.88303 66300.84392 36377.20991 58742.89935 43069.35024 25111.6489 2079.60919 2890.965131 60575.24562 2451.502883
(2E,6E)-2,6-bis(2-phenylhydrazono)cyclohex-4-ene-1,3-dione 6585.874039 10833.70755 6533.658922 6724.281168 6989.730195 6364.982103 4812.07299 6847.24809 3339.937212 4438.186495 3701.703175 3812.047411 10392.0166 13025.99703 10765.51187 12068.58007 12422.2419 12637.67717 6922.663564 6456.817632 7176.891083 7200.380691 6621.064931 7227.797618
(2E,4Z,6E,8E,10Z,12Z,14E,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenal 20.65100242 29.97699385 26.37778755 38.26285147 40.43967327 53.41534778 53.34441955 45.92494394 33.18832853 66.51977905 35.80391949 25.46241782 755.232797 152.2912586 75.32078065 197.125824 340.4747 134.8365644 1851.188659 1500.65939 1797.31936 2039.058252 1800.905641 1811.020157
(24E)-3alpha-Acetoxy-15alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 319.7382504 127.4360678 161.6874504 353.1797772 181.0611953 118.0040504 151.7700107 80.68309283 138.7159033 91.62387015 129.3860076 81.11135672 3514.500035 3119.542633 3709.908204 4097.110012 3116.090959 3654.536798 9143.894207 6773.973105 6534.002091 5725.333725 5782.843014 6152.494811
(24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 232.3731711 1005.2372 1843.479639 913.2482356 1138.145293 2046.818833 6101.273705 3263.529331 3458.797224 3829.129844 4025.647686 3399.661706 8.405826891 55.5333618 47.69988306 53.04980706 53.79753398 211.7963095 499.2148176 226.4227777 264.2998155 316.1926564 129.4420719 164.6867167
(20alphaS)-19,20--dihydrovomilenine 12168.34319 11101.12063 11774.211 12993.08843 11255.99184 9552.527875 14598.40767 4244.350064 11119.84601 11526.73226 7002.699249 8104.955516 1030.695283 3189.079292 297.3806746 1151.434536 1825.625909 839.9723993 44.24452083 575.3133055 12444.06712 142.0409336 383.8617174 11918.77795
(2-{[3-(3,4-Dihydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium 3809.07343 3365.427986 3419.878817 3793.750553 3416.332052 2952.488961 3946.724402 3654.158068 3821.840465 3744.576224 4311.895236 4560.112827 81.62456976 197.0224012 142.5122541 78.16575485 203.3439659 211.2897092 120.7537271 91.64308816 337.1035293 190.702369 89.09045261 315.6706667
(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 1730.838371 391.4648633 731.2263072 823.4933407 1300.580423 1283.710789 25.6318975 219.2974853 86.78891723 86.68890206 272.1888662 135.3821332 5.081019664 53.64308361 29.42376591 3.017826245 83.51369148 27.04291266 51.58287166 34.46699082 43.41971674 44.3940455 17.99611393 85.89923512
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-lambdasulfanylium 526887.7576 612974.201 343819.9423 658075.6006 362724.2813 358915.5537 395513.8385 394556.2735 691697.7892 387268.4745 392206.8201 701664.4846 5178.53519 734.310753 762.0034228 1769.166849 735.2490483 1513.605808 685.9555157 14180.49322 11590.41987 710.9002921 771.2398573 11304.08463
(2,4-Dihydroxy-6-methoxy-phenyl)-[2-(4-hydroxy-2,6-dimethoxy-benzoyl)-3,4-diphenyl-cyclobutyl]-methanone 2285.01013 1739.17743 2151.976537 2224.455197 1824.12711 2084.065392 1656.473058 2575.129581 1379.476784 2450.876193 2647.005906 2532.554335 1467.593037 1739.108268 2027.247806 1636.469611 2196.909647 1533.3954 1547.929604 1072.228031 1588.501438 1331.634687 446.4460107 1946.905976
(1S,5R,6S,8R,10R,11S,13R,15R,16S,20R,21R,22R,23R,24R,25R,26R,27R,28R)-5,10,15,20-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane-21,22,23,24,25,26,27,28-octol 21463.27855 14590.21465 18530.13833 23659.4621 20270.40278 28434.51857 30890.68965 25120.47061 28493.30334 38743.76878 25569.95009 33453.8111 2281.643704 369.5873501 4281.513416 12629.48588 823.9122505 1918.890275 1560.518736 551.677629 1012.680429 1454.813873 344.6483528 1137.686832
(1S,4aS,12aS)-3-carbamoyl-1-(dimethylammonio)-4a,6,7-trihydroxy-11-methyl-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate 2383.69769 6741.598609 3512.048943 2417.04204 5429.973258 4320.570976 4346.194076 6978.137551 7345.972408 2050.434493 6060.716734 1293.878596 60716.65179 61991.04848 62089.12647 69337.53442 72362.33489 89410.95956 82462.4722 79391.19257 85083.1898 81186.32258 82423.08575 80321.74751
(1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0(1),(1).0,(1)]tetradeca-2,5-diene-5-carboxylic acid 461.9787265 18671.23988 18627.66844 19383.3335 18270.60673 20144.88609 10181.61134 13067.21537 11484.26878 12573.13547 12573.79795 14405.87021 1194.627877 215.7046583 424.778214 1319.946522 347.0098717 4728.093555 847.6540768 921.7013617 833.8842002 754.1051935 316.5339417 171.2461607
(1S,4S,5R,8R,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one 111226.5496 112212.8661 117745.6257 135286.0437 110916.4575 115104.0629 109666.9017 106186.2768 109261.4065 111564.5448 112591.3897 108939.9005 96851.98494 99265.03132 94991.87206 90334.02077 92042.96335 85601.05933 135473.9387 131489.4314 132293.4146 128496.1591 132672.2547 131179.4888
(1S,4R,7S,10S,13S,16S)-7-ethyl-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone 7483.529004 8243.91337 7519.500556 7756.552405 7315.657409 7450.542225 4773.660483 332.3971761 3902.368812 3998.433726 4248.024101 3798.997803 3521.166955 5214.957543 1335.481205 4262.32546 3996.077537 3909.432749 2546.103527 2184.562715 2924.307527 2736.925818 2233.563341 2837.52429
(1S,2S,4R)-2-(6-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyloxy)-p-mentha-8-ene-1-ol 1261.154568 1642.079568 2215.224431 1804.635005 1819.029246 520.7336506 2136.063505 386.8939631 1377.117216 1258.469169 2034.122863 1753.777599 24464.81535 22207.11177 24726.66334 26436.59482 23181.83297 25386.97366 32105.73978 27333.80677 43806.22453 37621.21918 28754.67384 31398.75814
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-Hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol 1440.705383 15.66917341 990.3624072 1336.749617 411.6948506 106.8351618 493.0968507 1789.810388 1564.633757 1235.545023 1557.563235 327.6650334 67897.90188 67280.98856 63969.05062 62575.56237 60246.68068 60490.52987 10624.96518 9894.745143 9099.439011 10711.75743 9569.942539 10935.26912
(1S,2R)-Naphthalene 1,2-oxide 457.0426478 397.1334214 235.2185783 189.06378 412.0324049 270.6200622 668.8192115 745.1687907 667.7424513 481.6469024 245.0885414 605.9642044 40.93495456 17.03889019 30.06481856 15.63633297 38.68830944 16.75320286 32.77893085 13.14631954 55.67540918 38.57090486 42.25815806 40.6620208
(1R,7S,11S,13S,19S,20R,23R)-5,15,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione 2851908.099 2705729.501 2908776.073 2978965.502 2761554.9 2905331.223 2074492.591 2095881.645 2075738.918 2025773.938 1678450.097 1592726.103 1635.346339 284475.0023 402.1973068 363919.9746 295064.4976 279478.9211 238.7071206 190.788064 952.6073418 96948.8364 396.7070577 104168.9063
(1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid 11516.25933 11836.52877 11269.26491 11450.50816 11344.26598 12424.4712 6023.758197 6687.121749 5239.372094 6434.230991 6644.373905 1822.502444 271.3624801 790.9166065 1968.807635 1965.413507 259.5513428 2860.962798 62.88091993 34.86590419 244.0052097 447.7377227 406.991164 351.1342063
(1R,2S,4S,8S,9S,12S,13R,16S,18S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one 88.42348537 122.4026762 89.19552658 89.19566616 83.98287612 24.32608513 86.47593854 250.7568096 307.5613534 176.0731844 71.70024248 122.3737927 5716.355377 2791.33506 3475.47116 4758.436604 3841.440533 3052.864592 4353.187502 2547.60786 1711.63089 2894.450922 2356.075902 425.8164439
(1R,2R,9R)-1-piperidin-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane 943991.5608 951990.1294 899572.2797 913841.8071 971591.3521 833055.0774 634590.7216 643025.1239 662701.4868 639749.8167 802358.8951 788010.7485 903150.2026 924689.5205 814480.7398 797068.1905 707568.0736 829944.7991 633973.9049 537405.9329 585216.5537 536338.3649 526662.2911 532150.1844
(1R,2R,4S)-limonene-1,2-diol 299.5050342 391.5928219 402.948112 127.868235 89.54566104 217.2486755 190.3040552 103.0284108 56.39050048 169.2561565 290.0087299 182.3168374 7843.208755 8090.629764 7160.034895 7006.782721 6776.871063 7178.56529 14781.90096 13492.91287 14077.30973 13597.77971 13191.89304 13165.69605
(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid 31981.56818 29666.14801 27667.43652 26902.86394 27975.32822 27250.39519 24883.04946 23085.43274 23717.3363 22770.29855 21321.53576 20036.12018 1431.418219 115.1313419 1512.037054 936.2288196 1478.146423 13.99151181 572.599227 53.76758023 532.2023565 498.917868 341.2894911 549.5646332
(1R,13R,14R,26R)-1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione 136.9271546 7.764876882 74.82508169 81.27950009 113.2051724 14.82383532 53.88364746 56.94241441 114.7089808 195.1220117 163.063267 83.29641024 437.3451236 125.7675641 388.4826073 434.6035003 712.0204082 577.0746925 1899.12302 1652.0479 1230.978637 2232.570085 1682.538544 2105.696829
(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene 3039890.159 3043514.356 3052640.04 3227832.316 2909649.752 2962592.514 2770107.78 2979623.326 2665775.492 2810067.713 3090281.129 2790938.245 64161.24424 60774.04536 61619.49757 65662.14417 59053.17461 60519.53108 46174.09437 46511.59622 45206.66843 47286.42455 45756.18026 49855.51337
(1R)-2,3,3a,8b-Tetrahydro-1alpha-acetoxy-8bbeta-hydroxy-6,8-dimethoxy-3abeta-(4-methoxyphenyl)-3beta-phenyl-1H-cyclopenta[b]benzofuran-2alpha-carboxylic acid methyl ester 9614.913418 9500.150455 9987.783444 8860.922489 8777.588813 9332.488384 16900.69791 16801.40898 15706.3757 15833.46461 18378.56333 17689.16459 5047.674753 2775.569449 3058.910921 3431.956382 2776.255158 3079.29662 2573.102173 1669.495765 1716.671257 2566.58782 464.8983289 2899.709109
(11R,12S)-2alpha,7beta,9alpha,10beta-Tetraacetoxy-5alpha-hydroxy-11,12-epoxytax-4(20)-en-13-one 907.2046674 1589.277707 1443.314293 1348.637817 1068.275598 1440.598267 2164.024293 2946.133052 3102.045543 1882.035602 3916.131584 1776.701549 722.4775795 567.1255231 2546.014318 625.8951196 1325.654554 843.2757832 951.6919029 1040.256636 877.0143905 1241.777106 1667.773223 1532.83207
(10S)-Juvenile hormone III diol 26100.54085 23641.42328 24700.96619 26019.69762 24363.14281 23430.22063 10747.54484 10187.32683 10293.95246 10169.66231 11786.73343 11021.48212 7355.850007 6782.61727 7320.88578 7692.556722 7516.73276 7109.060659 417.5713176 647.0116557 571.2432763 62.74806197 616.141737 519.953526
(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl}-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one 11.51977274 15783.60682 8179.313663 13805.13064 37.75174255 13058.47057 14828.22379 12995.99997 10838.16782 10525.35686 16437.08201 9997.930306 89136.70417 96869.66749 1112.150949 93455.28283 92716.73831 85908.28477 109439.0017 96337.37254 115322.8698 104065.6443 102116.1039 150092.172
(1-hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 65.8788651 50.00354441 351.7044754 83.06768386 32.57839033 40.85874038 66.36312565 128.5287474 659.2490931 127.4000415 102.4752999 92.78486814 14171.95339 14376.64338 13748.61998 13893.76933 15214.38774 15946.47517 62709.27285 53183.38164 58278.58661 62701.01747 60819.88624 60502.77637
(1-(sec-butyl)-1H-indol-3-yl)(naphthalen-2-yl)-methanone 32557.70516 32829.62665 32157.39666 33848.34848 33641.55503 30577.73393 4663.991901 1109.301565 2109.736006 999.3008657 1904.225048 4828.021864 1989.497494 29.94142708 22.45615618 1838.534877 2155.801036 1436.438577 5102.347617 1819.545636 4063.782754 4821.257659 5496.166027 4558.083269
(-)-Sophorol 37025.89414 36183.96435 33542.75788 36759.88245 37629.36798 38216.43523 28899.49007 31381.64055 28341.78181 27919.61367 31026.85925 28338.98181 3595.309937 9783.244933 5953.424636 11547.32931 3299.761895 3259.634348 1225.054013 362.6836292 3242.70758 794.219972 565.0025165 1681.871934
(-)-Gallocatechin 58281.35595 58297.28208 58904.7142 60736.71521 58144.52066 59012.76309 64441.99843 64704.42441 62324.92317 63372.77666 67486.41713 64895.30858 144706.7196 230508.8216 128810.6162 221467.8421 216536.3204 235548.1528 280609.0612 279173.4019 299460.1579 295791.3323 280518.5416 301576.5172
(-)-Catechin gallate 23974.12003 47112.83581 50850.11139 52203.99392 50244.22559 47850.03635 35579.27055 39548.98796 48088.90749 14803.00413 44618.99034 49379.32933 925.6272704 922.949762 5018.278166 4347.882264 896.95384 830.7861361 3053.187276 3727.917446 4035.29123 2974.3026 4748.940561 3760.782639
(-)-7-Epi-alpha-selinene 14.43252523 51.44786846 145.9807088 6.251060764 108.0017862 100.123889 105.3489286 78.52648436 180.808631 140.2550856 65.9123595 27.21092982 660.6877979 870.0926932 744.2474364 575.1010402 625.1104827 279.0400324 2287.419473 1669.047976 908.2537893 1184.129934 2504.482069 1653.132439
(-)-2-Difluoromethylornithine 518.3001618 633.3303388 224.1381743 215.0054913 316.5239635 123.4598565 2851.401594 3430.642396 2571.843463 2528.197579 2567.774004 3347.865376 1354.92108 2918.99005 2234.731366 3118.503231 1204.054187 2447.529108 84.40610937 76.42809603 659.9232156 176.6135511 77.26804819 463.3144073
(+)-Stephacidin A 382.190105 240.5292522 359.7137911 641.3932883 426.9878066 453.1825419 1489.684585 660.5359122 929.7508302 1025.717472 1128.989856 1154.261827 68.32875036 76.55327124 110.1375011 145.4495186 94.9335252 80.60213119 6.792087157 160.7021056 161.2526191 296.1370139 97.87473902 197.3792137
(+)-8'-Hydroxyabscisic acid 32406.41383 27129.78049 31752.25936 33094.87749 29543.29565 31836.34255 26385.74954 24906.37748 32693.08217 27688.15216 31709.18465 32877.45499 49569.55719 44544.86456 91479.5959 36593.1812 34243.27553 34419.92355 43132.63721 36653.65044 84585.51708 42937.73955 41975.58584 36946.49582
(+)-7-Acetoxy-elema-1,3-dien-8-ol 204.4372548 365.8918996 309.2319301 361.3698743 413.6169441 311.0051677 272.447886 243.1667053 296.9565764 348.7087997 267.9756337 168.0434885 5881.005944 5436.285403 6807.179017 6070.208356 5328.281954 5524.778293 9773.923869 7972.745212 9847.190532 8875.246169 7694.893044 9139.666773
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Mass (g/mol) RT (min) Adduct Pubchem CID cpd_ID kegg_map
1,2-Dilinoleoyl-SN-glycero-3-phosphocholine 781.5622 7.9676 M+2K-H 5288075 - --
L-Saccharopine 276.1321 4.5099 M+H-H2O 160556 C00449 ko00300,ko00310,ko01100,ko01110,ko01230
N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid 484.1329 4.5402 M+Na+K 25201824 - --
Cumyluron 302.1186 11.4408 2M+H 11709249 C18425 --
5-Formyl-5,6,7,8-tetrahydromethanopterin 804.2579 2.8142 M+Na 135398666 C01274 ko01100,ko01200
Broussoflavonol B 452.1835 9.7745 M+K 480828 - --
15-Hexadecynoic acid 252.2089 2.7218 M+2Na-H 127256 - --
Salannin 596.2985 10.0763 M+Na 6437066 - --
Sulcotrione 328.0172 8.8625 2M+Na+K-H 91760 C77376 --
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-hydroxy-5-oxo-2H-furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione 502.1839 9.8905 M+H 5321283 - --
Imiquimod 240.1375 4.8971 M+K+HCOOH 57469 - --
4-Methylbenzoic acid 136.0524 5.1455 2M+H 7470 C01454 ko01100
2-Methyl-5-nitroaniline 152.0586 7.4174 M+CH3CN+Na 7444 - --
Protocatechuic acid 154.0266 2.0218 M+H-H2O 72 C00230 ko01100,ko01110
Prunasin 295.1056 2.908 M+H 119033 C00844 ko00460,ko01100,ko01110
Populin 390.1315 4.5866 2M+K 92735 - --
3-Hydroxybenzoic acid 138.0317 2.1321 M+H 7420 C00587 ko00400
11-Deoxocucurbitacin I 500.3138 4.3403 M+Na 5281324 C08807 --
Leucodelphidin 322.0689 3.8509 M+H-H2O 440835 C05909 ko00941,ko01110
cis-3,4-Leucopelargonidin 290.079 4.3711 M+H-H2O 440073 C03648 ko00941,ko01100,ko01110
Epigallocatechin gallate 458.0849 3.8813 M+H 65064 C09731 --
Desoxylimonin 454.1992 1.2488 M+Na+NaCOOH 100026 - --
Pseudoisoeugenol 164.0837 7.4324 M+H-H2O 16116489 - --
Citicoline 488.1073 4.0039 M+HCOO+2H 13804 C00307 ko00564,ko01100
Sialyl Lewis X 820.2961 6.9065 M+H-H2O 643990 - --
Nafcillin 414.1249 4.8345 M+H-2H2O 8982 C07250 --
8-HETE 320.2351 7.1547 M-H+2Na 5283154 C14776 ko00590,ko01100
Finasteride 372.2777 10.8358 M+Na+NH3 57363 D00321 --
6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate 385.1238 8.3964 2M+K 25273230 - --
Niacinamide 122.048 1.5385 M+H 936 C00153 ko00760,ko01100,ko01240
Acetophenone 120.0575 2.939 M+H 7410 C07113 --
2-Furancarboxaldehyde 96.0211 1.4007 M+H 7362 C14279 ko01100
S-(5-Adenosy)-L-Homocysteine 384.1216 2.2112 M-H+2Na 439155 C00021 ko00270,ko01100,ko01230,ko01240
Antibiotic X 14889C 614.403 5.5136 M+Na 13491357 - --
Pectenotoxin 2 858.4766 8.8625 M+H 6437385 C20012 --
(2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carbaldehyde 872.4558 3.8965 M+H 6442166 - --
Ile-His 268.1535 2.8932 M-H+2Na 7019081 - --
Epigallocatechin 306.074 3.6981 M+H-H2O 72277 C12136 ko00941,ko01110
(+)-Gallocatechin 306.074 2.7829 2M+Na 65084 C12127 ko00941,ko01110
Itaconic acid 130.0266 5.6522 M+ 811 C00490 ko00660,ko01100
Eugenol 164.0837 5.7306 M+Na+HCOOH 3314 C10453 ko00940
1-O-hexadecyl-2-O-methyl-sn-glycerol 330.3134 10.8828 M+Na+HCOOH 10936445 - --
Quercetin 3-O-malonylglucoside 550.0959 3.2398 M+H 5282159 - --
Acetohexamide 324.1144 6.0565 M+K+HCOOH 1989 C06806 --
6''-p-Coumaroylprunin 580.1581 7.1392 M+ 6290103 - --
Tarasaponin I 926.4875 8.5662 M+H-H2O 131752954 - --
Edulisin I 490.1628 8.0442 M+Na 131751055 - --
Salvianolic acid A 494.1213 1.8033 M+Na 5281793 - --
Pyridaben 364.1376 9.2845 M+H 91754 C18614 --
Tebupirimfos 318.1167 4.6859 M+Na 93516 C18692 --
Momordin Ie 896.477 9.4564 M+H-H2O 14162563 - --
2'-Deoxyguanosine 267.0968 1.4007 M+Na 135398592 C00330 ko00230,ko01100,ko01232,ko02010
3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] 724.2215 3.2312 M+CH3CN+Na 131752789 - --
1-Palmitoyl-2-pyrenedecanoylphosphatidylcholine 849.5309 10.5844 M+H-2H2O 196328 - --
2'-Deoxyadenosine 251.1018 1.8821 M+H 13730 C00559 ko00230,ko01100,ko01232,ko02010
Sonidegib 485.1926 3.8356 M+H-C6H10O5 24775005 - --
Avenanthramide-C methyl ester 329.0899 3.1389 M+NH4 11652818 - --
Cadusafos 270.0877 4.7496 2M+H 91752 C18395 --
Corchorifatty acid F 328.225 5.5443 M+NH4 44559173 - --
5-Bromo-4-heptylpyrimidine 256.0575 2.0536 2M+Na 44118595 - --
2'-Deoxyuridine 228.0746 1.6621 M+H-2H2O 13712 C00526 ko00240,ko01100,ko01232,ko02010
Gemcitabine 263.0718 2.4909 2M+H 60750 C07650 --
Teleocidin B-1 451.3199 9.1114 M+H 185384 C05150 --
2,6-Di-tert-butyl-4-mercaptophenol 238.1391 2.7674 M+K+CF3COOH 70370 - --
2-Amino-4-methylphenol 123.0684 1.2412 M+ 7264 - --
2,4-Toluenediamine 122.0844 4.3403 M+H 7261 C14401 --
Methylhydroquinone 124.0524 3.9578 M+H 7253 - --
2-Aminophenol 109.0528 2.0536 2M+K 5801 C01987 ko00380,ko01100
L-Tyrosine ethyl ester 209.1052 1.7875 2M+Na 70364 C01458 --
Melongoside F 738.419 5.5906 M+Na 192242 - --
Ethyl 2,4-dihydroxy-6-(trifluoromethyl)nicotinate 251.0405 2.0851 3M+Na 54753472 - --
1-Tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea 423.11 6.9248 M+H 16755884 - --
Saxagliptin hydrate 333.2052 2.7829 M+K+NaCOOH 53297473 - --
osmanthuside B 592.2156 7.953 M+H 10438425 - --
Palmitoleoyl Ethanolamide 297.2668 6.4923 M+H 9835868 - --
C24:1 Sphingomyelin 812.6771 8.7378 M+H 44260126 C00550 ko00600,ko01100
2-Cinnamoyl-1,6-digalloyl-beta-D-glucopyranose 614.1272 2.1321 M+H 131752571 - --
Ponatinib 532.2198 5.7306 M+K 24826799 - --
L-Homophenylalanine 179.0946 2.3363 M+H-2H2O 2724505 C17235 ko00400,ko00966,ko01100,ko01110,ko01210
4-(2,4-Dichlorophenoxy)butanoic acid 248.0007 5.7782 M+Na+HCOOH 1489 - --
4-(4-Chloro-2-methylphenoxy)butanoic acid 228.0553 0.9732 2M+Na 7207 C18529 --
Butylparaben 194.0943 2.7674 2M+K 7184 - --
3-Hydroxycoumarin 162.0317 0.477 M+H 13650 - --
3-(1-Benzothiophen-2-yl)-4-bromo-2-hydroxy-2H-furan-5-one 311.9279 0.6482 M+Na+HCOOH 16220835 - --
Indole-3-acetaldoxime N-oxide 190.0742 3.4486 2M+Na 46173868 - --
4-[(1S)-1-hydroxyethyl]phenol 138.0681 2.9995 M+Na 10866400 - --
Lys-Gly-Asp-Ser 405.186 1.9899 M+Na+HCOOH 11463858 - --
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine 490.3056 8.3047 M+CH3CN+H 25150857 - --
Cobimetinib 531.0631 6.8466 M+H 16222096 - --
Prostaglandin A1 ethyl ester 364.2614 6.5078 M+H 12149511 - --
Methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-4-hydroxybenzoate 435.2046 4.2175 M+H 16124726 C77209 --
4-p-Coumaroylquinic acid 338.1002 4.403 M+H 5281766 - --
Cypmpo 247.0973 11.01 M+Na 16046145 - --
Venlafaxine 277.2042 7.7371 M+H 5656 C07187 --
Kaempferol-3-O-sophoroside-7-O-rhamnoside 756.2113 2.8454 M+Na 102004842 - --
Methyl nicotinate 137.0477 3.59 M+H 7151 - --
Methyl benzoate 136.0524 3.7589 M+H 7150 - --
Homoveratric acid 196.0736 3.466 M+Na 7139 - --
Methoxyphenamine 179.131 7.814 3M+Na 4117 - --
Quinaldic acid 173.0477 1.7875 2M+H 7124 C06325 --
3-(4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl)-N,N-dimethylpropan-1-amine 248.1637 0.5866 M+Na+HCOOH 17591766 - --
Canagliflozin hemihydrate 906.2919 4.1725 M+H 24997615 - --
Osilodrostat 227.0859 1.9278 M+H-2H2O 44139752 - --
Maclurin 3-C-(6''-p-hydroxybenzoyl-glucoside) 544.1217 5.9636 M+HCOO+2H 131751271 - --
2'',6''-Digalloyliriflophenone 3-C-glucoside 712.1276 5.1368 M+H 131750890 - --
Bayogenin 3-O-cellobioside 812.4558 7.8908 M+H-H2O 441910 C08932 --
5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid 254.0258 1.3701 3M+2K 2474321 - --
2,2-Bis(4-hydroxyphenyl)propanoic acid 258.0892 9.7202 2M+Na 656694 - --
Navitoclax 973.2955 3.2159 M+ 24978538 - --
4-Phenylphenol 170.0732 4.0809 M+HCOO+2H 7103 - --
Scopoletin 192.0423 2.7986 M+H 5280460 C01752 ko00999,ko01110
Demeton-S-methyl 230.02 2.1008 M+H-2H2O 13526 C18655 --
Vemurafenib 489.0725 2.0218 M+NH4 42611257 - --
Astrasieversianin IV 868.482 10.4338 M+Na 13996685 C17797 --
methylcarbamyl PAF 538.3747 10.4991 M+ 124663 - --
Antineoplaston A10 246.1004 4.7036 M+Na+HCOOH 56260 - --
Stigmast-5-en-3-yl acetate 456.3967 7.5535 M+Na 521199 - --
Rubitecan 393.0961 4.8189 M+H 472335 - --
Methacycline 442.1376 2.8454 M+NH4 54675785 C07654 --
3-(2-Hydroxyphenyl)catechol 202.063 5.3754 M+H 569 C03569 ko01100
Veliparib 244.1324 3.4172 M+K+HCOOH 11960529 - --
1,2-di-O-sinapoyl-beta-D-glucose 592.1792 5.0212 M+Na 5280665 C04275 --
O-malonyl-L-carnitine 247.1056 3.3938 M+CH3CN+Na 91825606 - --
Gly-Arg-Gly-Asp-Ser-Pro 587.2663 2.1953 M+H 492973 - --
Palmitoleoyl 3-carbacyclic Phosphatidic Acid 388.2379 1.1424 M+H 9909601 - --
Thonzylamine 286.1794 2.7674 M-2H+3Na 5457 - --
Pyrilamine 285.1841 3.7896 M-H+2Na 4992 C11798 --
5-Amino-2-(p-toluidino)benzenesulphonic acid 278.0725 3.8202 M+HCOO+2H 66672 - --
Quinoline 129.0578 2.3363 M+H 7047 C06413 --
2,6-Dimethoxyphenol 154.063 2.2426 M+H 7041 C10787 --
Rhizoxin 625.3251 9.0331 M+H 6437358 - --
Janthitrem F 645.3666 7.4474 M+H+HCOOH 10009398 - --
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid 342.1708 8.6282 M+H 6857802 - --
Anemonin 192.0423 2.2426 M+H 10496 - --
Goshonoside F2 484.3036 9.2688 M+H-2H2O 13855763 - --
Diminazene aceturate 515.2241 2.4752 M+Na 5284544 - --
Tivantinib 369.1477 3.5421 M+H 11494412 C77073 --
Azidopine 557.1886 2.6618 M+H-CO2 656406 - --
Cryptochlorogenic acid 354.0951 3.2312 M+H-H2O 9798666 - --
2-Hydroxybenzalpyruvate 192.0423 8.9707 M+H 5280911 C06203 ko01100
Bifemelane 269.178 5.207 2M+H 2377 - --
1,2',3,5-Tetra-O-galloylhamamelofuranose 788.1072 2.0371 M+ 131752622 - --
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide 406.1118 1.974 M+Na+NH3 9550710 - --
2'-Deoxyguanosine 5'-monophosphate 347.0631 2.5062 2M+NH4 135398597 C00362 ko00230,ko01100,ko01232
Rebamipide 370.072 4.1547 M+HCOO+2H 5042 - --
Triton X-100 250.1933 9.7047 M+H 5590 C11623 --
Gluconolactone 178.0477 1.1424 M+H 7027 C00198 ko00030,ko01100,ko01110,ko01200
3,4,5-Trimethoxycinnamic acid 238.0841 6.2427 M+H-H2O 735755 - --
2-Phenylphenol 170.0732 7.4324 M+H 7017 C02499 --
2-Phenylbutyric acid 164.0837 6.5078 M+Na 7012 - --
Quercetagetin 318.0376 3.7896 M+H-H2O 5281680 - --
Guaiacol 124.0524 3.9425 M+CH3CN+H 460 C15572 --
2-Hydroxybenzaldehyde 122.0368 3.3705 M+H-H2O 6998 C06202 ko01100
2-Hydroxybenzyl alcohol 124.0524 3.2931 M+H 5146 C02323 --
3-[(E)-[(3aR,4S,5S,6aR)-4-[(E,3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic acid 396.2301 5.9636 M-H+2K 6439874 - --
Tricin 7-(2''-rhamnosyl)-alpha-galacturonide 652.1639 4.3403 M+Na 5491778 - --
Convoline 307.142 4.8971 M+H 443002 C10855 --
7-Galloylcatechin 442.09 4.3093 M+H 74490567 - --
Dyspropterin 237.0862 1.5079 M+CH3CN+Na 135398695 C03684 ko00790,ko01100,ko01240
2-Methoxy-5-(trifluoromethoxy)phenol 208.0347 2.1321 3M+Na 18435772 - --
5'-Chloro-5'-deoxyadenosine 285.0629 1.8662 M+H 5327118 C19768 --
Theasinensin B 762.1432 3.008 M+ 467315 - --
1,2-bis(Heptanoylthio)glycerophosphocholine 513.2348 8.029 M+Na 57369907 - --
2,4-Dihydroxybenzoic acid 154.0266 3.3395 2M+Na 1491 - --
Piperitone 152.1201 7.8754 M+HCOO+2H 6987 - --
N-[(4-fluorophenyl)methyl]prop-2-en-1-amine 165.0954 1.6931 2M+Na 4717882 - --
Setamycin 815.4456 2.1479 M+H 6440917 - --
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid 523.257 5.7469 M+Na 11670893 - --
2-Bromo-1-(4-fluorophenyl)-2-phenylethanone 291.9899 3.1699 M+H-H2O 11300837 - --
3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid 240.9964 0.8507 M+H 7131995 - --
Murrangatin 276.0998 5.4983 2M+H 389002 - --
Phenethyl rutinoside 430.1839 7.3 M+Na 14312558 - --
Cyanidin 3-(4-acetylglucoside) 491.119 6.3202 M+NH4 74976937 - --
Ponfolin 380.1988 11.2549 M+2Na-H 174673 - --
Notopterol 354.1467 9.8441 M+H-H2O 5320227 C17499 --
Gingerglycolipid B 678.3827 7.9676 M+H 10009754 - --
Cinnamtannin B1 864.1902 3.2312 M+H-C6H10O4 475277 C17631 --
Cefepime 480.125 3.0304 M+H-COCH2 5479537 C08111 --
Phthalic acid 166.0266 2.2426 M+H-H2O 1017 C01606 ko01100,ko02010
s-Dihydrodaidzein 256.0736 4.0809 M+CH3CN+H 11492597 - --
15-deoxy-δ-12,14-PGJ2 316.2038 8.4118 M+H 5311211 C14717 ko00590
Clausenacoumarine 366.1103 6.4297 M+Na+HCOOH 6439823 - --
Leukotriene B4 ethanolamide 379.2723 7.3407 M+2Na-H 5283127 - --
tert-butyl 4-(4-iodo-1H-pyrazol-1-yl)piperidine-1-carboxylate 377.06 3.123 M+Na+NaCOOH 45480389 - --
3-Methoxysalicylic acid 168.0423 3.2621 2M+Na 70140 - --
Flumiclorac-pentyl 423.1249 10.3993 M+NH4 443048 - --
5-(2,3-Difluorophenyl)pyridin-2-amine 206.0656 1.8976 2M+2Na-H 29893131 - --
(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid 352.1093 9.4251 M+H-H2O 445702 - --
Butanoic acid, 4-((1,2-dioxohexadecyl)amino)-, ethyl ester 383.3036 6.0101 M+H 15950454 - --
Benzothiazole, 2-(3,4-dimethoxyphenyl)-5-fluoro- 289.0573 4.2863 M+H 6712941 - --
N-[(3S)-Tetrahydro-2-oxo-3-furanyl]hexadecanamide 339.2773 5.9747 M+H 11609787 - --
2-Methyl-1-pyrroline 83.0735 1.0504 M+H 70103 C20808 --
3-Formylphenylboronic acid 150.049 5.2989 3M+Na 2734356 - --
1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (R)- 184.0736 2.752 M+Na+HCOOH 688030 - --
L-Fucose 164.0685 4.1875 M+H-2H2O 17106 C01019 ko00051,ko00520,ko01100,ko01250
Diethyl tartrate 206.079 2.5216 M+H 62333 - --
Inositol 180.0634 0.9732 M+Na+HCOOH 892 C00137 | C06151 | C06152 | C06153 | C19891 --
Gramine 174.1157 7.4324 M-H+2Na 6890 C08304 --
2-Hydroxyethyl salicylate 182.0579 3.1075 M+Na+HCOOH 6880 - --
7-Ethoxy-4-methylcoumarin 204.0786 8.0594 M+H 66595 - --
N-(2-methoxybenzyl)-N-(thien-2-ylmethyl)amine 233.0874 5.6522 3M+K 2115238 - --
4-(Difluoromethyl)-6-(2-furyl)-2-hydrazinopyrimidine 226.0666 1.4007 3M+2K-H 7018705 - --
MK-2048 461.1266 6.5233 M+Na 54698642 - --
Glycyl-L-leucine 188.1161 1.5998 M+Na+HCOOH 92843 C02155 --
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 240.0998 3.3073 M+NH4 123979 - --
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol 511.1901 5.207 M+H 22833589 - --
Olodaterol 386.1842 7.5535 M+H 11504295 C76830 --
3,4,5-Tricaffeoylquinic acid 678.1585 7.4324 M+Na 6440783 - --
Pavetannin B6 864.1902 2.6618 M+H 13990885 - --
Vinblastine 810.4204 7.2012 M+H 13342 - --
1-Oleoyl-2-acetyl-sn-glycerol 398.3032 8.2123 M+H-H2O 6437055 - --
(5R)-Dihydrothymine 128.0586 7.4324 M+Na+HCOOH 676415 C21028 ko00240,ko01100
2-{4-[(N-phenylpentanamido)methyl]phenyl}benzoic acid 387.1834 2.752 M-H+2Na 51529932 - --
RA VII 770.3639 4.0194 M+2Na-H 3034401 - --
1-Naphthylacetic acid 186.0681 4.0194 M+NH4 6862 C13014 --
1-Naphthaleneacetamide 185.0841 5.0504 M+CH3CN+Na 6861 C18533 --
Brompheniramine 318.0732 1.5385 2M+H 6834 C06857 --
Mirtazapine 265.1579 3.2006 M+H 4205 C07570 --
Curculigoside 466.1475 4.5402 M-H+2Na 158845 - --
Flusilazole 315.1003 3.0304 M+Na+HCOOH 73675 C18733 --
2-n-Undecyltetrahydrothiophene 242.2068 10.5533 3M+Na+2K-H 134998 - --
Pentalenolactone F 278.1154 6.6096 M+Na 11065764 C20397 ko01100,ko01110
N-cyclohexyl-6-mercapto-N-methylpyridine-3-sulfonamide 286.081 4.8189 M+2Na-H 4962172 - --
[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetic acid 254.991 0.6638 M+2H-C2H4 2463145 - --
4-(3-Hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one 274.0776 3.9731 3M+Na+K 3361682 - --
1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine 477.2855 8.2586 M+H 52925130 - --
N-(1H-benzo[d]imidazol-2-yl)-3-cyanobenzamide 262.0855 8.0645 2M+K 2635761 - --
Pyridoxamine 168.0899 2.321 M+CH3CN+H 1052 C00534 ko00750,ko01100
Benzyl butyl phthalate 312.1362 10.4761 M+Na 2347 - --
Coenzyme A 767.1152 2.321 M+H-CH2 6816 - --
Cefpirome 514.1093 5.5136 M+H 5479539 C11199 --
Rosavin 428.1682 5.9636 M+Na 9823887 - --
3-[(2-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine 220.0783 6.6622 3M+2Na 4317248 - --
Lormetazepam 334.0276 2.5216 M+H-H2O 13314 - --
(S)-4-(1-(5-chloro-2-(4-fluorophenoxy)benzamido)ethyl)benzoic acid 413.083 3.355 2M+H 11524454 - --
Temazepam 300.0666 3.5188 M+H-H2O 5391 C07125 --
Asterina 330 288.1321 2.1795 M+H 13194807 - --
Raloxifene 473.1661 2.9995 M+H 5035 C07228 --
Catechol, pentaacetate, (+)- 500.1319 3.8202 M+Na 3363314 - --
[2-(3,5-Dimethoxy-4-hydroxycinnamoyloxy)ethyl]trimethylaminium 310.1654 4.8658 M+ 89287 C00933 ko00940,ko01110
Toxoflavin 193.06 5.8252 M+HCOO+2H 66541 - --
Lapachol 242.0943 4.0039 2M+K 3884 C10366 --
Dibutyl phthalate 278.1518 9.6126 M+K 3026 C14214 --
Syrosingopine 666.2789 5.7626 M+H 6769 - --
2-amino-N-cyclopentyl-1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide 367.2008 2.2581 M+Na 1882365 - --
Dihydrobiochanin A 286.0841 6.8912 2M+K 439784 C02675 ko00943
Lisinopril dihydrate 441.2475 2.2581 M+H+HCOOH 5362118 - --
Cetirizine 388.1554 8.7848 M+H+HCOOH 2678 C07778 --
4,4'-Methylenebis(2-methylaniline) 226.147 3.4952 M+H-H2O 13283 C19260 --
LPE(0:0/20:4) 543.3325 8.8472 M+H 53480936 - --
4,5-Dihydroxypyrene 234.0681 6.7632 2M+Na 9543281 C18250 --
Saucernetin 372.1937 11.1155 M-H+2Na 443018 - --
Nefazodone 469.2245 9.8131 M+K 4449 C07256 --
Mercaptoacetyl-Phe-Leu 352.1457 4.9126 M+Na+CF3COOH 134204 C03292 --
HC-Toxin 436.2322 3.0149 M+K+HCOOH 107864 - --
1-Methylphenanthrene 192.0939 0.6115 M+Na 13257 C19457 --
Diflufenican 394.0741 3.0612 M+H 91735 C18549 --
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 580.1428 4.0349 M+H-H2O 179685 - --
Neocarlinoside 580.1428 5.8713 M+H-H2O 442618 C10109 --
Alanycarb 399.1286 3.9272 M+HCOO+2H 9576091 C18414 --
Isochinomin 436.1006 3.355 M+H-H2O 75253041 - --
Cyclododecanone 182.1671 8.3201 3M+2K-H 13246 - --
Riboflavin 376.1383 3.092 M+H 493570 C00255 ko00740,ko01100,ko01110,ko01240,ko02010
Rotenone 394.1416 6.5078 M+Na+HCOOH 6758 C07593 ko00943,ko01110
1,5-Dihydroxynaphthalene 160.0524 1.8662 M+2H 6749 - --
Methylprednisolone 374.2093 1.3701 M+2Na-H 6741 - --
3-Methylindole 131.0735 3.6796 2M+Na 6736 C08313 ko00380
DL-3-Phenyllactic acid 166.063 3.1389 M+Na+HCOOH 3848 C01479 ko00960,ko01110
Aceclidine 169.1103 3.3938 2M+2K-H 1979 - --
Bifenthrin 422.126 4.68 M+Na 5281872 - --
Cefpodoxime 427.062 2.0218 M+K 6335986 C08114 --
2,2,6,6-Tetramethyl-4-piperidinone 155.131 1.9354 M-2H+3Na 13220 - --
Ozagrel 228.0899 5.3468 2M+K 5282440 - --
Benfuracarb 410.1875 1.1424 M+2H 54886 - --
Precorrin-2 864.3065 10.338 M-2H+3Na 5280516 C02463 ko00860,ko01100,ko01110,ko01240
Ranitidine 314.1413 3.5891 M+CH3CN+H 3001055 - --
Antibiotic OA 6129B(sub 1) 473.1832 5.2683 M+K 133928 - --
Ofloxacin 361.1438 0.8354 M+K 4583 C07321 --
2-Methoxyhydroquinone 140.0473 1.8662 M+H-H2O 69988 - --
Glyfoline 361.1162 2.7369 M+H 5480208 - --
delta-Hexanolactone 114.0681 2.0536 M+Na 13204 - --
Sanguiin H1 786.0916 6.461 M+H 14429413 - --
Tetradecanedioic acid 258.1831 9.1563 2M+H 13185 - --
Triasulfuron 401.0561 0.9732 M+CH3CN+H 73282 - --
3-Phosphoglycerate 185.9929 8.4426 2M+Na 724 C00597 --
Visnagin 230.0579 4.5556 M+HCOO+2H 6716 C09049 --
2-Pyrimidin-2-yl-propionic acid 152.0586 4.4019 M-H+2Na 17937042 - --
Zofenopril calcium 896.1606 4.7566 M+2H 3033690 - --
Dichlorophenyl-bis-triazolylpropanol 338.045 2.1008 2M+Na+K-H 133777 - --
Silenoside A 642.3615 7.8601 M+Na 196202 - --
8,8'-Methylenebiscatechin 592.1581 3.4329 M+H 46182787 - --
2,4-Dihydro-4-(4-bromophenyl)-5-(2-hydroxyphenyl)-3H-1,2,4-triazole-3-thione 348.9708 2.4437 M+Na 2389212 - --
Diphenylmethylene-Glycine benzyl ester 329.1416 3.7434 M+K 11782449 - --
15-KETE 318.2195 10.8044 M+K+HCOOH 5280701 C04577 ko00590
2-[(1R,5R)-5-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 776.2833 4.5402 M+Na 71448959 C17871 --
6''-Malonylastragalin 534.101 3.3705 M-2H+3Na 14162698 - --
Clarithromycin 747.4769 11.0255 M+H 84029 C06912 --
Warfarin 308.1049 4.4946 2M+Na 54678486 C01541 --
Quinalizarin 272.0321 3.7896 M+H 5004 - --
Dehydrocholic acid 402.2406 10.2919 2M+Na 6674 - --
(-)-Isopiperitenone 150.1045 3.2321 M+HCOO+2H 439733 C02485 ko00902,ko01110
Presilphiperfolan-8beta-ol 222.1984 6.4297 M+H 10775424 C19756 --
Prim-O-glucosylcimifugin 468.1632 2.9995 M+H 14034912 - --
3-(4-Hydroxy-3-methoxyphenyl)propanal 180.0786 4.649 M+Na+HCOOH 529899 - --
Gadopentetic acid 548.0393 2.6306 M+H-CO 6857474 - --
[(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 500.1844 4.5251 M+Na 9811617 - --
methyl 5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-[1-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]ethyl]spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 778.232 5.1763 M+H-H2O 3563944 - --
Chrysoeriol 4',7-diglucuronide 652.1276 3.5264 M+H-C2H4 74977716 - --
PE(P-16:0/18:2(9Z,12Z)) 699.5203 11.4408 M+Na 52925127 - --
Furafylline 260.0909 1.3854 M-H+2K 3433 - --
Artemisinic acid 234.162 6.1185 M-2H+3K 10922465 C20309 --
Helicide 284.0896 2.1953 2M+K 12896796 - --
Bakers yeast extract 274.0994 4.8502 2M+Na 24973165 - --
Diafenthiuron 384.2235 11.2549 M+ 3034380 C18781 --
(6E)-8-oxogeranial 166.0994 6.2892 M+H 11073781 C17622 ko00902,ko01100,ko01110
(2S)-2-amino-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid 385.1138 2.0851 M+NH4 6323481 - --
Deoxycytidine diphosphate 387.0233 2.0536 M+H-2H2O 150855 C00705 ko00240,ko01100,ko01232
3-Amino-2-oxazolidone 102.0429 1.8974 M+H 65725 - --
Sulfamethoxypyridazine 280.063 9.7202 M+H 5330 - --
Dapsone 248.0619 4.649 2M+H 2955 C07666 --
Nodinitib-1 287.0728 2.9844 2M+NH4 1088438 C76555 --
Forsythiaside 624.2054 3.355 M+K+HCOOH 5281773 - --
3,3'-Digalloylprocyanidin B2 882.1643 4.4174 M+Na 124016 - --
9H-Xanthene-4-sulfonic acid, 1,3-dihydroxy-5-methoxy-9-oxo- 338.0096 3.3716 M+Na 11222617 - --
3-Hydroxy-10'-apo-b,y-carotenal 392.2715 10.43 2M+Na+K-H 87443544 - --
Neocarzinostatin chromophore 659.2003 2.4594 M+K+NH3 447545 - --
20-Hydroxyeicosatetraenoic acid 320.2351 8.5196 M-H+2Na 5283157 C14748 ko00590,ko01100
2,2-Bis(4-hydroxy-3-methylphenyl)propane 256.1463 1.3956 M+K+HCOOH 6620 - --
Camphene 136.1252 7.4624 M+H 6616 C06076 --
Pantothenic acid 219.1107 2.1008 M+H 6613 C00864 ko00410,ko00770,ko01100,ko01110,ko01240
Oxytetracycline 460.1482 9.1901 M+H 54675779 C06624 ko01100,ko01110
Isobutyric acid 88.0524 6.5566 M+Na 6590 C02632 ko01100
Acrylamide 71.0371 0.8507 M+H 6579 C01659 --
6-Sialyl-N-acetyllactosamine 674.2382 2.6768 M+K+HCOOH 16212424 - --
4-fluoro-N-(pyridin-3-ylmethyl)aniline 202.0906 2.7829 3M+2H 645683 - --
Carbophenothion 341.9739 0.743 M+H 13081 C18968 --
3-Deaza-2'-deoxyadenosine 250.1066 3.9425 M+K 122636 - --
Asn-Pro 229.1063 3.4015 M-H+2Na 9920984 - --
Mdppp 247.1208 2.0851 M+K 6430845 - --
Penitrem E 599.3247 8.7221 M+H 3086087 C20597 --
Okadaic acid 804.466 11.1772 M+H-2H2O 446512 - --
Hydroxylamine 33.0215 0.6482 3M+H+Na 787 C00192 ko00910,ko01100
Pyruvaldehyde 72.0211 1.4007 2M+H 880 C00546 ko00260,ko00620,ko00640,ko01100
Dinaciclib 396.2274 5.9946 M+H 46926350 - --
(2-Hydroxy-2-oxo-1,2lambda5-oxaphospholan-5-yl)methyl (Z)-octadec-9-enoate 416.2692 11.0386 M+H 10112619 - --
2-Chloro-5-(trifluoromethylsulfonyl)aniline 258.9682 0.6482 M+Na 2063296 - --
(+)-Fenchone 152.1201 6.5566 M+HCOO+2H 14525 C11387 --
methyl (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate 265.095 5.7782 2M+K 23659588 - --
2-Methoxy-4-vinylphenol 150.0681 1.3854 M+K 332 C17883 --
4-Methyl-1-phenyl-2-pentanol 178.1358 6.0101 M+H-H2O 62661 - --
Oxadixyl 278.1267 1.5309 2M+Na+K-H 53735 C18753 --
cis-ACCP 222.0769 9.0488 2M+H 44457233 - --
(-)-Arctigenin 372.1573 6.3279 M+H-2H2O 64981 C10545 --
4-(2-Morpholinoethyl)-3-thiosemicarbazide 204.1045 5.0212 3M+H+K 736209 - --
Isoscopoletin 192.0423 4.2633 M+Na 69894 C18079 ko00999
Ethyl eburnamenine-14-carboxylate 350.1994 5.5596 M+H 5673 - --
3,4-Dihydroxymandelic acid 184.0372 0.3389 M+H-2H2O 85782 C05580 ko00350,ko01100
Riboprine 335.1594 2.0453 M+CH3CN+H 24405 - --
trans-Dideoxyclovamide 327.1107 3.7434 M+H 15825666 - --
1-O-Hexadecyl-2-acetyl-sn-glycerol 358.3083 7.5995 M+H-H2O 11024766 - --
3-Indoleacetonitrile 156.0687 3.9578 M+K 351795 C02938 ko00380,ko01100
7b-Hydroxy-3-oxo-5b-cholanoic acid 402.277 7.1392 M+H 22833531 - --
Americanin B 492.142 10.3226 M+Na 73352644 - --
Triethyl citrate 276.1209 3.5578 2M+K 6506 - --
Acetyl tributyl citrate 402.2254 10.2612 M+H-COCH2 6505 - --
Tromethamine 121.0739 1.8974 M+HCOO+2H 6503 C07182 --
Chlorthalidone 338.0128 4.5866 M+H 2732 - --
Garcinone C 414.1679 2.5834 M-H+2Na 44159808 - --
Nizatidine 331.1137 5.6677 2M+K 3033637 C07270 --
3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)propanimidamide 337.0449 2.5522 2M+H 5702160 - --
Prednisolone tebutate 458.2668 4.3711 M+K+CF3COOH 93055 C08182 --
1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine 493.3168 7.9676 M+ 24779461 C04230 ko00564
2'-Hydroxydaidzein 270.0528 3.2006 M+H 5280520 C02495 ko00943,ko01110
Phenylalanylproline 262.1317 3.2312 2M+K 7020642 - --
Quizalofop-ethyl 372.0877 3.7434 2M+H 53518 C18530 --
Quizalofop 344.0564 7.0927 M+H 178795 C18763 --
3,4-Bis[(3-hydroxyphenyl)methyl]oxolan-2-one 298.1205 5.1298 M+NH4 123917 - --
1,2-Cyclohexanedione 112.0524 5.8713 2M+Na 13006 C06105 --
Sultamicillin 594.1454 0.6872 3M+2Na+K-H 444022 - --
Enalaprilat 348.1685 1.5232 M+CH3CN+H 5462501 - --
Sphinganine 301.2981 7.3465 M+H 91486 C00836 ko00600,ko01100
Olaparib 434.1754 2.0218 M-2H+3Na 23725625 - --
Geranyl diphosphate 314.0684 3.2931 M+K 445995 C05847 ko00130,ko01100,ko01110,ko01240
Phaseollidin hydrate 342.1467 8.9707 M+H 440593 C05229 --
Methyl allophanate 118.0378 2.8925 M+H 12976 - --
Myricoside 756.2477 3.092 M+K+HCOOH 5281784 C10479 --
4-Oxo-4-(pyridin-3-yl)butanal 163.0633 1.1424 M+H 115084 C19567 ko00760,ko01100
Secobarbital 238.1317 3.8049 M-H+2K 5193 - --
Ethylmorphine 313.1678 1.5537 M+H 5359271 C07537 --
Codeine 299.1521 2.8299 M+H-2H2O 5284371 C06174 ko00950,ko01100,ko01110
Hydrocortamate 475.2934 8.0822 M+Na+HCOOH 84088 - --
Trichloroacetic acid 161.9042 9.0332 M+Na 6421 C11150 --
Tanespimycin 585.305 8.0442 M+H 6505803 - --
2-Amino-1-phenylethanol 137.0841 1.8974 M+H-H2O 1000 C02735 --
Lacto-N-triaose 545.1956 3.5118 M+H-2H2O 53477860 - --
Lys-Gly 203.127 3.8662 M+H 7022320 - --
Chaps 614.3965 11.0386 M+H 107670 - --
Fludarabine phosphate 365.0537 1.2232 M+Na+HCOOH 30751 - --
Debromohymenialdisine 245.0913 0.9732 2M+K 135451156 C19897 --
1,5-Anhydro-D-fructose 162.0528 0.9732 M+Na+HCOOH 126517 C06485 --
Perfluorooctanesulfonamide 498.9535 0.5866 M+H-COCH2 69785 - --
Lovastatin 404.2563 7.6911 M+Na+HCOOH 53232 C07074 --
Lovastatin acid 422.2668 8.8005 M+H-H2O 64727 C21130 ko01100,ko01110
7,8,4'-Trihydroxyisoflavone 270.0528 3.5969 M+HCOO+2H 5466139 - --
1-(1-Pyrrolidinylmethyl)-2-naphthol 227.131 3.6508 M+K 194653 - --
tert-Butylamine 73.0891 1.1424 M+H+CF3COOH 6385 - --
2-Methylaziridine 57.0578 7.0927 3M+H 6377 C19257 --
N-(2,6-dimethylphenyl)-2,2,2-trifluoroacetamide 217.0714 4.172 M+H 139036 - --
Vanilloloside 316.1158 4.0962 M+K+HCOOH 44577222 - --
Tylactone 394.2719 10.4761 M+H 10250053 C12000 ko01100,ko01110
5-(5-Chloro-2,4-Dihydroxyphenyl)-N-Ethyl-4-(4-Methoxyphenyl)isoxazole-3-Carboxamide 388.0826 4.7343 M+H 135446210 - --
N-octanoylsphingosine 425.3869 10.1537 M+H-H2O 5702614 - --
Bromobutide 311.0885 2.5216 M+HCOO+2H 53079 - --
nectandrin-B 344.1624 7.0462 M+Na 156517 - --
2-[4-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one 550.1686 5.3143 M+Na 45360052 - --
1-Cyano-2-hydroxy-3-butene 97.0528 0.4464 M+H-H2O 91586 - --
5,6,7,8-Tetrahydropterin-6-carboxylic acid 211.0705 6.7693 M+CH3CN+Na 135911925 C20239 ko00790,ko01100
Dinoprostone 352.225 7.6911 M+K+HCOOH 5280360 C05103 ko00100,ko01100,ko01110
1-O-Octadecyl-SN-glycero-3-phosphocholine 509.3845 6.3513 M-H+2K 2733532 C04317 ko00565,ko01100
LPC(O-16:0/2:0) 523.3638 9.9832 M+H 108156 - --
N-(2-Amino-5-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide 390.1492 5.2036 M+K 9800555 - --
Sulfometuron-methyl 364.0841 4.6645 2M+H 52997 C10955 --
5-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3,4-thiadiazole-2-thiol 297.0606 0.7271 M+H 2427282 - --
4-Oxatetradecanoic acid 230.1882 8.7221 M+CH3CN+H 1754 - --
Doxazosin 451.1856 2.6618 M+H 3157 C06970 --
4-Hydroxy Duloxetine b-D-Glucuronide 489.1457 1.2488 M+2K-H 29981513 - --
Apimaysin 560.153 10.9921 M+H 194566 - --
Pimobendan 334.143 3.9884 M+Na+HCOOH 4823 - --
Methotrexate sodium 498.1352 9.7202 M+H+HCOOH 11329481 - --
Sethoxydim 327.1868 7.4474 M+Na+K-H 135491830 C18539 --
Enoxacin 320.1285 5.2989 M+Na 3229 C06979 --
Propane 44.0626 1.2412 M+CH3CN+H 6334 - --
Arginine 174.1117 0.7743 M+H 6322 C00062 ko00220,ko00261,ko00330,ko00470,ko00970,ko01100,ko01110,ko01230,ko02010
7-chloro-L-tryptophan 238.0509 5.5906 2M+Na 3081936 C19687 ko01100,ko01110
leukotriene D4 496.2607 6.3262 M+H 5280878 C05951 ko00590,ko01100
11-hydroxy-5Z,8Z,11E,14Z-eicosatetraenoic acid 320.2351 8.5662 M+HCOO+2H 14123410 - --
5-Geranyloxy-7-methoxycoumarin 328.1675 9.4389 M+H 6441377 - --
Acanthoside B 580.2156 5.9326 M-H+2Na 443024 - --
Ventinone A 314.079 6.7693 2M+H 442767 C10407 --
(3Z,5S,6S,7S,9R,11Z,13Z,15S)-6-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione 711.4194 8.3962 M+H 101831739 - --
N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid 229.062 4.2478 2M+H 81831 C05353 --
Sinapic acid 224.0685 3.7743 M+H-H2O 637775 C00482 ko00940,ko01100,ko01110
Cerubidin 527.1791 2.7218 M-2H+3Na 2958 - --
Rugosinone 353.0899 4.2326 M+2Na-H 442350 C09634 --
Omeprazole 345.1147 5.9946 M+K+HCOOH 4594 C07324 --
6''-O-Acetylgenistin 474.1162 3.7743 M+HCOO+2H 5315831 - --
Bifendate 418.09 4.2786 M+K 108213 - --
alpha-Guanidinoglutaric acid 189.075 4.6396 2M+K 135313 C03140 --
(1R,2S)-Naphthalene 1,2-oxide 144.0575 6.5156 M+Na+HCOOH 155957 - --
5'-Fluoro-5'-deoxyadenosine 269.0924 1.8192 M+H 448403 C19766 --
Cyanidin 3-sambubioside 5-glucoside 743.2035 3.9425 M+ 10197243 C20493 ko00942
Lidocaine hydrochloride 270.1499 3.7434 M+H-H2O 6314 - --
Guanine 151.0494 1.5232 M+H 135398634 C00242 ko00230,ko01100,ko01232
L-Isoleucine 131.0946 0.9888 M+H 6306 C00407 ko00280,ko00290,ko00460,ko00960,ko00966,ko00970,ko01100,ko01110,ko01210,ko01230,ko02010
Adenine 135.0545 1.1777 M+H 190 C00147 ko00230,ko00908,ko01100,ko01110,ko01232
Cordycepin 251.1018 1.3854 M+HCOO+2H 6303 C08431 --
Psoromic acid 358.0689 6.3513 M+H-H2O 23725 - --
L-Leucyl-L-alanine 202.1317 1.8662 M+H 81721 - --
Imiprothrin 318.158 4.2175 M+Na 123622 - --
24-epi-Brassinolide 480.3451 10.8447 M+H 443055 C11049 --
p-Coumaroylagmatine 276.1586 2.4437 M-H+2K 5280691 C04498 ko00330,ko01100
L-Epicatechin 290.079 3.1699 M+H 1203 C17590 --
6-Amino-1-benzyl-5-methylaminouracil 246.1117 3.8356 3M+2H 726225 - --
Dehydro-L-(+)-ascorbic acid dimer 348.0329 6.1185 2M+Na 4613280 - --
Rifabutin 846.4415 7.3715 M+Na 135398743 C07235 --
Ceftazidime pentahydrate 546.0991 2.8768 M+H 5484131 - --
9,11-methane-epoxy Prostaglandin F1alpha 352.2614 9.8131 M+H 53394560 - --
2-Ammonio-3-sulfanylpropanoate 121.0197 0.8354 M+H 5260155 - --
Dehydrocarpaine I 476.3614 7.7942 M+H 131750991 - --
Sulfamethoxazole 253.0521 6.953 M+HCOO+2H 5329 C07315 --
MeOSuc-Ala-Ala-Pro-Val-AMC 627.2904 4.4334 M+H 25108618 - --
Neolinustatin 423.1741 5.2138 M-2H+3Na 119533 C08336 --
Linustatin 409.1584 5.19 M+Na 119301 C08333 --
Aflatoxin B2 alpha 314.079 4.9433 M+H 23648 C16753 ko00254,ko01100,ko01110
4,4'-Dihydroxy-alpha-methylstilbene 226.0994 5.1763 M+NH4 5282240 - --
2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate 222.1004 2.0377 M+H 6992303 - --
Prilocaine 220.1576 1.7716 M-2H+3Na 4906 C07531 --
3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylchromen-2-one 374.1154 5.9326 M+K 5498512 - --
Spinosin 608.1741 6.3357 M+Na 155692 C17834 --
Mestranol 310.1933 1.3904 M-2H+3K 6291 C07618 --
21-Hydroxypregn-4-ene-3,11-20-trione 344.1988 5.4367 2M+H 6290 C05490 --
L-Valine 117.079 0.839 M+H 6287 C00183 ko00280,ko00290,ko00311,ko00460,ko00770,ko00966,ko00970,ko01100,ko01110,ko01210,ko01230,ko01240,ko02010
1-O-feruloyl-beta-D-glucose 356.1107 3.6508 M+Na 13962928 C17759 --
N-[(R)-4-phosphopantothenoyl]-L-cysteine 402.0862 3.123 M-2H+3Na 440304 C04352 ko00770,ko01100,ko01240
Terretonin 488.2046 4.5866 M+ 109374149 - --
Pro-Ser 202.0954 1.6776 M+Na+HCOOH 7408257 - --
Trp-Asp 319.1168 3.2459 M+CH3CN+H 7019108 - --
(S)-2-Acetolactate 132.0423 1.756 M+H 440878 C06010 ko00290,ko00650,ko00660,ko00770,ko01100,ko01110,ko01210,ko01230
Reboxetine 313.1678 1.7166 M+Na 127151 - --
9s,13r-12-Oxophytodienoic Acid 292.2038 8.7064 M+H-H2O 14037063 - --
Oxoamide 192.0899 2.3363 3M+Na+K-H 436 - --
Pro-Lys 243.1583 2.1008 M+K 9209431 - --
5-(Diphenylphosphinyl)pentanoic acid 302.1072 3.4641 2M+H 10380172 - --
Cathinone 149.0841 5.8252 M+K 62258 C08301 ko00996,ko01100,ko01110
(±)12-HETE 320.2351 8.5041 M+H 13786989 C14777 ko00590
Tetraethylammonium bromide 209.0779 1.8543 M+Na 6285 - --
1,1,1-Trichloroethane 131.93 0.4617 M+CH3CN+H 6278 C18246 --
Spermine 202.2157 2.0058 M-2H+3K 1103 C00750 ko00330,ko00410,ko00480,ko00770,ko01100,ko01240
Benzene 78.047 2.5522 M+CH3CN+H 241 C01407 ko01100
Cytosine 111.0433 1.1424 M+H 597 C00380 ko00240,ko01100,ko01232
N-[2-(5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy-5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide 910.3278 5.7782 M+Na 4582185 - --
Cyanidin 3-O-glucoside 484.0772 3.092 M+ 197081 - --
Cefpiramide 612.1209 3.9118 M+H 636405 C13376 --
(R)-Dimethyl 2-hydroxysuccinate 162.0528 2.4594 2M+K 11062697 - --
5-HETE 320.2351 7.9983 M-H+2Na 5280733 C04805 ko00590
Herbimycin 574.289 4.6022 M+K 5311102 - --
1-(2-Oxo-2-piperidin-1-ylethyl)piperazine 211.1685 4.4328 M+H-CH3 2760439 - --
2,6-Dimethyl-4-hydroxybenzaldehyde 150.0681 2.7829 2M+K 591072 - --
Mitoxantrone hydrochloride 516.1542 2.8611 M+K 51082 - --
2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 318.2559 1.2034 M-2H+3K 125835 - --
Glyc-Pro 172.0848 1.9278 2M+Na 79101 - --
Lornoxicam 370.9801 1.1271 M+Na 54690031 C76243 --
Z-Phenylacetaldoxime 135.0684 3.0149 M+HCOO+2H 5939523 - --
CID 155551 562.1606 10.1845 3M+H+Na 155551 - --
3-Oxoglycyrrhetinic acid 468.324 8.3353 M+Na 111253 C02943 --
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide 152.0586 2.0536 2M+Na 69698 C05842 ko00760,ko01100
[4-(4-Chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone 309.1244 1.9741 M+Na 976980 - --
3,4-Dibromo-2,5-dimethylthiophene 1,1-dioxide 301.8435 0.711 3M+Na+K-H 818893 - --
DL-Lysine 146.1055 1.5614 3M+Na+2K-H 866 - --
Asparagine 132.0535 1.2034 M+H-2H2O 6267 C00152 ko00250,ko00460,ko00970,ko01100,ko01110,ko01230
Swertisin 446.1213 4.2175 M+H 124034 C17835 --
1,3-Diazaspiro[4.4]nonane-2,4-dione 154.0742 1.1424 M+H 94745 - --
Tubocurarine chloride 609.2965 9.5973 M+H 6000 C07547 ko00950
Halofantrine 499.1657 10.2404 M+H 37393 - --
3-Methoxybenzyl alcohol 138.0681 4.4097 M+Na+HCOOH 81437 C03352 --
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid 310.1529 11.3633 M+Na 240667 - --
3-Carboxymethylbenzanthrone 320.0507 3.3086 M+K 50603 - --
4-(3-Hydroxybutyl)phenol 166.0994 4.3558 M+Na+HCOOH 97790 C17690 --
s-Triazolo(3,4-b)benzothiazole-3-thiol 206.9925 1.7798 M+K+NaCOOH 692277 - --
Gamma-Caprolactone 114.0681 3.4329 M+H 12756 - --
Aleuritic acid 304.225 9.0801 M+H-2H2O 10790 - --
Rubemamine 371.1733 2.4437 M+K+HCOOH 1042026 - --
(-)-Glycinol 272.0685 3.8202 M+H-H2O 129648 C01263 ko00943,ko01110
Brivudine 332.0008 2.5216 M+CH3CN+Na 446727 - --
trans-Vaccenic acid 282.2559 11.0694 M+H-H2O 5281127 C08367 --
Biotin amide 243.1041 0.7896 2M+K 83831 C01893 --
16-Oxohexadecanoic acid 270.2195 8.7064 M-H+2Na 15931626 C19614 ko00073,ko01100
N6-Acetyl-L-lysine 188.1161 1.0504 M+H 92832 C02727 ko00310,ko01100
Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)- 430.1628 0.5904 M+K 155245 - --
Myrtillin 500.0722 4.6179 M+H-H2O 165558 - --
Genipin 226.0841 2.7986 M+CH3CN+H 442424 C09780 --
Salicylic acid 138.0317 3.7743 M+H 338 C00805 ko00996,ko01100,ko01110,ko04075
Amodiaquine hydrochloride 427.0985 3.1852 M+ 6246 - --
Pulegone 152.1201 7.5381 M-2H+3Na 442495 C09893 ko00902,ko01110
Alphazurine 748.1583 2.7218 M+ 123671 - --
3-Hydroxy-3',4'-dimethoxyflavone 298.0841 5.4504 M+H 97143 - --
Astemizole 458.2482 3.7765 M-2H+3K 2247 C06832 --
Oxantel pamoate 604.221 2.6149 M+K 5281086 - --
[(10S,12S,13E,14R,16S,18R)-13-ethylidene-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate 350.163 5.3451 M-2H+3Na 91820485 - --
Peonidin-3-glucoside 463.124 3.7743 M+ 443654 C12141 ko00942
Glu-Thr 248.1008 8.0594 M+H 6998031 - --
5,7-Dihydroxyflavanone 256.0736 3.9578 2M+K 238782 - --
Nitidine 348.1236 3.9118 2M+NH4 4501 C09595 --
Ala-Gly 146.0691 2.1008 2M+K 6998029 - --
Modafinil 273.0823 4.0962 2M+Na 4236 - --
Leu-Gly 188.1161 1.4773 M+H 97364 - --
Moschamine 352.1423 4.8031 M+H 5969616 - --
Oleandolide 386.2305 8.3052 M+2Na-H 443564 - --
Benfuresate 256.0769 4.9587 M+ 3034378 C18452 --
Ethenodeoxyadenosine 275.1018 7.5995 M+Na 10945668 - --
N-butyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 267.1484 2.1479 3M+K 219760 - --
6-Prenylnaringenin 340.1311 8.9707 M+H 155094 C09832 --
Cyhalothrin 449.1006 7.7437 M+CH3CN+H 5281873 - --
Carbadox 262.0702 10.6315 2M+Na 135511839 - --
Hydroxyzine 374.1761 2.2112 M+K+HCOOH 3658 C07045 --
Retinol 286.2297 4.7719 M-H+2Na 445354 C17276 --
N,N-Dimethylformamide 73.0528 0.3389 M+H 6228 C03134 --
alpha-Glyceryl linoleate 354.277 11.0694 M+H-H2O 6436630 - --
Aurasperone D 556.1369 5.7306 M+H-H2O 155008 C08995 --
Isepacin 667.2582 2.2816 M+K 636375 - --
Prochloraz 375.0308 1.8974 M+K 73665 C11182 --
Ser-His 242.1015 3.4718 2M+Na 7016094 - --
2-Methyl-4-propyl-1,3-oxathiane 160.0922 0.4693 M+H-COCH2 101010 - --
Prolylglutamic acid 244.1059 1.7245 M+CH3CN+H 194260 - --
Naringenin 272.0685 6.7693 M+Na 932 C00509 ko00941,ko00943,ko01100,ko01110
N-Dimethylaminoprostaglandin F2alpha 367.3086 9.7202 M+H 5283101 - --
Hydramethylnon 494.1905 2.9542 M-2H+3Na 5281875 - --
Isorhamnetin 3-galactoside 478.1111 5.4847 M+K+HCOOH 13245586 - --
Catalposide 482.1424 8.7378 3M+H+K 93039 - --
Echothiophate 256.1136 5.207 M+Na 10548 C06975 --
Tyr-Gly 238.0954 1.636 M+K 7021854 - --
4'-Cyano[1,1'-biphenyl]-4-yl 4-ethylcyclohexanecarboxylate 333.1729 2.2895 M+Na 171826 - --
2-Hexenal 98.0732 4.8971 2M+H 5281168 C08497 --
5-Fluoro-4-hydroxypyrimidine 114.0229 2.3971 M+Na 101497 - --
Fluocinolone acetonide 452.201 4.294 M-H+2K 6215 - --
Dimethyl sulfoxide 78.0139 1.0887 M+H 679 C11143 ko00920,ko01100
5-Hydroxymethyl-2-furancarboxaldehyde 126.0317 0.82 M+H 237332 C11101 --
Phosphocreatine 211.0358 8.3201 2M+NH4 9548602 C02305 ko00330,ko01100
Alpha-L-Fucose 164.0685 4.5099 M+H-2H2O 439554 C01019 ko00051,ko00520,ko01100,ko01250
Apraclonidine 244.0283 2.9844 M+H 2216 C07668 --
e-64 357.2012 10.4454 2M+H 123985 C01341 --
7-Hydroxyflavone 238.063 1.7559 2M+H 5281894 C11264 --
3,5-Dihydroxyflavone 254.0579 11.01 M+NH4 5393151 - --
Lys-Ser 233.1376 2.7218 M-2H+3Na 151428 - --
Ser-Leu 218.1267 1.6776 M-H+2K 7015695 - --
N-trans-p-Coumaroyloctopamine 299.1158 3.6814 M+H 23874492 - --
N-trans-Feruloyloctopamine 329.1263 4.6953 2M+H 24096391 - --
Moupinamide 313.1314 4.9132 M+H 5280537 C02717 --
Delphinidin 3-(acetylglucoside) 507.1139 4.0349 M+NH4 15385440 - --
Heterodendrin 261.1212 2.752 M+ 181804 C08332 --
Labriformin 617.2295 3.5264 M+Na 372740 - --
Pinotin A 625.1557 8.8618 M+CH3CN+H 21674154 - --
Piperacillin 517.1631 3.5264 M+Na 43672 C14034 --
Pivalanilide 177.1154 4.5099 M+H 81103 - --
(1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene 194.0732 6.2426 M+HCOO+2H 443197 - --
3-(2-Methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one 194.1307 5.556 M+H 111213 - --
9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione 364.205 1.8192 M+Na 239406 - --
Nimodipine 418.174 4.5413 M-H+2Na 4497 C07267 --
Pencycuron 328.1342 1.5385 M+H 91692 - --
(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol 188.0837 5.0675 M+HCOO+2H 5459789 C06589 ko01100
cis-1,2-Dihydro-3-ethylcatechol 140.0837 6.6622 M-2H+3Na 441155 C06727 ko01100
Cycloheximide 281.1627 4.0502 M+HCOO+2H 6197 C06685 --
Strophanthidin 404.2199 3.8509 M+ 6185 C19988 --
Uracil 112.0273 1.2336 M+H 1174 C00106 ko00240,ko00410,ko00770,ko01100,ko01232
Quinidine sulfate dihydrate 782.3561 7.9676 M+H 656862 - --
Glycyl-L-tyrosine 238.0954 4.4638 2M+K 92829 - --
Lofemizole 192.0454 4.7566 3M+Na 71967 - --
5-Bromo-5'-hexyl-2,2'-bithiophene 329.9934 7.3849 M+Na 59752457 - --
5-Bromo-DL-tryptophan 282.0004 0.602 M+H+HCOOH 96735 - --
Traumatin 212.1412 8.1457 M+H 5312889 C16309 ko00592,ko01110
Morin hydrate 320.0532 5.1471 M+H-H2O 16219651 - --
2'-Deoxyadenosine-5'-monophosphate 331.0682 4.2326 M+HCOO+2H 12599 C00360 ko00230,ko01100,ko01232
Nizoral 530.1488 5.7782 M+H 47576 - --
Mitoxantrone 444.2009 3.0304 M-H+2K 4212 C11195 --
H-Leu-Arg-Arg-Ala-Ser-Leu-Gly-OH 771.4715 10.384 M+Na 9962276 - --
Sulfameter 280.063 3.4641 2M+H 5326 - --
1-Ethyl-3-methylimidazolium 111.0922 2.1479 M+K+NH3 174076 - --
beta-Citraurin 432.3028 6.83 M+CH3CN+Na 9845703 C20894 ko00999,ko01100,ko01110
Benzoic acid 122.0368 5.0057 M+H 243 C00539 --
Pyridoxine 169.0739 2.2426 M+HCOO+2H 1054 C00314 ko00750,ko01100,ko01240
(2R,4R)-2-phenyl-1,3-thiazolidine-4-carboxylic acid 209.051 6.7388 M+HCOO+2H 676745 - --
5-Quinoxalin-6-ylmethylene-thiazolidine-2,4-dione 257.0259 1.1729 2M+H 5289247 - --
Vitexin 2''-O-rhamnoside 578.1636 2.1008 M-H+2Na 5282151 C12628 ko00944
Triflumuron 358.0332 2.8925 M+H+CF3COOH 47445 C18615 --
3-(Methylthio)propionic acid 120.0245 3.3073 M+HCOO+2H 563 C08276 ko00270,ko00920,ko01100
Oxprenolol 265.1678 5.1917 M+HCOO+2H 4631 - --
Ammeline 127.0494 6.5351 M+HCOO+2H 135408770 C08733 --
Imidazoleacetic acid 126.0429 2.8299 M+Na+HCOOH 96215 C02835 ko00340,ko01100
4-Propylphenol 136.0888 5.5289 2M+H 12580 C14311 --
4'-Isopropylacetophenone 162.1045 6.3513 M+H-C4H8 12578 - --
Altretamine 210.1593 4.3926 M+H 2123 - --
2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-,(3R)- 302.1154 8.7378 M+H 10380176 - --
DL-2-Aminooctanoic acid 159.1259 2.3818 M+H 69522 - --
C.I. Pigment Violet 1 443.2335 5.253 M-2H+3Na 6695 - --
Samaderin A 330.1103 3.4329 2M+Na 441807 C08781 --
N-(13-Methyltetradecyl)acetamide 269.2719 11.1772 M+H 47346 C17515 --
2',3'-Dihydro-phytomenadione 452.3654 9.2375 M+H 152059 - --
Pro-ala 186.1004 1.569 M+H-H2O 6347578 - --
3,4,5-Trimethoxyphenol 184.0736 5.052 2M+Na 69505 - --
L-Quebrachitol 194.079 1.3854 M+Na+HCOOH 151108 C08257 --
Nilotinib 529.1838 2.5062 M-H+2Na 644241 - --
His-His-His 429.1873 0.82 M+K+CF3COOH 13084069 - --
21-Deoxycortisol 346.2144 8.0057 M+Na+HCOOH 92827 C05497 --
Alternariol 258.0528 5.0675 M+H 5359485 C16838 --
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone 207.1008 8.5041 2M+Na 47289 C16453 --
Torachrysone 8-O-Glucoside 408.142 5.052 M+H 11972479 - --
Ile-Ser 218.1267 1.8033 M+CH3CN+H 7021815 - --
Colchicine 399.1682 4.9245 M+K 6167 C07592 ko00950,ko01110
Tolbutamide 270.1038 5.1298 2M+Na 5505 C07148 --
Chlortetracycline hydrochloride 514.091 2.8611 M+K+HCOOH 54682468 - --
Acetic acid 60.0211 1.0043 M+H 176 C00033 ko00010,ko00430,ko00440,ko00620,ko00630,ko00660,ko00908,ko00920,ko01100,ko01110,ko01200
Ethanol 46.0419 1.8974 2M+K 702 C00469 ko00010,ko00620,ko01100,ko01110
Cycloprothrin 481.0848 3.8662 M+H 91686 C18409 --
Solanocapsine 430.3559 11.0231 M+2K-H 73419 - --
Methylisoeugenol 178.0994 8.0594 M+Na 637776 - --
Hygromycin A 511.169 4.7395 M+H 6433481 C17579 --
Usaf K-1357 282.1191 1.1729 M+H-H2O 690234 - --
Phenylpropiolic acid 146.0368 3.8813 M+H 69475 - --
Clofibrate 242.071 5.5298 2M+H 2796 C06916 --
2-Methoxy-4-[(1e)-3-Methoxyprop-1-En-1-Yl]phenol 194.0943 4.4638 M+Na+HCOOH 5319469 - --
Nilutamide 317.0623 7.2477 M+H 4493 C08164 --
2-Methoxy-5-nitrophenol 169.0375 1.4007 2M+H 69471 C17385 --
gamma-Glutamylcysteine 250.0623 0.8507 M+H 123938 C00669 ko00480,ko01100,ko01240
2,5-Dihydroxycinnamic acid 180.0423 1.631 M+H 6442618 - --
Cyanidin 3-O-beta-D-sambubioside 581.1506 5.6991 M+ 6602304 C20490 ko00942
Bilirubin 584.2635 5.3611 M+K 5280352 C00486 ko00860,ko01100,ko01110
1,2,3,5-Tetrahydroxybenzene 142.0266 2.0218 M+H-H2O 12 C03743 --
N-1-Naphthylbenzamide 247.0997 4.8189 M+CH3CN+Na 69448 - --
2',3'-Cyclic AMP 329.0525 7.0306 M+NH4 101812 C02353 ko00230,ko01100
2,5-Dimethyl-3-(methylthio)furan 142.0452 0.6482 2M+Na+3K-H 143990 - --
Isorescinnamine, dihydro- 636.3047 11.0231 M+H 232430 - --
Berberine sulfate 433.0831 4.0039 3M+2K 12457 - --
aureusidin 6-O-beta-glucoside 448.1006 4.5867 M+Na+HCOOH 5321164 - --
Nuarimol 314.0622 2.8299 M+H 91683 - --
2,3-Dinor-TXB2 342.2042 10.6472 M+Na 5283138 - --
Wogonin 284.0685 2.7986 M+H 5281703 C10197 --
5alpha-Androstan-17beta-ol propionate 332.2715 11.0386 M+H 238386 - --
Phenacemide 178.0742 3.5891 2M+NH4 4753 C07428 --
Colfosceril palmitate 733.5622 10.5221 M-H+2K 452110 C00157 ko00564,ko00590,ko00591,ko00592,ko01100,ko01110
Cytidine-5'-monophosphate 323.0519 2.0694 M-H+2K 6131 C00055 ko00240,ko01100,ko01232
Benzquinamide 404.2311 9.2217 M+H 2342 - --
Mulberrin 422.1729 9.5508 M-H+2Na 5481958 - --
Palmitaldehyde 240.2453 10.6001 M+Na 984 C00517 ko00071
Palmitic amide 255.2562 10.8515 M+Na 69421 - --
Dibutyl disulfide 178.085 0.3389 M+K 12386 - --
2-(9h-Carbazol-9-yl)benzoic acid 287.0946 5.6912 M+H-H2O 223060 - --
Fenothiocarb 253.1136 4.8815 M+Na+HCOOH 44178 - --
Aldehyde Reactive Probe (trifluoroacetate salt) 445.1243 3.386 M+ 91886087 - --
L-Homocystine 268.0551 4.3248 M+HCOO+2H 439579 C01817 ko00270
N-Ethylacetamide 87.0684 2.1479 2M+K 12253 - --
3-Carboxypropyltrimethylammonium 145.1103 1.4517 M+H - - --
3-Methylglutaconyl-CoA 893.1469 1.3956 M+H 5462214 - --
D-Citramalic acid 148.0372 9.0801 M+K 439766 C02612 ko00290,ko00660,ko01100,ko01210,ko01230
(S)-2-Hydroxy-2-methylsuccinic acid 148.0372 4.3248 M+H 441696 C02614 ko00660,ko01100
2-Methyl-3-oxopropanoic acid 102.0317 2.0218 M+Na+HCOOH 296 C00349 ko00280
4-Hydroxybenzyl alcohol 124.0524 2.3439 M+H-2H2O 125 C17467 --
5,7-Dihydroxy-3',4',5'-trimethoxyflavanone 346.1053 3.9118 2M+K 462696 - --
Coronatine 319.1784 2.9542 M+K+CF3COOH 91681 - --
Moricizine sulfoxide 443.1515 10.4069 M+H 6454358 - --
11-keto Fluprostenol 456.176 4.726 M+CH3CN+Na 35023413 - --
Tricaproin 386.2668 8.6749 M+Na 12131 - --
N-Nitrosodipropylamine 130.1106 8.3201 2M+H 12130 C19279 --
3-(3-Hydroxyphenyl)propanoic acid 166.063 2.752 M+Na 91 C11457 ko00360,ko01100
3-Hydroxyphenylacetic acid 152.0473 2.9225 2M+H 12122 C05593 ko00350,ko00360,ko01100
1,3,5-Trimethoxybenzene 168.0786 6.5078 M+K+HCOOH 69301 - --
N-(4-Hydroxy-3,5-dimethoxybenzoyl)glycine 255.0743 8.5506 M+H 71389988 - --
(3,5-Dimethoxy-benzoylamino)-acetic acid 239.0794 4.929 M+H 2384281 - --
Tert-butyl 4-(aminomethyl)-4-fluoropiperidine-1-carboxylate 232.1587 2.1795 3M+2Na 40152119 - --
Discadenine 304.1648 2.9844 M+K 135398674 C01804 ko00908,ko01110
Cyanidin 3-rutinoside-5-glucoside 792.188 4.4793 M+H 11953846 C04787 --
3-Hydroxybenzyl alcohol 124.0524 2.1321 M+HCOO+2H 102 C03351 --
5-Methyl-2-furancarboxaldehyde 110.0368 2.0218 M+HCOO+2H 12097 C11115 --
7alpha-Hydroxyandrost-4-ene-3,17-dione 302.1882 2.5216 M-H+2K 65542 C05296 --
Choline 104.1075 0.7743 M+ 305 C00114 ko00260,ko00564,ko01100,ko02010
Dopamine 153.079 1.2488 M+H 681 C03758 ko00350,ko00950,ko00965,ko01100,ko01110
3-(Naphthalen-1-ylmethyl)-1-pentylindole 327.1987 3.4796 M+K 56603534 - --
Deethylatrazine 187.0625 2.3818 2M+Na 22563 C06559 --
Arachidoyl glycine 369.3243 10.4914 M+Na 71433203 - --
Chloropyramine hydrochloride 325.1113 3.4312 M-2H+3K 80311 - --
Chorismic acid 226.0477 3.1075 M+H-2H2O 12039 C00251 ko00130,ko00400,ko00790,ko00996,ko01100,ko01110,ko01230,ko01240
Cymiazole 218.0878 4.8815 M+H 43714 - --
4,6-Dinitroresorcinol 200.0069 0.6482 M+H-NH3 61158 - --
N-Methylhydantoin 114.0429 1.3625 M+NH4 69217 C02565 ko00330,ko01100
Aspartylglutamate 262.0801 1.8974 M+H 151403 - --
Quercetin dihydrate 338.0638 3.8509 M+H-2H2O 5284452 - --
Ferric enterobactin ion 719.0323 10.2459 M+H 16048613 C06230 ko02010
Chimyl alcohol 316.2977 10.3686 M+HCOO+2H 72733 - --
8-Hydroxyamoxapine 329.0931 3.1852 2M+K 43656 - --
(Z)-Resveratrol 228.0786 5.7939 M-2H+3Na 1548910 - --
ortho-Hydroxyphenylacetic acid 152.0473 2.5062 M+H-2H2O 11970 C05852 ko00360,ko01100
2-Hydroxycinnamic acid 164.0473 1.1576 M+H 637540 C01772 ko00360,ko00999,ko01100,ko01110
Benzoylthiourea 180.0357 2.227 2M+H 2735473 - --
1-Methylxanthine 166.0491 1.1576 M+NH4 80220 C16358 ko00232,ko01100,ko01110
3-[4-O-(6-O-Acetyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyloxy]-4',5,7-trihydroxyflavone 636.169 5.6677 M+H+HCOOH 5319939 - --
Neoschaftoside 564.1479 8.7221 M+H-H2O 442619 C10110 --
Trisodium citrate dihydrate 293.994 0.866 M+H-CH3 71474 - --
Benzoyl cyanide 131.0371 8.0594 2M+H 11953 C21329 --
2-Aminoacetophenone 135.0684 4.4174 2M+K 11952 - --
6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-1-cyclopentenyl]pyridine-2-carboxylic Acid 441.0943 3.3395 M+ 10238338 - --
Cefonicid 542.0348 4.1875 2M+3Na+K-H 43594 C06882 --
Mycaminosyltylonolide 597.3513 5.1763 M+Na 6437420 - --
(+)-6a-Hydroxymaackiain 300.0634 4.7566 2M+Na 9543463 - --
Licodione 272.0685 5.7939 M+Na 439528 C01592 --
3,9-Dihydroxypterocarpan 256.0736 5.8713 M+NH4 162933 C04271 ko00943,ko01110
Phenylglyoxylic acid 150.0317 5.8561 M+H-H2O 11915 C02137 ko00360,ko01100
Tectoridin 462.1162 4.2175 2M+H 5281810 - --
Glyceollin III 338.1154 5.2376 M+K+HCOOH 11954193 - --
3-Formylsalicylic acid 166.0266 7.3869 M+K+HCOOH 69117 C13277 --
L-Leucine 131.0946 1.2034 M+K 6106 C00123 ko00280,ko00290,ko00966,ko00970,ko01100,ko01110,ko01210,ko01230,ko02010
Tryptamine 160.1 2.5677 2M+Na+K-H 1150 C00398 ko00380,ko00901,ko01100,ko01110
N-Methyltryptamine 174.1157 5.2989 M-H+2Na 6088 C06213 ko00380,ko01100
Methicillin 380.1042 2.7829 2M+H 6087 C07177 --
Acepromazine 326.1453 11.4253 M+K 6077 - --
3-Methoxycinnamic acid 178.063 5.8096 M+Na+HCOOH 637668 - --
Ebselen 274.985 0.8507 M+H+NH3 3194 C75847 --
Cycloguanil pamoate 890.2822 2.8071 M+Na 443381 - --
Phosphine-biotin 792.3322 4.6953 M-2H+3K 24859184 - --
Galactitol 182.079 0.8507 2M+Na 11850 C01697 ko00052,ko01100
Meloside A 594.1585 7.4624 M+HCOO+2H 185995 C04199 ko00944
Myristicin 192.0786 2.9844 M+H 4276 C10480 --
3,2'-Dihydroxyflavone 254.0579 4.1418 M+H 455313 - --
Bifonazole 310.147 4.2487 M+H 2378 - --
Stipitatonic acid 208.0008 0.7271 M-H+2Na 98579 C02080 --
Aklavin 569.2261 2.3818 M+Na+NH3 149755 C18634 ko01110
Spongothymidine 258.0852 3.4952 M+H+CF3COOH 65049 - --
12-oxo-9Z-dodecenoic acid 212.1412 8.1367 M+Na 9548789 - --
2-Naphthyl beta-D-glucopyranoside 306.1103 4.1495 3M+2H 111141 C75823 --
Cucurbitacin A 574.3142 8.9085 M+HCOO+2H 5281315 C08793 --
Isorhamnetin-3-O-rutinoside (Narcissin) 624.169 4.0039 M+Na 5481663 C16060 --
Jubanine B 729.3526 2.4909 M+H 101316795 - --
alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid 546.1068 4.5402 M+H-H2O 4472903 - --
Dimethylfraxetin 236.0685 4.3403 M+H 3083928 - --
Sulprostone 465.1821 5.4521 M+H-H2O 5312153 - --
2-Chloro-6-nitrophenol 172.988 0.743 M+Na 11784 - --
methyl (2E,7E)-9-acetyloxy-10-(3-acetyloxy-2-hydroxy-2-methylbutanoyl)oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate 522.1737 7.0462 M+K 5359028 - --
L-Gulose 180.0634 4.8971 2M+H 10130220 C15923 ko00053
D-Homocysteine 135.0354 1.0657 M-H+2K 134603 - --
Valproic acid glucuronide 320.1471 2.1953 M+K 88111 - --
(3R)-all-trans-3-hydroxyretinal 300.2089 8.8779 M+Na+HCOOH 25229573 C18196 --
Tridihexethyl 318.2797 10.3993 M+H 20299 C07861 --
Acetamide 59.0371 0.3389 M+H 178 C06244 --
Linoleic acid 280.2402 11.1001 M+HCOO+2H 5280450 C01595 ko00591,ko01040,ko01100
Aminocaproic acid 131.0946 1.2488 M+H 564 C02378 ko01100
L-Tyrosine 181.0739 1.1576 M+H 6057 C00082 ko00130,ko00261,ko00350,ko00360,ko00400,ko00460,ko00730,ko00940,ko00950,ko00965,ko00966,ko00970,ko00999,ko01100,ko01110,ko01210,ko01230,ko01240
2-Phenylethanol 122.0732 2.1637 M+H-H2O 6054 C05853 ko00360
Tributyrin 302.1729 1.4467 M-H+2K 6050 C13870 --
1-(Pentan-3-YL)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine 336.2413 3.2006 M+Na 787035 - --
13,14-dihydro-15-keto PGD2 352.225 7.7987 M+H-H2O 5283036 - --
Maesopsin 288.0634 3.2621 2M+H 160803 - --
Methionyl-leucyl-phenylalanine 409.2035 2.8611 M+2K-H 91672 - --
N-Formyl-Met-Leu-Phe 437.1984 2.7829 M+K+NaCOOH 443295 - --
Methylurea 74.048 1.1576 2M+Na 11719 - --
Diethyl hydrogen phosphate 154.0395 5.6991 2M+Na 654 C06608 --
Mezlocillin sodium 561.0964 2.5993 M+H 23685177 - --
4-Hydroxyestradiol 288.1725 2.9542 2M+H 5282360 C14209 --
Camostat 398.159 4.2478 M+Na 2536 - --
13,16,19-Docosatrienoic acid 334.2872 3.0766 2M+2Na+K 5312556 - --
Melezitose 504.169 9.9677 M+K 92817 C08243 --
D-glutamine 146.0691 6.5078 M+Na 145815 C00819 ko00470,ko01100
3-Amino-2-naphthoic acid 187.0633 2.3363 M+H-H2O 22244 - --
Megestrol acetate 384.2301 11.1155 M+Na 11683 C08151 --
alpha-Hydroxyisobutyric acid 104.0473 4.5866 2M+K 11671 - --
Jasmonic acid 210.1256 5.7306 M+H-H2O 5281166 C08491 ko00592,ko01100,ko01110,ko04075
Vergentan 315.1695 3.9962 M+Na 135413504 C16044 --
14-((4-Methoxyphenyl)diphenylmethoxy) Daunomycinone 686.2152 7.2787 M+Na 71750139 - --
Isoeugenol 164.0837 5.7306 M+CH3CN+H 853433 C10469 ko00940
biochanin A 7-O-beta-D-glucoside 446.1213 5.207 M+H 5280781 C05376 ko00943
Acyclovir 225.0862 2.2425 M-H+2Na 135398513 C06810 --
Multinoside A 610.1534 6.9403 M+HCOO+2H 5319943 C17563 --
Met-pro 246.1038 1.6931 M+Na+HCOOH 11893572 - --
2-(1h-1,2,4-triazol-5-yl)-1h-isoindole-1,3(2h)-dione 214.0491 2.6306 2M+H 221080 - --
2-Naphthalenecarboxamide, N-(2,5-dichlorophenyl)-3-hydroxy- 331.0167 1.6621 M+K+CF3COOH 100981 - --
Misoprostol 382.2719 9.2688 3M+2K 5282381 - --
Agrocin 84 702.1663 4.3248 M+H-NH3 135076309 - --
4-Pentenoic acid 100.0524 3.2931 2M+Na 61138 - --
Calcium levulinate 270.0416 5.8561 M+Na 11578 - --
Bethanechol chloride 196.0979 3.8049 2M+Na+K 11548 C08202 --
Neostigmine 223.1447 1.7088 M+HCOO+2H 4456 C07258 --
Tolazoline hydrochloride 196.0767 3.3573 M+H-H2O 6048 - --
Nicotinic acid 123.032 1.1271 M+H 938 C00253 ko00760,ko00960,ko01100,ko01110,ko01240
Acetazolamide 221.9881 0.743 M+H 1986 C06805 --
DL-Methionine 149.051 0.866 M+H 876 C01733 --
Folic acid 441.1397 2.2581 M+H 135398658 C00504 ko00670,ko00790,ko01100,ko01240
Methotrexate 454.1713 5.2989 M-2H+3Na 126941 C01937 --
Xanthurenic acid 205.0375 2.0694 M+H 5699 C02470 ko00380
Eugeniin 938.1025 3.8738 M+ 442679 - --
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)acetamide 288.1586 4.2633 M+H-H2O 42905 - --
6-Keto-prostaglandin F1alpha 370.2355 5.8407 M+H-H2O 5280888 C05961 ko00590,ko01100
Idarubicin 497.1686 3.6661 M+H 42890 - --
Sinefungin 381.1761 1.7716 M+CH3CN+Na 65482 - --
Digalacturonate 370.0747 4.3093 2M+H 439694 C02273 ko00040,ko01100,ko02010
4-Methylbenzyl alcohol 122.0732 3.1699 M+H 11505 C06757 ko01100
Glu-Ile 260.1372 5.161 M+H-H2O 9813855 - --
Glu-Val 246.1216 1.7401 M+H 6992567 - --
7-(2-Chloroethyl)theophylline 242.0571 5.0212 M+H 1882 - --
1R,cis-RU 15525 396.1395 4.0656 M+H+NH3 12940701 - --
Pelargonin 595.1663 4.9279 M+H 441772 C08725 ko00942
Glu-Ser 234.0852 4.0656 M+H 6995653 - --
Triazolidinedithione 342.9635 3.0766 M+H 181187 C10978 --
Cyclopentolate hydrochloride 327.1601 2.1479 M+K 22162 - --
Dihydrokawain 232.1099 4.1267 2M+K 10220256 - --
3-Methylbenzyl alcohol 122.0732 3.5491 M+H 11476 C07216 ko01100
Azelastine 381.1608 2.0536 M+Na+K-H 2267 C07768 --
MET-enkephalin 573.2257 3.9731 M+H-2H2O 443363 C75740 --
Casimiroedine 417.19 1.569 M+K+NH3 5281818 C10577 --
Asp-Asp 248.0645 4.9744 2M+H 471583 - --
9,10-Dihydroanthracene-9,10-diol 212.0837 7.7987 M+Na+HCOOH 12347903 - --
2,6-Diaminooimelic Acid 190.0954 4.2633 M+Na+HCOOH - C00666 ko00300,ko00470,ko01100,ko01110,ko01230
Isovalerophenone 162.1045 6.367 M+H 68493 - --
5,6-Dimethylbenzimidazole 146.0844 2.321 M+HCOO+2H 675 C03114 ko00740,ko00860,ko01100,ko01240
5,7-Dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,8-trimethoxy-chromen-4-one 390.0951 4.588 M+Na 5386959 - --
Cotylenin F 626.3666 3.123 M+Na 11953923 C09078 --
Averantin 372.1209 5.3602 M+H-H2O 10044783 C20499 ko00254,ko01100,ko01110
Madlongiside D 782.4453 8.8932 M+H-H2O 21628396 - --
Enol-phenylpyruvate 164.0473 2.9009 M+H-H2O 641637 C02763 ko00360,ko01100
Uridine-5'-diphosphate 404.0022 1.081 M+CH3CN+Na 6031 C00015 ko00240,ko00908,ko01100,ko01232,ko01240
Uridine-5'-monophosphate 324.0359 1.6699 M+HCOO+2H 6030 C00105 ko00240,ko01100,ko01232,ko01240
Biotin 244.0882 3.2159 M+H 171548 C00120 ko00780,ko01100,ko01240,ko02010
Adenosine-5'-diphosphate 427.0294 0.8507 M+H 6022 C00008 ko00190,ko00195,ko00230,ko00908,ko01100,ko01110,ko01232,ko01240
Inosine 268.0808 1.4926 M+H 135398641 C00294 ko00230,ko01100,ko01232,ko02010
Perphenazine 403.1485 3.6046 M+H 4748 C07427 --
Prochlorperazine 373.1379 2.9235 M+H 4917 C07403 --
Menadione 172.0524 6.5387 M+CH3CN+H 4055 C05377 --
Testosterone cypionate 412.2977 10.0142 M+H+CF3COOH 441404 C08156 --
Methyltestosterone 302.2246 6.83 2M+H 6010 C07198 --
Caffeine 194.0804 2.5993 M+K 2519 C07481 ko00232,ko01100,ko01110
Folinic acid 473.1659 2.2425 M-2H+3Na 135402009 - --
Leucovorin 473.1659 2.0218 M+H-H2O 135403648 - --
Acequinocyl 384.2301 8.5506 M-H+2K 93315 C18535 --
2-Methoxybenzoic acid 152.0473 1.6776 M+HCOO+2H 11370 - --
1-Phenyl-1,2-propanedione 148.0524 3.0612 M+H 11363 C17268 ko00996,ko01100,ko01110
Hispidol 254.0579 5.0367 M+HCOO+2H 5281254 C08644 --
Clozapine 326.1298 1.4773 M+H 135398737 C06924 --
Topiroxostat 248.081 5.3143 M+HCOO+2H 5288320 - --
3-Hydroxyflavone 238.063 3.7279 2M+NH4 11349 C01495 --
[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid 426.1486 1.3854 M+K+HCOOH 22833609 C01674 ko00520,ko01100,ko02010
1-Acetylindole 159.0684 4.1115 M+H 68470 - --
S-nitrosoglutathione 336.074 5.5596 2M+H 104858 - --
5,6-Epxoyphysalin B 526.1839 6.1474 M+Na 433531 - --
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxy- 360.0845 4.7413 M+Na+HCOOH 5386960 - --
4,5-Dicaffeoylquinic acid 516.1268 9.0644 M+H-H2O 6474309 - --
Acetomenaphthone 258.0892 6.7693 M+HCOO+2H 11310 - --
Ridaforolimus 989.5629 9.39 M+ 11520894 - --
Pomiferin 420.1573 5.4367 M+K+HCOOH 4871 - --
Dihydro-5-propyl-2(3H)-furanone 128.0837 1.2185 M+H-2H2O 7742 - --
IAA-L-Ala 246.1004 3.1389 2M+K 644225 - --
Dihydro-5-pentyl-2(3H)-furanone 156.115 11.1308 2M+K 7710 - --
3,4-Dihydroxyphenylacetaldehyde 152.0473 3.0612 M+H-2H2O 119219 C04043 ko00350,ko00950,ko01100,ko01110
Isomethiozin 268.1358 5.3905 M+Na 9576097 C19107 --
3-Bromo-5-iodophenol 297.849 0.711 2M+2K-H 22630182 - --
4-Hydroxytryptamine 176.095 2.321 M+Na+HCOOH 11297 C21762 ko00901,ko01110
Sulfinpyrazone 404.1195 3.2312 2M+K 5342 C07317 --
17alpha-Estradiol 272.1776 8.5506 M+H 68570 C02537 --
Sulfaguanidine 214.0524 4.2633 2M+H 5324 - --
Propylene glycol 76.0524 1.4007 M+Na 1030 C00583 ko00640,ko01100
Sucrose 342.1162 2.1636 M-2H+3Na 5988 C00089 ko00052,ko00500,ko01100,ko01110,ko02010
Phenytoin 252.0899 6.5197 M+K+HCOOH 1775 C07443 --
Urea 60.0324 1.1881 M+HCOO+2H 1176 C00086 ko00220,ko00230,ko00240,ko00330,ko00780,ko01100,ko02010
Stearic acid 284.2715 11.0848 M+Na+HCOOH 5281 C01530 ko00061,ko01040,ko01100
Palmitic acid 256.2402 11.0848 M+H 985 C00249 ko00061,ko00062,ko00071,ko00073,ko01040,ko01100,ko01212
sn-Glycerol 3-phosphate 172.0137 0.7468 M-2H+3Na 439162 C00093 ko00561,ko00564,ko01100,ko01110,ko02010
Carbenoxolone 570.3557 5.3965 M+Na 636403 - --
Stebisimine 590.2417 4.3093 M+Na+HCOOH 3083913 - --
Splitomicin 198.0681 4.8971 M+H 5269 - --
Meclizine 390.1863 2.1398 M+CH3CN+Na 4034 C07116 --
Ubiquinol-10 864.6996 2.5062 M+H 9962735 - --
Orteronel 307.1321 2.0851 M+Na 9796590 - --
(+/-)-High Proline 129.079 1.8662 2M+Na 2761541 - --
Phenylpropionylglycine 207.0895 2.6306 2M+K 152323 - --
5alpha-Cholestan-3-one 386.3549 8.8162 M-H+2K 92128 C03238 --
2-Hydroxy-3,4-dimethoxybenzoic acid 198.0528 2.0215 M+H-H2O 79737 - --
2-Amino-3-phosphonopropionic acid 169.014 4.9587 M+H-H2O 3857 C05672 ko00440,ko01100
Methcathinone 163.0997 9.9987 2M+K 1576 - --
trans-p-Menthane-1,8-diol 172.1463 8.3353 2M+H 6651 - --
Metoprolol tartrate 684.3833 4.3711 M+H 441308 - --
Moracin M 242.0579 6.6468 M+HCOO+2H 185848 - --
4',5,7-Trimethoxyflavone 312.0998 5.3298 M+H 79730 - --
trans-4,5-Dihydro-4,5-dihydroxypyrene 236.0837 8.5506 2M+K 151315 C18255 --
Hydralazine acetone hydrazone 200.1062 10.5376 3M+H 41772 - --
5'-Benzoylphosphoadenosine 451.0893 6.8758 M+H-2H2O 441016 C06433 ko00230
Liberine 210.0753 2.0536 M+CH3CN+Na 46926249 - --
Brodifacoum 524.0815 2.0536 M-H+2Na 54680676 C18694 --
5-O-Methylembelin 308.1988 0.3426 M+H 171489 C10373 --
Eburicoic acid 470.376 10.169 M+HCOO+2H 73402 - --
Chlorhexidine diacetate 624.2455 5.9946 M+2H 9562059 C18372 --
L-Glutamic acid 147.0532 0.82 M+H 33032 C00025 ko00220,ko00250,ko00330,ko00332,ko00340,ko00430,ko00470,ko00480,ko00524,ko00630,ko00650,ko00660,ko00860,ko00910,ko00970,ko01100,ko01110,ko01200,ko01210,ko01230,ko01240,ko02010
Hexobarbital 236.1161 4.317 M-H+2K 3608 - --
Succinate 116.011 1.2034 M+H 160419 - --
gamma-Aminobutyric acid 103.0633 6.2892 M+NH4 119 C00334 ko00250,ko00330,ko00410,ko00650,ko00760,ko01100
Methylthiouracil 142.0201 0.6057 M+H 667493 C19265 --
Nicardipine 479.2056 1.1729 M+H 4474 C07264 --
Eicosadienoic acid 308.2715 8.9041 M+HCOO+2H 6439848 C16525 ko01040
Sunitinib 398.2118 6.8988 M-H+2K 5329102 - --
Arprinocid 277.0531 6.0875 2M+H 41574 C75620 --
2,5-Dimethyl-3-thioisovalerylfuran 212.0871 10.6472 2M+Na+K-H 41570 - --
beta-D-gentiobiosyl crocetin 652.2731 9.3313 M+H-2H2O 10461942 C19869 ko00999,ko01100,ko01110
Gentamicin A2 455.2115 8.0442 M-H+2K 46173980 C17701 ko00524,ko01110
Prenol 86.0732 9.3158 M+NH4 11173 C01390 ko00740
Methyl isothiocyanate 72.9986 1.2034 M+K+HCOOH 11167 C18587 --
Pargyline 159.1048 6.6622 M-2H+3Na 4688 C07414 --
Phytosphingosine 317.293 6.7845 M+H 122121 C12144 ko00600,ko01100
3-Methoxytyramine 167.0946 2.3363 M+Na 1669 C05587 ko00350,ko00965,ko01100
5-Methylcytosine 125.0589 5.8713 2M+Na 65040 C02376 ko00240,ko01100
Beclomethasone 17-monopropionate 464.1966 0.602 M+2H 62965 - --
Atherosperminine 309.1729 9.7357 M+Na 96918 - --
(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid 796.4609 9.7978 M+H-H2O 21607811 C19865 --
Xanthyletin 228.0786 9.5508 M+H 65188 C09317 --
protoporphyrin IX 562.258 11.1927 M+H 4971 C02191 | C75594 --
psi-Pelletierine 153.1154 1.5537 M+HCOO+2H 11096 C10865 ko00960,ko01110
Prunetin 284.0685 2.9995 M+H 5281804 C10521 ko00943
Eriodictyol 288.0634 4.2786 M+HCOO+2H 440735 C05631 ko00941,ko01100,ko01110
Isorhoifolin 578.1636 6.3418 M+HCOO+2H 9851181 - --
Paeonol 166.063 4.8502 M+H 11092 - --
Apiforol 274.0841 4.68 M+H 443638 - --
Leupeptin 426.2955 10.5688 M+H 72429 - --
Skullcapflavone II 374.1002 7.3407 2M+K 124211 - --
Andrographolide 350.2093 7.2012 M+H-H2O 5318517 C20214 --
Busulfan 246.0232 3.6046 M+Na+HCOOH 2478 C06862 --
Benzamide 121.0528 2.227 M+CH3CN+H 2331 C09815 --
Vanillylmandelic acid 198.0528 5.8561 M+H-2H2O 1245 C05584 ko00350,ko01100
2-(4-Bromophenyl)-1,3-benzoxazol-5-amine 287.9898 2.0536 2M+2Na-H 721071 - --
Fluoxetine 309.134 3.1075 M+ 3386 - --
Roseoside 386.1941 4.9587 3M+2K 9930064 - --
3-Hydroxyanthranilic acid 153.0426 1.7401 M+CH3CN+H 86 C00632 ko00380,ko01100,ko01240
Tectorigenin 300.0634 3.9425 M+H 5281811 C10534 --
Oxyayanin B 360.0845 5.7147 M+NH4 442621 - --
o-Thymotic acid 194.0943 5.0367 M+Na+HCOOH 11052 - --
Isoginkgetin 566.1213 3.2776 M+Na 5318569 - --
Protohypericin 506.1002 2.8611 M+H 164660 - --
4-(4-Hydroxyphenyl)-2-butanone 164.0837 4.4793 M+Na+HCOOH 21648 - --
4,5-Phenanthrenedicarboxylic acid 266.0579 7.0462 M+HCOO+2H 95075 C18252 --
2-Hydrazinyl-4,6-di(piperidin-1-yl)-1,3,5-triazine 277.2015 3.6508 M+K 255400 - --
diethyl 2,6-dimethyl-4-oxo-4h-pyran-3,5-dicarboxylate 268.0947 3.6661 2M+NH4 222209 - --
[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 506.106 3.3639 M+Na 15596585 - --
Thr-Glu 248.1008 3.4641 M+H 7020163 - --
3-(4-methoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate 368.0896 7.8447 M+CH3CN+Na 1403142 - --
Myristoleic acid 226.1933 10.8828 2M+K 5281119 C08322 --
Ethyl linoleate 308.2715 7.9676 M+HCOO+2H 5282184 - --
Arcaine 172.1436 9.2375 2M+K 2227 C03047 --
12-HETE 320.2351 7.1392 M-2H+3K 5283155 C14777 ko00590
Glycidyl oleate 338.2821 9.628 M+H 5354568 C19426 --
Acetylglycine 117.0426 1.6621 M+ 10972 - --
Cloprostenol 424.1653 8.8162 M+Na 5311053 - --
1-Cinnamoylpiperidine 215.131 1.3395 M-H+2K 764160 - --
(E)-1,3-Dichloropropene 109.969 0.4006 M+Na 24726 C18627 --
6-Ethylmercaptopurine 180.047 4.0349 M+H 94971 - --
3-Methacrylic acid 100.0524 4.5099 M+HCOO+2H 30653 C00010280 --
Tofacitinib citrate 504.1969 3.5107 M-H+2K 10174505 - --
2,6,7-Trihydroxy-9-methylxanthen-3-one 258.0528 3.8214 M+H 72721 - --
Suloctidil 337.2439 6.4684 M-2H+3K 5354 - --
Oxidized Watasenia luciferin 571.0719 3.0766 M+H-NH3 5459866 C03888 --
Aminopterin 440.1557 2.8454 M-H+2Na 169371 - --
Nicotine 162.1157 1.3117 M+H 89594 C00745 ko00960,ko01110
N-benzyl-2,4-dichlorobenzamide 279.0218 1.8974 M+H 220918 - --
(8aR,9R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 656.1564 5.5443 M+H 23724511 - --
Celabenzine 379.226 1.8349 M+K 442847 C10578 --
Tranilast 327.1107 4.3558 2M+K 5282230 - --
4-Pentyn-1-ol 84.0575 0.4159 M+NH4 79346 - --
Ipsdienone 150.1045 7.4624 M+H 6430826 C20944 ko00902,ko01110
2-dehydro-3-deoxy-D-arabinonic acid 148.0372 7.2477 M+K 5280626 C03826 ko00040,ko00053,ko01100
8-Prenylnaringenin 340.1311 4.8031 M+CH3CN+H 480764 C18023 --
Cynaroside 448.1006 2.8454 M+H 5280637 C03951 ko00944
Oxfendazole 315.0678 7.0772 2M+H 40854 - --
N-Acetyl-L-tyrosine 223.0845 7.7526 M+HCOO+2H 68310 C01657 --
Sinapyl alcohol 210.0892 3.092 M+H-2H2O 5280507 C02325 ko00940,ko01100,ko01110
Sitoindoside II 840.6843 0.7351 M+K+HCOOH 6438482 - --
Perillyl alcohol 152.1201 4.6335 M-2H+3Na 10819 C02452 ko00902,ko00903,ko01110
Ethionamide 166.0565 1.3854 3M+2Na-H 2761171 C07665 --
Trigonelline 137.0477 0.8049 M+H 5570 C01004 ko00760
Pipecolic acid 129.079 2.6618 M+Na+HCOOH 849 C00408 ko00310,ko00960,ko01100,ko01110
Vanylglycol 184.0736 3.6969 M+Na+HCOOH 10805 C05594 ko00350,ko01100
1,2,4-Benzenetriol 126.0317 3.123 2M+Na 10787 C02814 ko01100
Sesamol 138.0317 3.1699 M+H 68289 C10832 --
2-Phenylaminoadenosine 358.139 8.6906 M+H 6917803 C15934 --
Butopyronoxyl 226.1205 7.7987 M+Na 10760 C19142 --
Sodium benzoate 144.0187 2.6071 M-2H+3Na 517055 - --
D-Fructose 180.0634 1.3904 M+Na+HCOOH 439709 C02336 ko00520,ko01250
Delphinidin 3-sambubioside 597.1456 2.9692 M+ 74977035 - --
Euscaphic acid 488.3502 9.1271 M+H 471426 C17890 --
(1E,6R,11R,13R,14S,15S,19E,21E,23S,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione 528.2359 6.1805 M-2H+3Na 56928155 C20017 --
Equol 242.0943 6.3202 M+Na+HCOOH 91469 C14131 --
Esculin 340.0794 2.5677 M+H 5281417 C09264 --
Sulfurein 432.1056 4.5099 M+H 10071442 - --
7-Methoxycoumarin 176.0473 3.355 M+H-H2O 10748 C09268 --
Scopolin 354.0951 2.3054 M+H 439514 C01527 ko00999,ko01110
Salinomycin 750.4918 11.1461 M+Na 3085092 - --
Alitretinoin 300.2089 10.5376 2M+Na 449171 C15493 ko01100
Acetylsalicylsalicylic acid 300.0634 4.1572 M+H-H2O 10745 - --
5,6-Dichloro-1-beta-D-ribofuranosylbenzimidazole 318.0174 8.4888 M-2H+3K 5894 - --
Nicotinamide adenine dinucleotide 662.1013 2.8142 M+H+CF3COOH 15938971 - --
NADPH 745.0911 1.636 M+H 5884 C00005 ko00195,ko00480,ko01100
3-Deoxyestrone 254.1671 1.7716 M+Na 5882 - --
Tetrahydrocortisone 364.225 6.414 M+H 5866 C05470 --
Prednisone 358.178 8.4426 M+H 5865 C07370 --
Tetrahydrocortisol 366.2406 10.4147 M-H+2K 5864 C05472 --
1-Octadecyl Lysophosphatidic Acid 424.2954 9.7047 M+H 12051354 - --
Nanafrocin 302.079 2.7986 M+H 442757 - --
4-Methylesculetin 192.0423 3.0304 M+H 5319502 - --
Isoxanthopterin 179.0443 1.6466 2M+NH4 135398700 C03975 --
Prunin 434.1213 3.4641 M+H-2H2O 92794 C09099 ko00941
Perlatolinic acid 444.2148 7.5906 M+Na 174857 - --
Myricetin 318.0376 4.1875 M+H 5281672 C10107 ko00941,ko00944,ko01110
2-Aminobenzaldehyde 121.0528 2.6463 M+Na 68255 - --
Pro-leu 228.1474 1.8821 M+H 444109 - --
20-Hydroxyecdysone 480.3087 9.0331 M+CH3CN+H 5459840 - --
Dopgal 168.0423 2.0929 M+H-H2O 90657292 - --
Galgravin 372.1937 4.4638 M+2Na-H 101749 - --
Cyanidin chloride 322.0244 2.9844 2M+NH4 68247 - --
D-(+)-Cellobiose 342.1162 0.8049 M+H 10712 C06422 --
Gallacetophenone 168.0423 2.6149 2M+NH4 10706 - --
Lysylproline 243.1583 2.1479 M+CH3CN+Na 171204 - --
Colneleic acid 294.2195 8.4115 M+H-2H2O 6441681 C19827 --
Methyl 2-amino-5-bromobenzoate 228.9738 1.7716 M+K+NH3 736224 - --
Erythromycin B 717.4663 10.0729 M+H-H2O 9918244 C06653 ko01100,ko01110
Osalmid 229.0739 1.4161 M+Na 4602 - --
Sulfaphenazole 314.0837 8.3353 3M+H 5335 - --
Gyrocyanin 296.0685 5.0675 M+H 71438153 - --
Phellamurin 518.1788 3.3086 M-H+2Na 193876 C09808 --
Kinetin 215.0807 2.1008 M+K+HCOOH 3830 C08272 --
Harmalol 200.095 2.9844 2M+K 3565 C06537 --
Flunarizine 404.2064 4.9587 M-H+2Na 941361 - --
N-Acetyl-5-methoxykynuramine 236.1161 3.9731 M-H+2K 390658 - --
Acetyl-N-formyl-5-methoxykynurenamine 264.111 6.2582 2M+K 171161 C05642 ko00380
Oxeladin citrate 527.273 7.6455 M+K 9936727 - --
Ricinine 164.0586 2.9692 2M+NH4 10666 C01526 --
Actinidine 147.1048 9.9987 M+HCOO+2H 68231 C09910 ko01110
Menaquinone 8 716.5532 11.3013 M+2K 5376507 - --
4,2',4',6'-Tetrahydroxy-3-methoxychalcone 302.079 6.7542 M+H 21117850 - --
Evoxine 347.1369 4.0656 M+H-H2O 73416 - --
Profenamine 312.166 6.616 M+H 3290 - --
2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate 366.1831 10.2306 M+Na 253935 - --
7-Hydroxyprochlorperazine 389.1329 3.3705 M+H 12333094 - --
Trimetrexate 369.1801 2.7829 M+H-CO 5583 C11154 --
Frangulin A 416.1107 4.4174 M+H 196979 - --
Physcion 284.0685 9.5194 M+H 10639 C17045 --
Bilobetin 552.1056 11.0076 M+H 5315459 - --
O-Desmethylnaproxen 216.0786 7.4324 M+H-H2O 13393711 - --
Prenyl benzoate 190.0994 2.1637 3M+H 21265 - --
Psilocybine 284.0926 6.7388 M-H+2Na 10624 C07576 ko00901,ko01110
Diosmin 608.1741 4.2025 M+H 5281613 C10039 --
Hesperidin 610.1898 2.7829 M+K+HCOOH 10621 C09755 --
Kaempferol 286.0477 0.602 M+K 5280863 C05903 ko00941,ko00944,ko01100,ko01110
Pectolinarigenin 314.079 5.1759 M-2H+3Na 5320438 C17784 --
L-Cysteine 121.0197 1.8662 M+H 5862 C00097 ko00260,ko00270,ko00311,ko00332,ko00430,ko00460,ko00470,ko00480,ko00730,ko00770,ko00920,ko00970,ko01100,ko01110,ko01200,ko01230,ko01240,ko04122
Aldosterone 360.1937 3.6661 M+CH3CN+Na 5839 C01780 ko01100
Thiotepa 189.049 4.0962 2M+H 5453 C07641 --
Spironolactone 416.2021 4.7419 M+H 5833 C07310 --
prostaglandin G2 368.2199 7.9369 M+K+HCOOH 5280883 C05956 ko00590,ko01100
2alpha-Methyl-5alpha-androstane-3beta,17beta-diol 306.2559 5.2223 M+H 230884 - --
6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin 564.1479 2.9009 M+H 442658 - --
Sulochrin 332.0896 3.4172 2M+H 160505 C00495 --
Etofylline 224.0909 1.9899 2M+2Na-H 1892 - --
Maclurin 262.0477 6.6622 M+H 68213 C09951 --
Benzoylecgonine 289.1314 4.0656 M+Na 448223 - --
Methyl 3-hydroxyhexadecanoate 286.2508 11.1308 3M+Na+2K-H 103553 - --
2,6-Dichloro-4-phenylquinazoline 274.0065 4.4793 M+Na 1628221 - --
Licoricone 382.1416 9.0488 M+H-H2O 5319013 C17765 --
Raltegravir 444.1557 4.2025 M+CH3CN+Na 54671008 - --
4-Chloro-2-(2,4-dichloro-benzoylamino)-benzoic acid 342.957 0.6638 M+2H-H2O 2200309 - --
Emodin 270.0528 4.2786 M+H 3220 C10343 --
Citrinin 250.0841 3.6969 M+H-H2O 54680783 - --
N2-Tryptophyllysine 332.1848 4.3248 M+H 6452501 - --
LH-RH (4-10) 747.4028 9.3158 M+Na 4224599 - --
2,1,3-Benzothiadiazole-4-carbaldehyde 164.0044 8.7299 M+2Na 2776283 - --
Melicopicine 329.1263 4.0732 2M+Na 101253 - --
Fenvalerate 419.1288 9.7667 M+K 3347 - --
1-Palmitoyl-2-linoleoyl-sn-glycerol 592.5067 8.2276 M-2H+3K 9543695 C00165 --
Cortol 368.2563 7.7833 M+Na 246873 C05482 --
Succinylacetone 158.0579 3.1699 2M+Na 5312 - --
5-Amino-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile 216.0811 1.6388 M+H 24729169 - --
2,3-Diaminopropionic acid 104.0586 9.6126 M-H+2Na 364 C06393 --
Sulfisomidine 278.0837 3.4172 M+H 5343 - --
Sclareol 308.2715 8.3047 M+HCOO+2H 163263 C09183 ko00904,ko01110
Difenpiramide 288.1263 2.3971 M+Na 100472 C17720 --
Mezlocillin 539.1145 2.8611 M+Na 656511 C07221 --
Carbazochrome sodium sulfonate 322.0348 3.7743 M+H-2H2O 135705561 - --
Irisxanthone 436.1006 6.8912 M+H-2H2O 5281637 C10067 --
Momilactone A 314.1882 8.7064 M+Na 162644 C18015 ko00904,ko01110
Light Green SF Yellowish 792.1222 4.7413 M+NH4 21223 - --
Canthaxanthin 564.3967 10.6001 M+H 5281227 C08583 ko00906,ko01110
Acetoin 88.0524 5.8252 M+K+HCOOH 179 C00466 --
(1R,2S)-1,2-Dihydronaphthalene-1,2-diol 162.0681 2.8299 M+K+HCOOH 440294 C04314 ko01100
Raffinose 504.169 8.7848 M+K+HCOOH 439242 C00492 ko00052,ko01100,ko02010
Cyclopentolate 291.1834 1.2034 M+H-H2O 2905 C06932 --
Dexibuprofen 206.1307 3.4505 M+H 39912 - --
Borreverine 480.3253 9.4815 M+H 442020 C09082 --
Plumieride 470.1424 3.2006 M+H-H2O 72319 C09797 --
beta-Santalene 204.1878 6.3983 M+Na+HCOOH 10889018 C09718 --
8-Demethyl-8-(dimethylamino)riboflavin 405.1648 1.2488 M+CH3CN+H 49867612 C21647 ko01100,ko01110
Acipimox 154.0378 5.0212 M+HCOO+2H 5310993 - --
Tiapride 328.1457 3.3562 M-H+2Na 5467 - --
Malonylgenistin 518.106 5.8096 M+Na 15934091 - --
19-Hydroxyandrost-4-ene-3,17-dione 302.1882 5.6991 M+H-H2O 252379 C05290 ko01100
Histamine 111.0796 0.743 M+K+HCOOH 774 C00388 ko00340,ko01100,ko01110
Norepinephrine 169.0739 5.7996 M+H 439260 C00547 ko00350,ko01100
4-Hydroxyproline 131.0582 1.5385 M-H+2Na 5810 C01157 ko00330,ko00470,ko01100,ko02010
Delphinidin 3-glucoside 465.1033 4.0349 M+CH3CN+H 443650 - --
Colestipol 281.1982 4.5099 M+H 62816 C06925 --
9-Octadecenal 266.261 11.1001 M+HCOO+2H 5283381 - --
Hydrocortisone cypionate 486.2981 3.4329 M+K+NH3 223253 C08176 --
Convallatoxin 550.2778 11.4583 M+K 441852 C08858 --
Germine 509.2989 6.196 M+H-H2O 442976 - --
Naringenin chalcone 272.0685 4.0809 M+HCOO+2H 5280960 C06561 ko00941,ko01100,ko01110
Ethanethioic acid 75.9983 0.4006 M-2H+3Na 10484 C01857 --
Terfenadine 471.3137 6.0565 M+H 5405 C07463 --
Lys-Trp 332.1848 2.8768 M+H 4369395 - --
Caespitol 431.9889 8.4581 M+H-CH4 14314413 C17111 --
gamma-Linolenic Acid 278.2246 10.5376 M+H 5280933 C06426 ko00591,ko01040,ko01100
Linoelaidic acid 280.2402 9.3937 M+NH4 5282457 - --
FAA(18:1) 282.2559 11.0694 M+H-2H2O 5282761 C21944 --
16-Hydroxyhexadecanoic acid 272.2351 9.2375 M+Na 10466 C18218 ko00073,ko01100
Hexadecanedioic acid 286.2144 6.4297 M+H-H2O 10459 C19615 ko00073,ko01100
1,11-Undecanedicarboxylic acid 244.1675 6.414 M+H-H2O 10458 - --
Methionol 106.0452 3.092 M+H 10448 - --
1,3-Propanediol 76.0524 2.1953 M+CH3CN+H 10442 C02457 ko00561
4-Aminopyridine 94.0531 3.092 2M+Na 1727 - --
Orcinol 124.0524 3.0766 M+H 10436 C00727 --
Dihydrouracil 114.0429 2.3363 M+NH4 649 C00429 ko00240,ko00410,ko00770,ko01100
Millettone 378.1103 6.8912 M+H-COCH2 442810 - --
Vilanterol trifenatate 773.2886 4.8971 M+H 44482554 - --
4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid 242.0579 6.6468 M+H 23724658 - --
3-Hydroxymethylglutaric acid 162.0528 1.3956 M+Na+HCOOH 1662 C03761 --
Theonylleucine 232.1423 3.092 M-H+2Na 7021827 - --
Dixanthogen 241.9564 0.7307 M+H+NH3 10404 C19120 --
4-{2-[4-(Dimethylamino)phenyl]diazen-1-yl}benzene-1-sulfonic acid 305.0834 5.1455 M+H 11037 - --
Tyrosol 138.0681 3.6969 M+Na 10393 C06044 ko00350,ko01100
Resveratrol 228.0786 5.3143 M+HCOO+2H 445154 C03582 ko00945,ko01110
Feruloylputrescine 264.1474 2.6154 M-2H+3Na 5281796 - --
Metanephrine 197.1052 1.5385 M+H-H2O 21100 C05588 ko00350,ko01100
3,5-Dimethoxyphenol 154.063 3.8049 M+H-2H2O 10383 - --
Phenylacetylglycine 193.0739 1.9584 M+K+HCOOH 68144 C05598 ko00360
Proguanil 253.1094 1.6854 M-2H+3K 6178111 C07631 --
Yangonin 258.0892 10.0608 M+H 5281575 C09980 --
Nordihydroguaiaretic acid 302.1518 1.3931 M+2K-H 4534 - --
Thymidine 242.0903 1.9741 2M+NH4 5789 C00214 ko00240,ko01100,ko01232
4-Methylsalicylic acid 152.0473 2.5062 M+H-H2O 5788 - --
Aspirin 180.0423 2.6149 M+H 2244 C01405 --
6-Methyl mercaptopurine 178.0477 2.7829 M+H 5778 C16614 --
Chloroquine phosphate 515.1353 4.9279 M+Na 64927 - --
Mercaptopurine 152.0157 1.8742 M+HCOO+2H 667490 C02380 --
Cocaine 303.1471 4.0349 M-2H+3Na 446220 C01416 ko00960,ko01100,ko01110
Estradiol 272.1776 9.5038 M+Na 5757 C00951 ko01100
Estriol 288.1725 3.986 M+K+HCOOH 5756 C05141 ko01100
Hydrocortisone 362.2093 6.4453 M+H 5754 C00735 ko01100
Dexamethasone 392.1999 4.8971 M+H-2H2O 5743 C15643 --
Formaldehyde 30.0106 0.4617 M+Na 712 C00067 ko01100,ko01200
Lusitanicoside 442.1839 4.6022 M+NH4 442799 C10474 --
Coreopsin 434.1213 4.68 M+HCOO+2H 12303943 - --
Dhurrin 311.1005 2.4437 2M+Na 161355 C05143 ko00460,ko01100,ko01110
Arecaidine 141.079 1.1424 M+H 10355 C10128 --
Djenkolic acid 254.0395 3.3705 M+K+HCOOH 68134 C08275 --
4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)- 154.1358 7.2477 M+H-H2O 94060 - --
Arbutin 272.0896 2.0218 M+K+HCOOH 440936 C06186 ko00010
Ergothioneine 229.0885 9.2532 2M+H 5351619 C05570 ko00340,ko01100
2(5H)-Furanone 84.0211 0.8354 3M+Na 10341 C17601 --
2-(4-(tert-butyl)phenyl)-1H-benzo[d]imidazole 250.147 5.3518 M+Na+NaCOOH 899323 - --
Pantetheine 278.13 9.6432 M+HCOO+2H 439322 C00831 ko00332,ko00770,ko01100,ko01110
2,3-Dihydrobenzofuran 120.0575 1.2232 M+H 10329 - --
Fenofibrate 360.1128 6.0898 M-2H+3Na 3339 C07586 --
Coumarinic acid 164.0473 6.616 2M+H 5280841 C05838 ko00999,ko01110
Deoxypeganine 172.1 8.9862 2M+Na 442894 C10656 --
N(2),N(5)-dibenzoyl-L-ornithine 340.1423 1.6466 M+H-HCOOH 184849 C03712 --
Nodakenin 408.142 4.5794 M+H 73191 C09279 --
Thiamine phosphoric acid ester 344.0708 4.6179 2M+H 3382778 - --
Neotigogenin acetate 458.3396 8.3047 M+K 313012 - --
Smilagenin acetate 458.3396 8.7691 M+H 225766 - --
Acridine orange 265.1579 2.5216 M+K+HCOOH 62344 C19315 --
Ammodendrine 208.1576 9.2375 2M+NH4 442625 - --
Irigenol 318.0376 3.4172 M+H 5781144 - --
Methyl-2-pyrrolidone-5-carboxylate 143.0582 2.7526 2M+Na 78646 - --
Pinolenic Acid ethyl ester 306.2559 7.6455 M+HCOO+2H 35027734 - --
Kynurenic acid 189.0426 2.6463 M+ 3845 C01717 ko00380,ko01100
Biochanin A 284.0685 5.2376 M+H 5280373 C00814 ko00943,ko01100,ko01110
Chrysoeriol 300.0634 4.7566 M+Na 5280666 C04293 ko00944
Luteolin 286.0477 5.7626 M+K+HCOOH 5280445 C01514 ko00941,ko00944,ko01100,ko01110
Isogentisin 258.0528 4.7413 M+H 5281640 C10070 --
Kaempferide 300.0634 4.2175 M+H 5281666 C10098 ko00944
Leukoefdin 322.0689 4.1875 M+Na 3081374 - --
Eugenitol 206.0579 4.0349 M+HCOO+2H 5036604 - --
Gentisic acid 154.0266 3.5656 M-2H+3Na 3469 C00628 ko00350,ko01100
2',5'-Dihydroxyacetophenone 152.0473 5.083 2M+Na 10279 - --
1-(4-methoxyphenyl)-N-[4-(propan-2-yl)benzyl]-1H-benzimidazol-5-amine 371.1998 2.5522 M+Na 3697969 - --
Gossypetin 318.0376 0.9732 M+H 5280647 C04109 --
Icariin 676.2367 6.3202 M+K 5318997 C17555 --
3-Methylcatechol 124.0524 2.7829 M+NH4 340 C02923 ko01100
Jasmone 164.1201 0.7743 M+H 1549018 C08490 --
Indole-3-carboxaldehyde 145.0528 4.1115 M+H 10256 C08493 --
Lenticin 246.1368 2.6306 M-2H+3Na 442106 C09213 --
Salicyluric acid 195.0532 4.2633 M+ 10253 C07588 --
Citropten 206.0579 1.7716 M-H+2K 2775 - --
Sitagliptin 407.1181 4.8502 M+H-H2O 4369359 D08516 --
4-(4-Acetylpiperazinosulfonyl)bromobenzene 347.9967 0.7271 M+H 7938039 - --
Daidzein 254.0579 4.5099 M+Na+HCOOH 5281708 C10208 ko00943,ko01100,ko01110
Isoformononetin 268.0736 6.554 2M+Na 3764 C12125 ko00943,ko01110
Daphnin 340.0794 2.4594 M+NH4 439499 C01421 --
Isofraxidin 222.0528 2.5834 M+HCOO+2H 5318565 C17480 --
Quebrachamine 282.2096 9.8078 M+H 92990 C09235 --
Formononetin 268.0736 9.5194 2M+Na 5280378 C00858 ko00943,ko01100,ko01110
Thamnolic acid 420.0693 4.726 M+H-COCH2 4316933 - --
methyl (1S,15R,17S,18S)-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate 720.3887 8.8317 M+H-H2O 102483318 - --
Purmorphamine 520.2587 10.4761 M+H 5284329 - --
Luvangetin 258.0892 4.3711 M+CH3CN+H 343582 C09273 --
2-Dodecenal 182.1671 8.427 M+NH4 5283361 - --
N-3-oxo-tetradec-7(Z)-enoyl-L-Homoserine lactone 323.2097 9.6126 M+H 10881846 - --
Ochratoxin B 369.1212 4.9126 2M+K 20966 - --
Isoimperatorin 270.0892 4.0502 M+HCOO+2H 68081 C16976 --
Afzelin 432.1056 4.9279 M+Na+HCOOH 5316673 C16911 ko00944
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one 578.1636 4.7874 M+CH3CN+Na 12305419 - --
Hyperoside 464.0955 3.8356 M+H 5281643 C10073 --
Isopimpinellin 246.0528 2.9542 M+H 68079 C02162 ko00999,ko01110
Byakangelicin 334.1053 6.5695 M+H 10211 C09141 --
Mundulone 434.1729 7.9369 M+Na 4587968 - --
Plumbagin 188.0473 3.8049 M+HCOO+2H 10205 - --
Indicine 299.1733 7.9829 M+H 73614 - --
Seneciphylline 333.1576 7.9676 M+K+HCOOH 5281750 C10391 --
2',4',6'-Trihydroxyacetophenone 168.0423 9.4251 2M+H 68073 C21895 --
Retrorsine 351.1682 5.2598 M+Na 5281743 - --
Pinocembrin 256.0736 5.8713 2M+H 68071 C09827 ko00941
Linarin 592.1792 6.2737 M+H-2H2O 5317025 - --
Aromadendrin 288.0634 4.6335 M+H 122850 C00974 ko00941,ko01100,ko01110
Isorhamnetin 316.0583 3.2312 M+H 5281654 C10084 --
Morin 302.0427 3.8509 M-2H+3Na 5281670 C10105 --
Datiscetin 286.0477 5.7469 M+H 5281610 C10036 --
Oroxylin A 284.0685 5.7469 M+H 5320315 - --
Astragalin 448.1006 4.1725 M+H 5282102 C12249 ko00944,ko01110
6-{[(Cyclohexylamino)carbonyl]amino}hexanoic acid 256.1787 7.2632 M+H-C4H8 6420120 - --
N-cis-Hexadec-9Z-enoyl-L-homoserine lactone 337.2617 6.4923 M+H 71684635 - --
Casticin 374.1002 7.8754 M+Na 5315263 - --
Eflavin 388.1158 5.5272 M+H 5320351 - --
Daphnoline 580.2573 10.4032 M+K+NaCOOH 261477 C09418 --
Isoeugenitol 206.0579 2.8306 M+H 5318562 - --
4'-Methoxy-alpha-pyrrolidinopropiophenone 233.1416 1.3395 M-H+2K 6430836 - --
Eleutherin 272.1049 6.9358 2M+K 10166 - --
Adenosine diphosphate ribose 559.0717 1.0657 M-H+2Na 445794 C00301 ko00230,ko01100
S-Phenyl-N-acetylcysteine 239.0616 3.4172 2M+NH4 2723735 - --
Dehydrocostus lactone 230.1307 2.0377 3M+Na+K 73174 C09387 --
Samidin 386.1366 3.8049 M+HCOO+2H 442150 C09310 --
Visnadine 388.1522 10.1151 M+K+HCOOH 442151 C09316 --
Pelargonidin 3-glucoside 433.1135 2.5292 M+CH3CN+H 443648 C12137 ko00942,ko01100,ko01110
Tenamfetamine 179.0946 3.0459 2M+K 1614 C07577 --
Isotretinoin 300.2089 8.8625 M+NH4 5282379 C07058 --
5'-Deoxyadenosine 251.1018 3.4329 M+HCOO+2H 439182 C05198 --
Glycocholic acid 465.309 4.8815 M+H-CH2 10140 C01921 ko01100
Brazilin 286.0841 4.8345 M-2H+3Na 73384 C09920 --
2-Methyl-3-hydroxybutyric acid 118.063 2.3054 2M+K 160471 - --
N-(3-methoxyphenyl)-4-chlorocinnamanilide 287.0713 2.7143 2M+NH4 667594 - --
Cryptocyanine 480.1062 2.3054 M+K 5351156 C17880 --
O-benzyl-L-serine 195.0895 3.4796 M+CH3CN+Na 78457 - --
Proline betaine 143.0946 1.7758 M+HCOO+2H 115244 C10172 --
Enoxolone 470.3396 9.4251 M+H 10114 C02283 --
Methylguanidine 73.064 1.5548 3M+2K-H 10111 C02294 --
Zerumbone 218.1671 1.1761 M+Na 5470187 C20262 --
2,4-Dihydroxy-3,6-dimethylbenzoic acid 182.0579 2.1953 M+CH3CN+H 736228 - --
Gly-Pro-Leu 285.1689 1.8662 M+HCOO+2H 9900499 - --
Isoalantolactone 232.1463 6.6233 M+H 73285 C09484 --
Pisatin 314.079 3.0766 2M+Na 101689 - --
Methitural 288.0966 2.6918 3M+H+Na 3032307 C07558 --
Normorphine 271.1208 1.6699 M-2H+3K 5462508 C11785 --
Neriifolin 534.3193 9.9213 M-2H+3Na 441867 C08876 --
Bufalin 386.2457 8.4734 M+H 9547215 C16922 --
N-Benzoylaspartic acid 237.0637 1.3879 2M+Na 95664 - --
Prifinium bromide 387.1387 0.9424 M+Na 20749 - --
alpha-Linolenic acid 278.2246 10.5376 M-H+2Na 5280934 C06427 ko00592,ko01040,ko01100,ko01110
Farnesoic acid 236.1776 8.7221 2M+K 5275507 - --
Ophiobolin A 400.2614 9.628 M+H-H2O 5281387 C09145 --
(S)-2-Propylpiperidine 127.1361 0.3389 M+H 9985 C06523 --
Fenfluramine 231.1235 7.8754 M-2H+3Na 3337 C06996 --
4'-O-Methylnorbelladine 273.1365 3.6508 M+Na+HCOOH 253994 - --
2-Amino-muconic acid 157.0375 6.461 2M+H 5280499 C02220 ko00380,ko01100
N6-Succinyl Adenosine 383.1077 2.0536 M+H 165243 - --
D-glyceraldehyde 90.0317 0.7449 M-H+2K 79014 C00577 ko00030,ko00051,ko00052,ko00561,ko01100,ko01200
Arg-Met 305.1522 1.8349 M+H-H2O 7019989 - --
Met-Lys 277.146 1.6621 M+H 7016112 - --
4-Methylcatechol 124.0524 3.0612 M+H-2H2O 9958 C06730 ko01100
2-Isopropylmaleic acid 158.0579 2.2426 M+H-2H2O 5280533 C02631 ko00290,ko01110,ko01210
N-{4-[acetyl(methyl)amino]phenyl}-2-chloroacetamide 240.0666 2.7674 2M+Na+K-H 310167 - --
Genistein 270.0528 6.1786 M+Na+HCOOH 5280961 C06563 ko00943,ko01100,ko01110
N-Methyldioctylamine 255.2926 6.7693 M+HCOO+2H 78202 - --
1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester 261.1001 3.9818 2M+Na 54677973 - --
Difurfuryl disulfide 226.0122 1.7716 M+K 20499 - --
5-Hydroxymethyluracil 142.0378 1.2034 M+H-H2O 78168 C03088 --
Metronidazole 171.0644 1.9584 M+ 4173 C07203 --
Glu-Met 278.0936 1.7796 M+H 6426949 - --
Harmine 212.095 6.5078 M+Na 5280953 C06538 ko00901
Beclomethasone 408.1704 3.8509 M+H 20469 C06842 --
Dihydrogenistin 434.1213 5.1455 2M+K 11070108 - --
Niflumic acid 282.0616 2.9542 2M+NH4 4488 C13698 --
2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 476.2424 6.4767 M+H 135564787 C90482 --
4-Aminobutyraldehyde 87.0684 0.7743 M+H 118 C02903 --
Diazepam 284.0716 2.5216 2M+H 3016 C06948 --
Benzenesulfonimidic acid 157.0197 2.227 M+CH3CN+H 14928400 - --
2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid 278.1518 9.6126 2M+Na 20393 C03343 --
Maslinic acid 472.3553 9.6213 M+CH3CN+Na 73659 C16939 --
Genkwanin 284.0685 5.3754 M-2H+3Na 5281617 C10046 --
Tetrodotoxin 319.1016 2.321 M-H+2K 11174599 - --
cis-Caffeic acid 180.0423 3.0766 M+H-2H2O 1549111 C01481 --
(2-Chloro-benzyl)-pyridin-3-ylmethyl-amine 232.0767 4.9126 3M+2Na-H 754833 - --
Glucobrassicin 448.061 2.0536 M-H+2Na 9601691 - --
Vitamin e succinate 530.3971 6.103 M+Na 20353 C90299 --
Nandrolone 274.1933 5.5443 M+H 9904 C07254 --
N-[1-(1H-benzimidazol-2-yl)-3-methyl-1H-pyrazol-5-yl]acetamide 255.112 2.8925 M+H 3989717 - --
Zopiclone 388.1051 9.5664 M+Na 5735 - --
Guanosine 5'-diphosphate sodium salt 465.0063 0.8507 M+H+HCOOH 136941668 - --
Diacetyl 86.0368 2.1479 M+CH3CN+Na 650 C00741 ko00650,ko01110
2-Propanoylthiazole 141.0248 4.7874 2M+H 65288 - --
Ethyl 7-aminopyrazolo[1,5-a]pyrimidine-6-carboxylate 206.0804 1.4109 M+Na 10965659 - --
(3S)-3,6-Diaminohexanoate 146.1055 5.8561 M+H 439417 C01142 ko00310,ko01100
Cathepsin G Inhibitor I 620.2076 2.2895 M+Na 9830518 - --
Prostaglandin h2 352.225 7.8294 M+H 445049 C00427 ko00590,ko01100
2-pyrimidine methanol 110.048 2.752 M+K 67044161 - --
6,7-Dimethoxy-4-methylcoumarin 220.0736 3.1699 3M+3K-H 77966 - --
1-Hydroxy-1,3-dioxo-1,3-dihydro-1l5-benzo[d][1,2]iodoxole-4-carboxylic acid 323.9131 0.743 M+K 20825010 - --
2-Benzofurancarboxaldehyde 146.0368 2.0536 M+H 61341 - --
Ile-Ile 244.1787 2.8142 M+H 7010568 - --
Cuneatin methyl ether 326.079 6.7693 M+CH3CN+H 343083 - --
3,4-Dihydroxyfluorene 198.0681 8.924 M+HCOO+2H 441316 C07717 --
1,2-Dihydroxyfluorene 198.0681 7.3252 M+HCOO+2H 441321 C07724 --
3-(6-Amino-9h-purin-9-yl)propanoic acid 207.0756 4.5711 2M+K 255450 - --
Taleranol 322.178 2.7829 M+K 65434 - --
Diltiazem 414.1613 3.0924 M+H-2H2O 39186 C06958 --
Deacetyldiltiazem 372.1508 4.6179 M+Na 91638 - --
Ile-Met 262.1351 3.6969 M+H 7020106 - --
Bis-ferulamidobutane 440.1947 4.294 M-2H+3Na 5321825 - --
9(Z),11(E),13(E)-Octadecatrienoic Acid ethyl ester 306.2559 5.9326 M+HCOO+2H 12430060 - --
Pinocembrin chalcone 256.0736 4.7874 M+H 6474295 - --
Lys-Pro-Arg 399.2594 4.7566 M+K+CF3COOH 488929 - --
Anethole 148.0888 4.8971 M+Na 637563 - --
Glutamylproline 244.1059 1.9278 2M+Na 11218768 - --
Globoisotriaose 502.1898 4.7719 M+K 53477863 - --
Irisflorentin 386.1002 3.6969 M+Na 170569 C17958 --
16,16-dimethyl-PGE1 382.2719 9.2845 M+Na 5283058 - --
His-Asp 270.0964 4.4328 2M+H 7020094 - --
Koaburaside 332.1107 2.1321 2M+Na 5318820 - --
4-Bromo-5-nitrothiophene-2-carbaldehyde 236.8918 0.743 3M+K 21886281 C75109 --
Isoscutellarein 286.0477 4.5099 M+H 5281665 - --
Diethyl pyridine-2,4-dicarboxylate 223.0845 7.2012 M+HCOO+2H 170509 - --
3',4'-Dimethoxyflavone 282.0892 5.207 M+H 688674 - --
2,4-Dibromo-1-(4-bromophenoxy)benzene 405.8027 3.123 M+Na+CF3COOH 12110098 - --
Dehydrofalcarinone 240.1514 1.4773 M+H 5281145 C08445 --
Tabtoxin 289.1274 1.1424 M+Na 107817 C20917 ko00261,ko01110
Glycitein 284.0685 4.2633 M+HCOO+2H 5317750 C14536 ko00943,ko01110
Suprofen 260.0507 1.6776 2M+NH4 5359 C07320 --
Indolepropanol phosphate 255.066 6.2737 2M+H 3713 C04229 --
4-Trimethylammoniobutanoic acid 145.1103 7.6607 M+H-C2H4 725 C01181 ko00310,ko01100,ko02010
Sulisobenzone 308.0355 1.3854 2M+H 19988 - --
D-Pyroglutamic acid 129.0426 3.0766 M+NH4 439685 C02237 ko00470,ko01100
Dihydrofolic acid 443.1553 5.3905 M+H 135398604 C00415 ko00670,ko00790,ko01100,ko01240
2-Hydroxy-3-Methylbutanoic Acid 118.063 2.3666 M+CH3CN+Na 99823 - --
trans-Aconitic acid 174.0164 0.8507 M+H-2H2O 444212 C02341 ko00660,ko01100
4-(4-Methoxyphenyl)-3-thiosemicarbazide 197.0623 8.0594 M+H 737138 - --
Gly-Pro-Asn 286.1277 0.5866 3M+H+Na 71362314 - --
Retinoyl beta-glucuronide 476.241 5.8864 M+Na+HCOOH 5281877 C11061 --
Etizolam 342.0706 5.3821 2M+H 3307 - --
1-O-trans-Cinnamoyl-beta-D-glucopyranose 310.1053 2.9844 M+H 5280653 C04164 --
Penciclovir 253.1175 8.659 M-H+2Na 135398748 C07417 --
Methyl (R)-(-)-3-hydroxybutyrate 118.063 2.0058 M-H+2Na 2724279 - --
3,4-Dihydroxy-5-methoxybenzoic acid 184.0372 8.6906 M+K+HCOOH 19829 C05616 --
2,3-Dihydroxy-4-methoxybenzoic acid 184.0372 1.9741 M+H-H2O 77534 - --
Streptonigrin 506.1438 3.092 M+H 5298 C02081 --
Glu-glu 276.0958 11.0076 M+H-H2O 439500 C01425 --
2-Phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol 247.1143 8.0746 M+K 749973 - --
Phe-Val 264.1474 1.8662 M+K 7359122 - --
(5Z,8Z,11Z,14Z)-N-(3-Furanylmethyl)-5,8,11,14-eicosatetraenamide 383.2824 5.3602 M-2H+3K 10199993 - --
gamma-Cadinene 204.1878 10.6628 M+Na+HCOOH 92313 C19738 --
Trioxsalen 228.0786 7.0133 M+NH4 5585 C09314 --
Albiflorin 480.1632 1.8974 M+Na+HCOOH 24868421 C17457 --
Methyl 4-methoxycinnamate 192.0786 3.2312 2M+H 641297 - --
7-Chloro-6-[4-(diethylamino)phenyl]quinoline-5,8-dione 340.0979 2.6918 M+H 10042917 - --
Bumetrizole 315.1138 2.1321 M+HCOO+2H 62531 - --
Isovitexin 432.1056 9.378 M+HCOO+2H 162350 C01714 ko00944
Nalidixic acid 232.0848 4.8189 M+H 4421 C05079 --
N,N',N''-triacetylchitotriose 627.2487 5.7782 M+NH4 123774 - --
3-O-Glucosyllimocitrin 508.1217 5.6522 M+2H 5319024 - --
Quercetin 3-galactoside 7-rhamnoside 610.1534 2.8854 M+H 14130922 - --
Quercetin 3-sophorotrioside 788.2011 5.083 M+K 5282167 C12668 ko00944
Neodiosmin 608.1741 1.9126 M+CH3CN+H 69964214 - --
Ferric gluconate 641.0864 2.1241 M+H-C6H10O5 656646 - --
Thiothece-474 582.4437 6.8283 M+H 23724693 - --
Amphibine B 665.3577 11.4505 M+H 5281582 C09998 --
Eucannabinolide 420.1784 1.8662 M+Na 5281471 C09475 --
Methyl caffeate 194.0579 5.0212 M+H-H2O 689075 - --
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one 190.063 4.2162 M+H 5316891 - --
6-Chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione 321.088 3.2776 M+H 379077 - --
(+)-Penbutolol 291.2198 6.8148 M+H 162302 - --
3-Buten-2-one, 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)- 224.1412 5.7469 M+CH3CN+H 5371267 - --
Aureusidin 286.0477 6.1185 M+K+HCOOH 5281220 C08576 --
bacopaside II 928.5032 8.3201 M+Na 9876264 - --
11,12-Dimethoxydihydrokawain 292.1311 1.7716 M+Na+HCOOH 592220 - --
Brevianamide A 365.1739 2.5065 M+Na 99771 - --
Leu-Gln 259.1532 1.8192 M+Na+HCOOH 1574950 - --
4-Nitrobenzylthioinosine 419.09 4.1115 M+HCOO+2H 65407 C20439 --
Columbianetin 246.0892 8.0594 M+H 92201 C19707 ko00999,ko01110
Isovelleral 232.1463 0.6482 M+K+HCOOH 37839 C09692 --
N-(5-propyl-1,3,4-thiadiazol-2-yl)isonicotinamide 248.0732 3.9884 3M+K 920424 - --
1-[(4-Bromophenyl)sulfonyl]piperidine-3-carboxylic acid 348.9807 1.5537 M+H 2770157 - --
Zaprinast 271.1069 4.3093 2M+K 135399235 - --
Milneb 350.0727 8.0721 M+Na 92200 C18628 --
Antipain 604.3445 8.8625 M+K 37817 - --
Methyl 1-methylpyrrole-2-carboxylate 139.0633 1.5537 2M+H 142178 - --
prostaglandin E2 1-glyceryl ester 426.2618 9.2517 M+H-H2O 24778489 - --
1-(4-fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine 418.09 7.3869 M+H 1915791 - --
Fonsecin 290.079 7.2012 2M+K 216328 - --
Isoleucylproline 228.1474 2.2112 M+H 444876 - --
Metoprolol 267.1834 6.5233 M+H 4171 C07202 --
Validamycin A 497.2108 5.9346 M+Na 443629 - --
Capsidiol 236.1776 7.5381 M+Na 161937 C09627 ko00909
6-Amino-N-[3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridinecarboxamide 467.1706 7.0772 M+Na 9956222 - --
N-cyclohexylphenothiazine-10-carboxamide 324.1296 3.1389 2M+Na+K-H 705769 - --
Clenbuterol 276.0796 2.8299 2M+K 2783 - --
alpha-Hydroxyalprazolam 324.0778 2.8299 M+H 162244 - --
4-Bromo-2-methylnaphthalen-1-amine 234.9997 0.5711 M+K 263224 - --
Bentiromide 404.1372 9.0019 M+H 6957673 - --
7-Hydroxyamoxapine 329.0931 3.9578 2M+K 162242 - --
Procyanidin C1 866.2058 2.939 M+H 169853 C17624 --
Icilin 311.0906 2.9995 2M+NH4 161930 C20171 --
Zebularine 228.0746 5.4983 2M+Na 100016 - --
Labetalol 328.1787 4.4019 M-2H+3Na 3869 C07063 | C74903 --
Dehydrophytosphingosine (not validated, isomer of 1677) 315.2773 6.4923 M+H 14757419 - --
Puerarin 416.1107 2.6918 M+H 5281807 - --
Lurasidone hydrochloride 528.2326 2.3363 M+Na+NaCOOH 11237860 - --
Iprodione 329.0334 1.3904 2M+H 37517 C11208 --
6-Hydroxymethyl-7,8-dihydropterin 195.0756 1.4161 M+Na 135398568 C01300 ko00790,ko01100,ko01240
1-Hexadecanol 242.261 8.8625 M+K+HCOOH 2682 C00823 ko00071
Buspirone 385.2478 6.0255 2M+Na+3K-H 2477 C06861 --
2-Amino-2-deoxy-D-gluconic acid 195.0743 7.2632 M+CH3CN+Na 73563 C03752 ko00030,ko01100
p-Coumaroyltyramine 283.1208 1.081 M-2H+3K 5372945 - --
Butamifos 332.096 5.483 M+CH3CN+H 37419 - --
Dephospho-CoA 687.1489 2.0138 M+K+NaCOOH 439335 - --
Jatrorrhizine 338.1392 2.8454 M+Na+HCOOH 72323 C09553 --
Propiomazine 340.1609 10.8358 M+H 4940 C07405 --
Phe-Glu 294.1216 1.8505 M+H 151134 - --
Trp-glu 333.1325 2.2112 M+H 7009663 - --
3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole;iodide 362.028 8.8779 M+H-C3H2O3 24193809 - --
3'-Deoxyguanosine 267.0968 2.9844 M+HCOO+2H 135440068 - --
Leu-Ile 244.1787 2.8142 M+K+HCOOH 7010534 - --
Leu-Met 262.1351 7.7789 2M+NH4 7010528 - --
2',4'-Dihydroxy-6'-methoxyacetophenone 182.0579 4.3711 M+H-H2O 10965145 - --
Caffeyl alcohol 166.063 6.5305 2M+H 5282096 - --
His-Tyr 318.1328 5.4676 M+K 515713 - --
2-(6-(4-Aminophenoxy)-3-oxo-3H-xanthen-9-yl)benzoic acid 423.1107 6.5078 M+H 11640420 - --
3'-Sialyllactose 633.2116 7.0151 M+K 123914 - --
15-Keto-PGF2alpha 352.225 7.356 M+H-H2O 5280887 C05960 ko00590
Maytansine 691.2872 4.7874 M+K+HCOOH 5281828 - --
Cephaloglycin 405.0995 0.7896 M+Na 19150 C13440 --
Hydroxy Varenicline N-Trifluoroacetate 323.0882 2.0536 M+K+NaCOOH 71749414 - --
Cynaropicrin 346.1416 9.5973 M+H-H2O 119093 C09385 --
15-methyl-15S-Prostaglandin E1 368.2563 8.8162 M+H-H2O 5283057 - --
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 764.4347 9.5508 M+H-H2O 85400634 - --
4-(4-Bromophenyl)butanoic acid 241.9942 1.0887 M+H-C6H8O6 252732 - --
Menthoglycol 172.1463 7.2012 2M+Na 19100 C02904 --
garcimangosone D 392.1107 4.649 2M+Na 11003703 - --
Centaurein 522.1373 10.2536 M+H 5489090 - --
2,4,6-Trihydroxybenzophenone 230.0579 3.9578 2M+K 77093 C06356 --
11-deoxy-PGE2 336.2301 8.427 M+H-H2O 5283062 - --
2-Tetradecylcyclobutanone 266.261 7.7526 3M+2K 566940 - --
3-Amino-5-(3-thiophenyl)-2-thiophenecarboxamide 224.0078 0.6057 M+CH3CN+H 2807869 - --
2-(Octylthio)ethanol 190.1391 3.4952 M+H 19079 C18863 --
Azelaoyl PAF 651.4475 9.8441 M+Na 17757205 - --
2-Amino-4-hydroxy-6-pyrophosphoryl-methylpteridine 355.0083 1.8662 M+H 135398612 C04807 ko00790,ko01100,ko01240
3',5'-Cyclic IMP 330.0365 2.0536 M+H-2H2O 135398663 C00943 --
3-Aminobenzamide 136.0637 1.1271 M+K 1645 - --
LPC(18:1/0:0) 522.356 8.8317 M+H 53480465 - --
9-Hydroxycalabaxanthone 408.1573 5.207 M+Na 5495929 - --
(+)-Epicatechin 290.079 3.8813 M+H 182232 C09728 --
Pinosylvin methyl ether 226.0994 5.3161 2M+K 5281719 - --
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one 302.1154 4.8971 M+CH3CN+H 3084606 - --
N-Isopropylammelide 170.0804 2.8299 M+K+HCOOH 441083 C06553 ko01100
Glycocyamine 117.0538 1.1424 M-H+2Na 763 C00581 ko00260,ko00330,ko01100
N(5)-Hydroxy-L-ornithine 148.0848 7.8754 M+H-H2O 169671 C20850 --
5-Nonadecyl-1,3-benzenediol 376.3341 8.3353 M+HCOO+2H 161858 - --
Unii-Z4DC24H0JY 440.1505 4.726 M+H-C4H8 20841595 - --
Fosravuconazole 547.0891 7.5841 M+H 9807507 - --
Epoprostenol 352.225 9.3002 M+H 5282411 C01312 ko00590,ko01100
Cercosporin 534.1526 3.5891 M+H 91617 - --
N,N'-diacetylchitobiose 424.1693 1.6466 M+H-2H2O 439544 C01674 ko00520,ko01100,ko02010
(E)-beta-Damascone 192.1514 8.4581 2M+K 5374527 - --
Sulbentine 314.0911 5.0057 2M+H 67686 - --
N-[3-(1H-imidazol-4-yl)propyl]-N'-methylthiourea 198.0939 6.6142 M+Na 3082406 - --
2-dehydro-3-deoxy-L-arabinonic acid 148.0372 8.7221 M+K 192781 C00684 ko00053,ko01100
Hydroxycotinine 192.0899 3.8049 M-H+2Na 107963 - --
D-Ornithine 132.0899 3.2159 2M+K 71082 C00515 ko00470,ko01100,ko01110
Nystatin 925.5035 9.7202 M+ 11286230 - --
5-Methoxyindoleacetate 205.0739 4.1115 M+H 18986 C05660 ko00380
(1H-Indol-4-yl)methanamine 146.0844 8.1457 M+NH4 280302 - --
Sulfolithocholic acid 456.2546 3.4796 M+H+CF3COOH 451489 - --
Orbencarb 257.0641 1.462 2M+NH4 36867 C11087 --
Calcium 2-(3-phenoxyphenyl)propionate 522.1355 2.5062 M+H-HCOOH 64746 C02539 --
ethyl [4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate 270.0383 2.0536 M+H-HCOOH 757300 - --
Alangiside 505.1948 3.9578 M+Na 442161 C09330 ko00950
Cefamandole 462.078 3.4486 2M+Na 456255 C06879 --
Betamipron 193.0739 10.5221 M+HCOO+2H 71651 - --
D-Proline 115.0633 0.7588 M+H-H2O 8988 C00763 ko00330,ko00470,ko01100
N-(1-Deoxy-1-fructosyl)tyrosine 343.1267 6.7542 M+K 131752248 - --
Acebutolol hydrochloride 372.1816 3.5421 M+H-H2O 441307 C07677 --
(5S)-5-Carboxystrictosidine 574.2163 8.0594 M+K+NH3 10483216 - --
5-(4-nitrophenyl)-2-phenyl-4H-pyrazol-3-one 281.08 9.5194 M+H 2750328 - --
Dicloxacillin sodium 491.0085 1.3854 M+Na 23667628 - --
Telbivudine 242.0903 3.6661 2M+K 159269 - --
Glu-Tyr 310.1165 1.9278 M+H 515717 - --
Juvenile hormone II 280.2038 9.0801 M+Na 5459796 C04867 --
2'-Hydroxy-4,4',6'-trimethoxychalcone 314.1154 9.6126 M+H 5355469 - --
Acetamide, 2-chloro-N-(m-chlorophenethyl)- 231.0218 2.0058 3M+Na 214756 - --
Fipexide 388.119 4.3711 M+H-H2O 3351 - --
Celastrol 450.277 10.6539 M+H+HCOOH 122724 - --
Butylphthalide 190.0994 7.2632 M+K+HCOOH 61361 C17854 --
{4-Amino-2-[(3-chlorophenyl)amino]-1,3-thiazol-5-yl}(4-fluorophenyl)methanone 347.0295 2.0536 M+H+CF3COOH 914283 - --
gold(1+);(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate;triethylphosphane 678.1327 2.7218 M+HCOO+2H 16667669 - --
2,4-Diphenyl-3-azabicyclo[3.3.1]nonan-9-one 291.1623 3.5107 M+Na+HCOOH 339401 - --
Tebuthiuron 228.1045 3.3086 M+Na 5383 C18436 --
Silicristin 482.1213 5.1298 M+H 441764 C08717 --
Isoguanine 151.0494 1.8821 2M+Na 76900 - --
Voacamine 704.3938 8.5972 M+H 11953931 C09252 --
Quinquenoside F1 818.5028 5.0057 M+H-H2O 131752636 - --
6beta-Hydroxymethandrostenolone 316.2038 10.9685 2M+H 13241205 - --
(1-(5-Fluoropentyl)-3-(naphthalen-1-oyl)-6-nitroindole) 404.1536 2.7986 M-2H+3Na 57458897 - --
Defluoro Hydroxy AM-694 433.0539 1.3244 M+Na 125181233 - --
Tauropine 197.0358 6.5078 M+NH4 3082376 C01616 --
Hippomane factor M1 584.3349 10.0142 M+H 6440991 - --
3,6-Dichloro-4-(4-phenylpiperazin-1-yl)pyridazine 308.0596 3.7124 M+H 3124956 - --
Gartanin 396.1573 3.0149 M+K+HCOOH 5281633 C10063 --
8-Desoxygartanin 380.1624 8.4426 M+H 392450 - --
CID 431671 391.2359 0.6482 M+H 431671 - --
Apigenin triacetate 396.0845 4.8502 2M+H 18721 - --
2-Aminobenzenesulfonamide 172.0306 2.3971 M+H-H2O 72894 - --
L-alpha-Glycerophosphorylethanolamine 215.0559 6.0101 M+NH4 444183 C01233 ko00564,ko00565,ko01100
l-Alanyl-l-valine 188.1161 1.5282 2M+NH4 96799 - --
Ala-Ser 176.0797 4.5711 2M+H 1549433 - --
6-Bromo-2-phenylquinoline-4-carboxylic acid 326.9895 0.6951 M+H-CH2 208775 - --
Tiaprofenic acid 260.0507 6.367 M+K+HCOOH 5468 - --
Gangetin 420.1937 8.9396 M+H 317611 - --
(2R,3S)-Methyl 3-benzamido-2-hydroxy-3-phenylpropanoate 299.1158 2.5522 M+HCOO+2H 182104 - --
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenoxy)propanamide 367.0378 8.4395 M+H 2862146 - --
H-Leu-Asp-OH 246.1216 3.0612 M+CH3CN+H 7019087 - --
1-Hexadecanoyl-sn-glycerol 330.277 11.1001 M+H 3084463 - --
Pivmecillinam hydrochloride 475.1908 1.7716 M+H-CH4 115162 C74675 --
Coniferyl alcohol 180.0786 3.2931 M+H-H2O 1549095 C00590 ko00940,ko00999,ko01100,ko01110
4-bromo-2-(4,5-diphenyl-1H-imidazol-2-yl)phenol 392.035 0.711 M+2K-H 2229305 - --
4,5-Diamino-5-oxopentanoic acid 146.0691 5.8713 2M+Na 164697 - --
DL-Leucine 131.0946 3.4971 M+CH3CN+H 857 - --
L-Norleucine 131.0946 1.2488 2M+H 21236 C01933 --
3-Galactosyllactose 504.169 2.1953 M+K+HCOOH 189088 - --
5-[(Z)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide 414.1823 3.1699 M+K+HCOOH 5329103 - --
(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 4.5711 M+K+HCOOH 6325757 C09794 --
Bracteatin 302.0427 3.7589 M+H-H2O 5281221 C08577 --
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 210.0641 1.1424 M+K+CF3COOH 578941 - --
Dextilidine 273.1729 10.1382 2M+H 30131 - --
Medicarpin 270.0892 7.1547 M+HCOO+2H 336327 - --
2,5-Furandicarboxylic acid 156.0059 5.6522 M+H-H2O 76720 C20450 --
Diethyl (5-phenylisoxazol-3-yl) phosphate 297.0766 9.378 M+Na 154897 - --
L-methionine sulfoxide 165.046 5.8561 M+ 158980 C02989 ko00270,ko01100
(3aR,4S,5R,6aS)-5-Hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one 172.0736 2.4281 M+H-2H2O 2724453 - --
(2S,3R)-2-aminoheptadecane-1,3-diol 287.2824 6.1495 M+H 3247037 - --
2-Phenyl-2-(phenylthio)acetohydrazide 258.0827 5.1298 M+Na 287838 - --
Adenine sulfate 368.0764 2.0536 M-H+2Na 9449 - --
2-(3-Phenylpropyl)tetrahydrofuran 190.1358 8.3047 M+H-CO 62490 - --
O-Desmethyl Mycophenolic Acid 306.1103 5.3459 M+H-H2O 25879063 - --
Ornithine 132.0899 1.3904 M-H+2Na 6262 C00077 ko00220,ko00330,ko00470,ko00480,ko01100,ko01110,ko01210,ko01230,ko02010
Coumestrol dimethyl ether 296.0685 3.6201 M+HCOO+2H 2785731 - --
Levomefolic acid 459.1866 2.2426 M+HCOO+2H 135398561 C00440 ko00670,ko01100,ko01200
Xanthochymuside 720.169 3.2453 M+H 78187444 - --
3',4'-(Methylenedioxy)acetophenone 164.0473 2.227 M+HCOO+2H 76622 - --
Allopurinol 136.0385 1.4823 M+H 135401907 - --
Monocrotaline 325.1525 4.3864 M+H 9415 - --
Mebendazole 295.0957 0.711 M+HCOO+2H 4030 - --
Orotidine 288.0594 6.1674 M+Na+HCOOH 92751 C01103 ko00240,ko01100,ko01240
5,6-Dihydroxyindole 149.0477 2.0536 M+CH3CN+Na 114683 C05578 ko00350,ko01100
Dihydrozeatin riboside monophosphate 433.1362 9.8054 M-2H+3Na 23724754 - --
gamma-Mangostin 396.1573 3.7124 M+K+HCOOH 5464078 - --
Fluotrimazole 379.1296 2.8454 M+CH3CN+Na 91600 C18939 --
Callichiline 688.3625 8.0897 M+H 5462424 C09088 --
Propetamphos 281.0851 0.9888 M+ 5372405 C18669 --
Amataine 716.3574 7.9676 M+H 441539 C08433 --
Polymannose 180.0634 0.8201 M+Na 161658 - --
Paraoxon 275.0559 5.8561 2M+H 9395 C06606 --
L-Pipecolic acid 129.079 0.82 M+H-H2O 439227 C00408 ko00310,ko00960,ko01100,ko01110
Carnitine-2-methyl-C4 245.1627 3.5264 M-H+2Na 6426901 - --
Isovaleryl-l-carnitine 245.1627 6.227 M+CH3CN+H 169235 C20826 --
Fargesin 370.1416 1.3701 M+CH3CN+Na 10926754 - --
Cynarine 516.1268 5.3602 M+H 5281769 C10445 --
Midodrine hydrochloride 290.1033 2.227 M+CH3CN+H 18340 - --
Monoisobutyl phthalate 222.0892 5.4983 M+H-H2O 92272 - --
2-Amino-5-methyl-4-phenylthiazole 190.0565 4.3248 M+H 96129 - --
Alanylphenylalanine 236.1161 1.943 M+H 96814 - --
13E-Docosenamide 337.3345 0.3389 M+H-C4H8 5365369 - --
Homovanillic acid 182.0579 2.5993 M+Na+HCOOH 1738 C05582 ko00350,ko01100
Stavudine 224.0797 1.6015 M+Na+HCOOH 18283 C07312 --
Polidocanol 582.4343 10.2306 M+Na 656641 - --
Zidovudine 267.0968 4.1875 M+K 35370 C07210 --
Carnosine 226.1066 0.82 M+Na+HCOOH 439224 C00386 ko00340,ko00410,ko01100
Esculetin 178.0266 3.1852 M+H 5281416 C09263 ko00999,ko01110
Flunarizine hydrochloride 476.1598 2.5062 M-2H+3Na 5282407 - --
Rhodojaponin IV 454.2567 7.1392 2M+2K-H 442083 C09180 --
Acetyl-L-carnitine 203.1158 5.4983 M-H+2Na 7045767 C02571 --
Ethamivan 223.1208 2.8299 2M+H 9363 - --
N,N-dimethylarginine 202.143 3.2931 M+K 123831 C03626 --
Novobiocin 612.2319 6.165 M+K+HCOOH 54675769 C05080 ko01100,ko01110
Clomipramine 314.155 1.943 M+H+CF3COOH 2801 C06918 --
2-Pyrocatechuic acid 154.0266 5.0985 2M+Na 19 C00196 ko01110
2,6-Dihydroxybenzoic acid 154.0266 4.2786 2M+Na 9338 - --
Bisisodiospyrin 746.1424 4.7413 M+HCOO+2H 169144 - --
Ursinoic acid 276.0998 3.0459 M+HCOO+2H 795044 - --
Rosiglitazone hydrochloride 393.0914 4.8189 2M+2K-H 9865387 - --
4-Acetamidobutanoic acid 145.0739 3.0459 M+H-2H2O 18189 C02946 ko00330,ko01100
Tretinoin 300.2089 10.5376 M+K 444795 C00777 ko01100
Chlormadinone acetate 404.1754 3.6354 M+Na 9324 C74552 --
Robinin 740.2164 5.6061 M+Na 5281693 - --
Oleamide 281.2719 11.0694 2M+H 5283387 C19670 --
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-phenyl- 283.0779 3.1546 M+H+NH3 207449 - --
Ethidimuron 264.0351 5.0212 2M+H 91596 C19092 --
3-Hydroxybutyric acid 104.0473 1.1576 M+ 441 - --
3-Indoleacrylic acid 187.0633 4.1115 M+H 5375048 - --
Crufomate 291.0791 9.7978 2M+K 9300 C18972 --
Mandelonitrile-beta-gentiobioside 457.1584 1.8505 M+H-2H2O 656495 - --
Astilbin 450.1162 3.3329 M+NH4 119258 C17449 --
Tremulacin 528.1632 2.8142 M+Na 442544 C09973 --
2-Undecyl-thiazolidine-4-carboxylic acid 287.1919 2.0218 M+H-H2O 2727678 - --
Nitroblue tetrazolium chloride 816.1727 7.8754 M+H 9281 - --
Bulbocapnine 325.1314 1.4314 M+H 12441 C09367 --
Lucidinprimeveroside 564.1479 9.0781 M+Na+K-H 160180 - --
1,4-diphenyl-1H-1,2,3-triazol-5-amine 236.1062 3.9501 M+Na 293742 - --
Taurohyodeoxycholic acid 499.2968 5.2223 M+K 119046 - --
Sakuranetin 286.0841 5.6522 M+Na 73571 C09833 ko00941,ko01110
Prazepam 324.1029 5.9018 2M+K 4890 C07366 --
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol 431.2434 2.3971 M+2Na-H 10224714 - --
Secoisolariciresinol 362.1729 8.9707 M+H-2H2O 65373 C18167 ko00999,ko01100,ko01110
Genipin 1-gentiobioside 550.1898 3.3096 M+HCOO+2H 3082301 C16965 --
S-(Methyl)glutathione 321.0995 1.6621 M+H 115260 C11347 --
Cyclopassifloside V 860.477 10.5688 M+H-H2O 73800252 - --
Anhydrobrazilic acid 234.0528 2.752 M+H-H2O 4303260 - --
(+)-Eudesmin 386.1729 9.4251 M+H-2H2O 73117 - --
7-Hydroxy-2',4',5'-trimethoxyisoflavone 328.0947 4.9126 M+H-2H2O 15337591 - --
Betanidin 5-[E-feruloyl-(->5)-apiosyl-(1->2)-glucoside] 858.2331 7.1095 M+H-H2O 131752133 - --
Petromyzonol 394.3083 9.7047 M+H+CF3COOH 5284054 - --
Pectolinarin 622.1898 3.4094 M+H-H2O 168849 - --
Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 904.5032 8.0442 M+Na 74821812 - --
Avocadyne 4-acetate 326.2457 9.7357 M+H 45782986 - --
Adrenic acid 332.2715 10.6158 M+CH3CN+H 5497181 C16527 ko01040
Docosatrienoic acid 334.2872 11.1849 M+Na+HCOOH 5312557 - --
Lithospermic acid 538.1111 9.0644 M+H-H2O 6441498 - --
Heraclenin 286.0841 6.0875 M+H 458010 - --
Nordihydrocapsaicin 293.1991 6.7542 M+H 168836 C20216 --
Scriptaid 326.1267 6.7693 M+H-2H2O 5186 - --
Gln-Asp 261.0961 1.3854 2M+K 87275314 - --
Arginine, ethyl ester 202.143 2.2581 M+K+HCOOH 439495 C01404 --
Cinoxacin 262.059 3.6046 2M+Na 2762 C08052 --
4-Fumarylacetoacetic acid 200.0321 1.3854 M+H-H2O 5280398 C01061 ko00350,ko01100
4-(Sulfanylmethyl)benzamide 167.0405 1.1463 M+H 24688491 - --
2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone 426.1346 8.0442 M+HCOO+2H 2415 - --
gibberellin A25 362.1729 7.0462 M+H-H2O 14464358 - --
Malvidin 3-arabinoside 498.0929 4.68 M+H 91810654 - --
Hexadecasphinganine 273.2668 5.9171 M+Na 656816 - --
4H-1-Benzopyran-4-one, 2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy- 302.0427 3.6354 M+H 5481246 - --
Sorafenib 464.0863 1.2488 M+H 216239 - --
Bioresmethrin 338.1882 7.6411 2M+H 162381 - --
Alloxanthin 564.3967 10.8848 M+H-H2O 6443740 - --
Aloin 418.1264 4.8971 M+H-H2O 14989 C17778 --
Reticulataxanthin 472.3341 7.3407 M+H-H2O 131752077 - --
Acetylacrylic Acid Methyl Ester 128.0473 2.9707 2M+Na 5363720 - --
2-(((R)-2,3-Dihydroxypropyl)phosphoryloxy)-N,N,N-trimethylethanaminium 258.1106 7.8754 M+K+HCOOH 439285 C00670 ko00564,ko00565
Tyrosyl-Glutamine 309.1325 2.0058 M+H-H2O 7020179 - --
Cybutryne 253.1361 4.2478 M+ 91590 C10927 --
9-Hydroxy-2-nitrofluorene 227.0582 9.7745 2M+Na 94989 - --
4-Hydroxyphenylacetylglycine 209.0688 9.7978 M+HCOO+2H 440732 C05596 ko00350
4-Hydroxyphenyl 4-hydroxybenzoate 230.0579 7.3097 M+H-H2O 6426651 C18216 --
Phenylacetylglutamine 264.111 1.6931 M-2H+3Na 92258 C04148 ko00360
N-[2-chloro-5-(trifluoromethyl)phenyl]-3,4,5-trimethoxybenzamide 389.0642 1.6931 M+K 310094 - --
4H-1-Benzopyran-4-one, 5,8-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)- 344.0896 7.8908 2M+Na 3083783 - --
Lamiide 422.1424 8.0746 M+Na 443327 - --
6-Monoacetylmorphine 327.1471 4.649 M+NH4 520352 C11781 --
Santin 344.0896 3.9272 2M+K 5281695 - --
Leucoside 580.1428 5.8101 M+Na 44566720 - --
N-linoleoylglycine 337.2617 8.5041 M+H-H2O 6433346 - --
Tilorone hydrochloride 482.2103 5.9326 M+H 33958 - --
Cassiamin C 506.1002 3.3639 M+H 442728 C10308 --
Monomethyl fumarate 130.0266 2.8299 M+Na 5369209 - --
1-Aminocyclohexanoic acid 143.0946 1.1118 M+H - - --
Baccatin III 586.2414 5.0367 M+H 65366 - --
Ticagrelor 522.1861 5.2802 M+H 9871419 - --
(5-amino-1H-1,2,4-triazol-3-yl)methanol 114.0542 1.6931 M+K 222697 - --
12-Methyltridecanoic acid 228.2089 5.083 M+NH4 520298 - --
Polydatin 390.1315 3.4015 M+HCOO+2H 5281718 C10275 --
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one 320.0532 3.0304 M+HCOO+2H 5153580 - --
Coutaric acid 296.0532 2.8299 M+H 57517924 - --
4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate 380.2163 11.0925 M+K 253787 - --
[8]-Paradol 306.2195 9.6126 M-H+2K 213821 - --
Lariciresinol 360.1573 1.1576 M+Na 332427 - --
Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 7-chloro-4,6-dimethoxy-6'-methyl-2'-(methylthio)- 368.0485 0.7588 M+K+CF3COOH 253250 - --
1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 759.5778 9.0781 M+H 5497103 - --
Glutamylglutamine 275.1117 3.3845 M+H 10171586 - --
Paucin 468.1995 6.103 M+H-C4H8 161538 C09525 --
1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine 717.5309 9.206 M-2H+3Na 5283496 - --
Deoxyloganin 374.1577 3.386 M-H+2K 440906 C06071 ko00902,ko01100,ko01110
Nonoxynol-9 616.4186 11.0386 M+H 72385 - --
MG(18:2/0:0/0:0) 354.277 10.4147 M+H-H2O 5283469 - --
Gln-Gly 203.0906 3.9578 2M+Na 6992691 - --
Ile-Leu 244.1787 2.6918 M-H+2Na 7019083 - --
Z-Gly-Pro-Leu-Gly-Pro 573.2799 2.0851 M+Na+HCOOH 193354 C03183 --
Oil Orange ss 262.1106 5.4983 M+H-CH3 17550 C19287 --
15-keto-prostaglandin E2 350.2093 6.953 M+Na+HCOOH 5280719 C04707 --
12,13-DiHOME 314.2457 8.8625 M+H-2H2O 10236635 - --
Cinepazide maleate 533.2373 10.4147 M+Na 5282458 - --
N-Ethylammelide 156.0647 1.5614 M+HCOO+2H 17514 C06558 --
2-(1-methyl-1H-imidazol-4-yl)acetic acid 140.0586 1.3244 M+H-2H2O 75810 C05828 ko00340,ko01100
Canthiumine 552.2737 7.0617 M+H 5281584 C10000 --
Sodium (2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl phosphate 303.9936 1.6931 3M+H+K 22812950 - --
5-Methoxysalicylic acid 168.0423 2.4752 M+H-2H2O 75787 - --
6beta,7beta-Dihydroxykaurenoic acid 334.2144 8.7064 M+K+HCOOH 443468 C11876 ko00904,ko01110
9-(2,3-Dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one 304.0947 6.0101 2M+Na 328236 - --
4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 286.0841 2.768 2M+H 33306 C09282 --
Archangelicin 426.1679 8.0442 M+Na 5281371 - --
Z-L-Phe chloromethyl ketone 331.0975 2.5062 M+K 99625 - --
2-(2-Diethylaminoethyl)pyridine 178.147 0.4312 M+H-CH3 96498 - --
Histidylglycine 212.0909 1.3854 M+Na 101179 - --
5-Aminoimidazole ribonucleotide 295.0569 0.743 M+H 161500 C03373 ko00230,ko00730,ko00860,ko01100,ko01110,ko01240
N-(2-formylphenyl)formamide 149.0477 4.3403 M+NH4 400 C03574 ko00380
7-Methoxy-4-methylcoumarin 190.063 4.6335 M+HCOO+2H 390807 - --
Isoferulic acid 194.0579 3.1852 M+Na 736186 C10470 --
Bruceolide 438.1526 7.9829 M+K+CF3COOH 99531 - --
Dicyclohexyl disulfide 230.1163 3.5264 3M+2K-H 17356 - --
Phellopterin 300.0998 4.3558 M+H 98608 C17047 --
(9Z,12Z)-octadeca-9,12-dienal 264.2453 8.6124 M+H 5463066 - --
Trazodone hydrochloride 407.128 3.3395 M+H 62935 - --
1,2-Ethanediol 62.0368 2.2975 2M+K 174 C15588 --
5-Acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid 465.0301 1.7916 M+Na+NaCOOH 19523 - --
Braxoron 408.1126 6.6928 2M+Na 226009 - --
L-Octanoylcarnitine 287.2097 3.386 M+K 11953814 C02838 --
4-(3,4-Dichlorophenyl)-5-(4-pyridinyl)-2-thiazolamine 320.9894 2.0536 M+H 5282339 C14128 --
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 866.1694 5.9326 M+H 131752654 - --
3-(3,4,5-Trimethoxyphenyl)propanoic acid 240.0998 5.483 M+Na 64860 - --
Clobetasol propionate 466.1922 11.2859 M+H 32798 D01272 --
5-Aminopentan-1-ol 103.0997 8.1355 M+Na+CF3COOH 75634 - --
5-Hydroxyconiferaldehyde 194.0579 3.0766 M+NH4 5282094 - --
Caffeic acid 3-glucoside 342.0951 2.2581 2M+Na 5281759 C10431 --
1,2-Dihydro-O-methylsterigmatocystin 340.0947 7.3252 M+H 119251 - --
Luteoforol 290.079 4.4174 M+H 114505 C05907 ko00941
L-Allothreonine 119.0582 2.4281 M+ 99289 C05519 ko00260,ko01100
4-Hydroxyhippuric acid 195.0532 1.7401 M+NH4 151012 - --
(-)-Epiafzelechin 274.0841 3.4796 M+NH4 443639 C12128 ko00941,ko01110
2-(Dicyclohexylphosphino)biphenyl 350.2163 2.0536 M+Na 2734216 - --
Androsterone sulfate 370.1814 7.7218 M+Na 159663 - --
Ile-Ala 202.1317 2.0536 M-H+2K 7009577 - --
Kalkitoxin 366.2705 7.2167 3M+2K 11176051 - --
Benzyl glycinate 165.079 4.4019 2M+K 409140 - --
Candimine 345.1212 6.7693 M+H 441588 C08520 --
5'-Deoxy-5'-(Methylthio) Adenosine 297.0896 2.7218 M+H 439176 C00170 ko00270,ko00908,ko01100
cis-coumarinic acid-beta-D-glucoside 326.1002 2.1321 2M+Na 5316113 C05839 ko00999,ko01110
S-Octylglutathione 419.209 2.0457 M+K 443115 - --
Gly-Pro-Gly 229.1063 2.1953 3M+2K-H 3013626 - --
Drometrizole 225.0902 8.161 2M+K 17113 - --
Cnicine 378.1679 3.7743 M+Na 5281435 C09362 --
Vidarabine 267.0968 1.5232 M+ 21704 C07195 --
Mycophenolic acid 320.126 2.8454 M+ 446541 C20380 --
10E,12Z-Octadecadienoic acid 280.2402 8.9085 M+H-H2O 5282800 - --
Milldurone 356.0896 5.2223 2M+NH4 6728947 - --
Arginylproline 271.1644 2.2348 M+Na 151003 - --
5-Methylbarbituric acid 142.0378 8.0594 2M+H 232791 C05281 ko00240,ko01100
3-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one 298.0841 6.227 M+HCOO+2H 5748605 - --
2,3',4,5'-Tetramethoxystilbene 300.1362 0.3407 M+H 5354004 - --
Trp-Ala 275.127 6.367 2M+Na 6993401 - --
Triazophos 313.065 3.5734 M+CH3CN+Na 32184 C18657 --
6-Methoxy-2-naphthylacetic acid 216.0786 5.2913 M+H-H2O 32176 - --
Cyclotricuspidoside C 860.477 6.4923 M+H-H2O 73801618 - --
2,4-Dihydroxypyrimidine-5-carboxylic acid 156.0171 0.6057 M+Na+HCOOH 90301 C03030 --
Dexamethasone sodium phosphate 516.1301 9.7667 M+H 16961 C08175 --
Fluopicolide 381.9654 1.4314 M+CH3CN+H 11159021 C18464 --
Glycyltryptophan 261.1113 2.4752 M+H 92181 - --
Serylproline 202.0954 2.0058 M-H+2K 4369021 - --
Bradykinin (1-6) 659.3391 4.6645 M+H-H2O 11763739 - --
Histidinal 139.0746 0.7588 M+CH3CN+Na 152657 C01929 ko00340,ko01100,ko01110
3-Fluoro-4-thiomorpholinoaniline 212.0783 1.7424 M+H+NH3 10822443 - --
4-Methyl-N-(2-methylpropyl)benzenesulfonamide 227.098 3.4486 M+Na+HCOOH 101310 - --
Vicenin 2 594.1585 6.2581 M+Na 3084407 C10195 --
Tosyl-L-lysine chloromethyl ketone 332.0961 2.8299 M+Na+HCOOH 73094 C00896 --
L-Palmitoylcarnitine 399.3349 7.6455 M+H-2H2O 11953816 C02990 ko00071,ko01212
Trifolin 448.1006 9.6892 M+H 5282149 C12626 ko00944,ko01110
3-Methylbenzenecarbothioamide 151.0456 4.8031 2M+Na 736826 - --
Benfluorex 351.1446 0.9595 M-2H+3Na 2318 - --
Clotrimazole 344.108 2.5756 M+Na+HCOOH 2812 C06922 --
2-(2,2,2-Trifluoroethoxy)ethanol 144.0398 5.3298 M+H-H2O 255854 - --
Fast Green FCF 808.1171 5.0367 M+ 16887 - --
Batrachotoxin 538.3043 8.8932 M+H 6324647 - --
Thiazinamium 299.1582 1.827 M+Na 6016 - --
Azotochelin 418.1376 1.2488 3M+H+Na 193592 C06446 --
Leurosine 808.4047 7.2477 M+H 442111 C09219 --
Etrenol 452.144 6.6928 M+H 31764 - --
Fusarenone X 354.1315 4.4019 3M+2Na 304599 - --
(25S)-26-Hydroxy-24-methylenecycloartan-3-one 454.3811 8.7778 M+H-H2O 78385389 - --
Doxorubicin 543.1741 3.0149 M+NH4 31703 C01661 ko01110
Paeoniflorin 480.1632 3.6046 M-H+2Na 442534 C09959 --
Senkirkine 365.1838 4.294 M+Na 5281752 - --
Strictosamide 498.2002 3.2466 M-2H+3Na 10345799 - --
Sorbifolin 300.0634 5.4676 M+H-H2O 3084390 - --
2,2-dimethyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-dioxane-4,6-dione 221.0688 1.3093 M+H+NH3 332918 - --
Fumagillin 458.2305 4.0656 M-H+2K 6917655 - --
Monoethyl phthalate 194.0579 3.2159 2M+Na 75318 - --
Sinensetin 372.1209 5.0985 M+Na+HCOOH 145659 C10186 --
juvenile hormone III 266.1882 9.2217 M-H+2Na 5281523 C09694 --
Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] 680.3408 6.3202 M+H-H2O 131751751 - --
CID 398793 624.3199 7.0151 M+H 398793 - --
1H-Imidazol-1-ylacetic acid 126.0429 1.9899 M+Na+HCOOH 71771693 - --
6,8-Difluoro-4-hydroxyquinoline-3-carboxylic acid 225.0237 2.1008 M+K 5107860 - --
Secologanate 374.1213 8.8162 M+HCOO+2H 439612 C01957 ko00902,ko01110
Phe-Asp 280.1059 1.8033 M+H 6992643 - --
N-Acetyl-D-tryptophan 246.1004 5.052 M+H 439917 C03137 --
Bendiocarb 223.0845 2.0058 2M+K 2314 - --
Crepenynic acid 278.2246 8.6592 M+HCOO+2H 5281024 C07289 ko00591
Vamidothion 287.0415 5.1455 M+CH3CN+H 560193 C18666 --
(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 816.4871 10.2075 M+H-H2O 131751603 - --
Fosamprenavir 585.191 8.8162 M+Na 131536 - --
Dihydrozeatin riboside 353.1699 7.4624 2M+Na 10522005 - --
5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde 402.1598 5.3298 M+Na+NaCOOH 9909112 - --
(R)-beta-alanopine 161.0688 7.4324 M+Na 24906320 C02207 --
Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 320.1624 3.2006 M+Na+HCOOH 11472669 - --
4-[3-(Trifluoromethyl)phenyl]-4-piperidinol 245.1027 6.1185 M+2Na-H 75255 - --
Benfotiamine 466.1076 9.5194 M+H 2320 - --
Retapamulin 517.3226 8.9085 M+K 6918462 - --
9-Amino-1,2,3,4-tetrahydroacridine bis 1,7-heptylene dihydrochloride 564.2787 11.3943 M+H 9959612 - --
4-Methoxysalicylic acid 168.0423 3.9425 M+H-H2O 75231 - --
Viniferifuran 452.126 7.4174 M+H 131751470 - --
4,4'-[Diazenediylbis(oxymethylene)]dibenzoic acid 330.0852 6.554 2M+H 53393987 - --
Norclobazam 286.0509 3.5421 2M+H 89657 - --
Clobazam 300.0666 4.7566 M+H 2789 - --
2-(4-((2,5-Difluorobenzyl)oxy)phenoxy)-5-ethoxyaniline 371.1333 2.6768 M+2K-H 644100 - --
(all-E)-6'-Apo-y-caroten-6'-al 442.3236 10.7729 M+H 20055192 - --
3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 434.0849 4.0502 M+H 10252339 - --
Ipratropium bromide 413.1391 2.0536 M+H+CF3COOH 657308 C74140 --
1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 519.3325 8.3353 M+H-C6H8O6 11005824 - --
Molinate 187.1031 5.6677 M+CH3CN+Na 16653 - --
Flavone base + 4O, C-Hex-FeruloylHex 786.2007 8.3962 M+H 131751350 - --
Montelukast, (S)- 585.2104 8.8317 M+H 6540473 - --
6-Hydroxymelatonin 248.1161 3.2776 M-2H+3Na 1864 C05643 ko00380
Aquifoliunine EIV 868.2902 3.4172 M+K 85368858 - --
Aquifoliunine E-III 763.2687 5.052 M+H 131751458 - --
Disopyramide phosphate 437.208 0.82 M+K 30928 C07740 --
1-Aminocyclopropanecarboxylic acid 101.0477 0.82 2M+H 535 C01234 ko00270,ko01100,ko01110
Derrustone 326.079 4.5866 M+HCOO+2H 629853 - --
Derrubone 366.1103 4.7426 2M+Na 5810067 - --
N-(N-Formyl-L-methionyl)-L-phenylalanine 324.1144 2.0058 M+Na+HCOOH 119446 - --
Escitalopram oxalate 414.1591 2.9542 M+K 146571 - --
Baicalin 446.0849 7.363 M+CH3CN+Na 64982 C10025 --
3'-Methoxydaidzein 284.0685 6.0875 M+H 5319422 - --
Bardoxolone methyl 505.3192 9.2217 M+H 400769 - --
Nifedipine 346.1165 9.6583 M+H 4485 C07266 --
O-phosphate-L-tyrosine 261.0402 4.2786 M+ - C06501 --
Bupivacaine 288.2202 1.7716 M+CH3CN+Na 2474 C07529 --
(-)-erythro-Anethole glycol 2-glucoside 344.1471 9.2845 M+Na 45360332 - --
trans-p-Menthane-7,8-diol 8-glucoside 334.1992 4.8815 2M+2K-H 85160302 - --
Daphnetin diacetate 262.0477 3.6969 M+Na+HCOOH 327277 - --
3,5-Dihydroxyanisole 140.0473 3.0149 M+H-H2O 71648 - --
ent-Copalyl diphosphate 450.1936 5.6834 M+K+HCOOH 5280897 C06089 ko00904,ko01100,ko01110
Neoacrimarine J 517.1373 7.8908 M+H 10506059 - --
Etifoxine 300.1029 6.072 M+H 135413553 - --
N-undecanoyl-L-Homoserine lactone 269.1991 5.2376 2M+Na 10923593 - --
Hydroxyatrazine 197.1277 6.6315 M+CH3CN+Na 135398733 C06552 ko01100
Glutamylcysteine 250.0623 1.1118 M+H 10171468 - --
Betamethasone valerate 476.2574 3.9425 M+Na 16533 - --
7,3',4'-Trihydroxyflavone 270.0528 5.083 M+H 5322065 - --
3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl) 1H-2-benzopyran-1-one 286.0841 5.4058 M+HCOO+2H 164615 - --
2',7-Dihydroxy-4',5'-methylenedioxyisoflavone 298.0477 4.6645 M+H 23724666 - --
Glycyl-L-phenylalanine 2-naphthylamide 347.1634 0.82 M+K 152423 - --
3-Methyluridine 258.0852 5.052 2M+K 99592 - --
Kojibiose 342.1162 0.8049 M+H-H2O 164939 C19632 --
5,5'-Dehydrodivanillate 334.0689 8.3353 M+K+HCOOH 16487 C18347 --
Dihydropteroate 314.1127 3.2466 M+H-H2O 135398662 C00921 ko00790,ko01100,ko01240
5,6-DHET 338.2457 10.6628 M-H+2Na 5283142 C14772 ko00590,ko01100
(S)-Abscisic acid 264.1362 4.2786 M+NH4 5702609 C06082 ko00906,ko01100,ko01110,ko04075
Methyldiphenylphosphine oxide 216.0704 7.4324 2M+H 75041 - --
CID 442400 466.2203 8.0442 M+Na+K-H 442400 C09738 --
Verimol B 316.1311 5.2989 2M+Na 45360335 - --
Amaroswerin 602.1636 4.7874 M+2H-CO 45359883 C17519 --
Mimosine 198.0641 6.8877 M+HCOO+2H 3862 - --
Dalcetrapib 389.2389 9.7047 M+H 6918540 - --
1-(2-Methoxyethoxy)-2-methyl-2-propanol 148.1099 4.4483 2M+K 3485713 - --
3-Hydroxy-4-butanolide 264.0845 3.3086 2M+K 72569818 - --
Prostaglandin B2-d4 338.2395 0.7588 3M+2K 91872427 - --
Glu-Ala 218.0903 5.4983 M+H-H2O 6992506 - --
O-Carbamoyl-L-serine 148.0484 5.8561 M+HCOO+2H 439881 C03015 --
5,8,14-Triacetoxy-3-benzoyloxy-15-hydroxy-9-oxoparaliane 598.2778 4.2633 M+H-COCH2 390635 - --
3-Phenylpropionylglycine 207.0895 4.6335 M+CH3CN+Na 1608347 - --
3,7-Dimethoxyflavone 282.0892 4.8971 M+H 688664 - --
11,14-Eicosadienoic acid 308.2715 9.3624 M+HCOO+2H 5282805 - --
Mycotoxin T 2 341.1475 2.5522 M+Na+HCOOH 131751337 - --
Dapt 432.1861 9.0685 M-H+2Na 5311272 - --
Adiantifoline 726.3516 5.8561 M+H 167937 C09323 --
Isobavachalcone 324.1362 3.1389 M+H 5281255 C08648 --
(S)-Styrene oxide 120.0575 2.9692 M+HCOO+2H 114946 C20782 ko01100
Cinegalline 430.2104 1.827 3M+H+Na 442948 C10762 --
3,2'-Difucosyllactose 634.232 6.2582 M+K 3082169 - --
Codeine-6-glucuronide 475.1842 3.2931 M-2H+3Na 5489029 C16577 --
p-Coumaraldehyde 148.0524 3.0459 M+H-H2O 641301 C05608 ko00940,ko01100,ko01110
9-Octadecenedioic acid, (9Z)- 312.2301 5.8407 M+H 9543674 C19618 ko00073
CID 16760121 274.0841 5.3298 2M+Na 16760121 - --
L-Tryptophanamide 203.1059 3.4641 M+CH3CN+Na 439356 C00977 --
3-Hydroxyisobutyric acid 104.0473 1.4007 M+H-2H2O 87 C01188 --
3,7-Di-O-methylquercetin 330.074 4.9137 M+H 5280417 C01265 ko00944,ko01110
4-Hydroxy-3-methoxycinnamaldehyde 178.063 3.355 2M+K 5280536 C02666 ko00940,ko01100,ko01110
p-Coumaryl alcohol 150.0681 3.3705 M+HCOO+2H 5280535 C02646 ko00940,ko01100,ko01110
trans-Anol 134.0732 6.3513 M+H 5474441 C20464 ko00940,ko01110
Calycosin 7-O-glucoside 446.1213 4.2786 M+Na+HCOOH 5318267 - --
Benperidol 381.1853 3.8965 M-H+2K 16363 - --
6-(2-Prop-2-ynoxyphenyl)hexanoic acid 246.1256 6.3047 2M+NH4 53741002 - --
D-Asparagine 132.0535 0.9888 2M+K 439600 C01905 --
Dihydroneopterin triphosphate 494.9957 3.6661 M+NH4 135398610 C04895 ko00790,ko01100,ko01240
Oxibendazole 249.1113 3.8965 M+ 4622 C73898 --
1-Myristoyl-sn-glycero-3-phosphocholine 467.3012 7.6455 M+H 460604 - --
Lys-Asp 261.1325 2.227 M+CH3CN+Na 6426943 - --
4,5-Diaminofluorescein diacetate 446.1114 3.5421 2M+H 6603693 - --
4-Hydroxychalcone 224.0837 5.3451 M+HCOO+2H 5282361 - --
Crotepoxide 362.1002 4.2478 2M+Na 161314 - --
Mmp inhibitor II 513.124 8.8625 M+K 4218 - --
Limonene oxide, (-)- 152.1201 6.554 M+Na+HCOOH 10953718 C19081 ko00903
2-Deoxystreptamine 162.1004 6.3513 M+Na+HCOOH 203443 C02627 ko00524,ko01110
Arctiin 534.2101 2.2737 M+Na 100528 C16915 --
3,7,4'-Trihydroxyflavone 270.0528 9.0488 M+Na 5281611 C10037 --
Tiliroside 594.1373 2.9692 M+H-2H2O 5320686 C17140 --
Clofazimine 472.1222 7.7987 M+H 2794 C06915 --
1-Ethyl-4-piperidin-4-ylpiperazine 197.1892 4.5099 M+K 535780 - --
Stearidonic acid 276.2089 10.8828 M+H-H2O 5312508 C16300 ko00592,ko01110
Morphine-3-glucuronide 461.1686 3.6661 M+H 5484731 C16643 --
Rosmarinic acid 360.0845 4.8037 M+H-H2O 5281792 C01850 ko00350,ko01100
Leu-Leu-Glu 373.2213 0.9888 M+K 484684 - --
S-Pentylisothiourea 146.0878 3.3163 M+K 88445 - --
Spiraeoside 464.0955 3.6354 M+H 5320844 - --
N-tetradecanoyl-L-Homoserine Lactone 311.246 6.8178 M+H-H2O 58122267 - --
N-Benzyloxycarbonyl-L-leucine 265.1314 10.9921 2M+H 74840 C04335 --
Glycerophospho-N-Oleoyl Ethanolamine 479.3012 8.9396 M+H 16123469 - --
Meclocycline 476.0986 2.8299 M+H 54676539 - --
Phenylalanylphenylalanine 312.1474 3.2466 M+HCOO+2H 65104 - --
11,12-Epoxyeicosatrienoic acid 320.2351 8.3656 M+Na 5283204 - --
Arformoterol tartrate 494.19 1.4773 M+K 9827062 - --
3-Carbethoxypsoralen 258.0528 6.8605 M+H 62739 C19357 --
Piperlongumine 317.1263 4.8031 2M+Na 637858 C10166 --
22-Angeloylbarringtogenol C 572.4077 10.9452 M+H-H2O 131751328 - --
Sch 59884 866.3328 7.6911 M+H 9833604 - --
Memantine 179.1674 5.7469 M+HCOO+2H 4054 C13736 --
Veraguensin 372.1937 4.4638 M+K 443026 C10892 --
Metoxuron 228.0666 6.041 M+K+HCOOH 29863 - --
(+)-Maackiain 284.0685 5.1125 M-2H+3Na 161298 - --
Dihydromethysticin 276.0998 3.8509 M+H 88308 C09926 --
Enniatin B4 653.4251 9.1745 M+H 3010886 - --
Atazanavir 704.3897 9.6432 M+H 148192 - --
7,8-Dehydroastaxanthianthin 594.3709 5.4983 M+Na 131752072 - --
Nicotinamide N-oxide 138.0429 1.6335 M+CH3CN+H 72661 - --
3-[(2-Chloropyridin-3-yl)amino]cyclohex-2-en-1-one 222.056 0.4846 M+H 11031471 - --
Sulfamethazine sodium 300.0657 5.0135 3M+H 13456556 - --
Loxapine 327.1138 7.0799 2M+H 3964 C07104 --
3-[(O-beta-D-Glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one 788.2011 5.3007 M+H 16745399 - --
Geosmin 182.1671 5.207 M-H+2K 29746 - --
Ovalicine subst. 296.1624 3.3241 3M+H 284995 C09674 --
4,6-Diiodopyrimidine 331.8307 0.711 M+H 15760295 - --
8-Hydroxy-7-methoxycoumarin 192.0423 3.3705 M+H 146487 - --
Gly-Ile 188.1161 3.1699 M+K+HCOOH 88079 - --
20,26-Dihydroxyecdysone 496.3036 8.8472 M+CH3CN+Na 21123946 - --
LysoPC 18:0 523.3638 9.9832 M+Na 497299 C04230 ko00564
1-Methyl-3-(2-thiazolyl)-1H-indole 214.0565 2.8299 2M+K 11275932 - --
Methyl 4-hydroxycinnamate 178.063 3.0612 M+HCOO+2H 5319562 - --
4-(Dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]-benzamide 293.1739 1.1424 M+Na+NaCOOH 3811 - --
(S)-5-Amino-3-oxohexanoate 145.0739 8.0136 2M+H 440077 C03656 ko00310,ko01100
Secologanin 388.1369 2.8299 M+K+HCOOH 161276 C01852 ko00901,ko00902,ko00950,ko01100,ko01110
Lopinavir 628.3625 9.628 M+3H-H2O 92727 C12871 --
DL-Homoserine 119.0582 1.2941 2M+K 779 - --
5-Hydroxydopamine 169.0739 7.3407 M+NH4 114772 - --
[1,1'-Biphenyl]-2,2',3,3'-tetrol 218.0579 3.2312 M+H-H2O 177063 - --
Dolastatin 16 878.5153 7.3869 M+H 177386 - --
Tipifarnib 488.1171 3.7896 M+Na+HCOOH 159324 - --
Mycothiol 486.1519 1.2488 M-H+2K 441148 C06717 --
Pomalidomide 273.075 5.2683 M+K 134780 - --
trans-4-Methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid 254.1518 6.0101 M+H-H2O 9881506 - --
Atrazine 215.0938 7.0151 M+H 2256 C06551 ko01100
Salvigenin 328.0947 6.6005 3M+2K 161271 - --
Acetamide, N-[4-[[(aminoiminomethyl)amino]sulfonyl]phenyl]- 256.063 3.9731 3M+Na 87925 - --
Prosapogenin A 722.4241 10.9764 M+H 11061578 - --
Ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate 238.0841 7.4174 2M+2Na-H 177045 - --
Adenylocuccinic Acid 463.074 1.7245 M+K+HCOOH 440122 C03794 ko00230,ko00250,ko01100,ko01232,ko01240
Wistin 460.1369 5.1298 M+H 10095770 - --
Oryzalin 346.0947 3.3241 2M+K 29393 C18877 --
Tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate 262.1084 2.9844 3M+H+Na 15829156 - --
trans-5-O-(4-coumaroyl)-D-quinic acid 338.1002 3.1389 M+Na 6441280 - --
6,7,4'-Trihydroxyflavanone 272.0685 4.4019 2M+H 23724670 - --
Dihydrooroxylin A 286.0841 9.5194 M+H 5316733 - --
2'-Methoxyformonetin 298.0841 2.7217 M+H 5781145 - --
6-Deoxoteasterone 434.376 9.5194 M+K+HCOOH 11144580 - --
Corynoline 367.142 11.1047 M+CH3CN+Na 177014 - --
6-Benzylthioguanine 257.0735 8.8764 M+H 74644 - --
Keracyanin 630.1351 0.8049 M+H 29231 C04491 --
Sinapine 310.1654 2.6918 M+K+HCOOH 5280385 C00933 ko00940,ko01110
Methabenzthiazuron 221.0623 5.052 2M+Na 29216 - --
Proline-Hydroxyproline 228.111 0.82 M-H+2K 11902893 - --
Artonol D 498.1679 10.6001 M+K+NaCOOH 10672941 - --
4-O-beta-D-mannopyranosyl-N-acetyl-D-glucosamine 383.1428 1.3854 M-2H+3Na 71297235 C20887 --
Ketamine hydrochloride 273.0687 7.4324 M+K 15851 C07843 --
(2R,3R,4S,5R)-3,4,5,6-Tetrahydroxy-2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanal 342.0812 5.1763 2M+H 6711157 - --
Psoralidin 336.0998 8.1917 M+H 5281806 C10523 --
2-Hydroxyethanesulfonic acid;6-methyl-7-nitro-5-(piperidin-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione 444.1315 9.5038 M+H-C3H2O3 71312022 - --
Quosp 626.1483 2.7445 M+H 5282166 - --
Echinulin 461.3042 4.8971 M+K+NH3 115252 - --
3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid 399.1846 1.7401 M+K+HCOOH 2418 - --
Salbutamol 239.1521 8.7064 M+NH4 2083 C11770 --
Piperazine phosphate 184.0613 0.711 3M+3K-H 64733 C12839 --
2-Amino-4,6-dimethyl-1,3,5-triazine 124.0749 2.5062 2M+2Na+K-H 15820 - --
Loganin 390.1526 7.4324 M+Na 87691 C01433 ko00902,ko01100,ko01110
16-Glucuronide-estriol 464.2046 10.5276 M+Na 122281 C05504 --
Undecanedioic acid 216.1362 10.8865 M+H-2H2O 15816 - --
5,7-Dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 548.153 4.2326 M+Na 44715843 - --
6-(2,6-Dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-D]pyrimidin-7(8H)-one 426.065 3.4015 M+HCOO+2H 447700 - --
Glucoputranjivin 361.0501 2.1479 M+H+HCOOH 441524 C08418 ko00966,ko01110,ko01210
N-[(3s,5s,7s)-Adamantan-1-yl]-1-(4-hydroxypentyl)-1H-indazole-3-carboxamide 381.2416 6.0178 M+K+CF3COOH 132988808 - --
Leucomycin A8 785.4198 8.3047 M+H-C5H8O4 5282327 - --
Ethyl 1-(propylthio)propyl disulfide 210.0571 8.8625 2M+Na 101415650 - --
Uroporphyrin III 830.2283 5.5443 M+H-H2O 72423 - --
5-Amino-1-methyl-1h-pyrazole-4-carboxamide 140.0698 3.6354 3M+H 265696 - --
Benzenebutanoic acid 164.0837 3.1852 M+Na+HCOOH 4775 - --
Arginyl-Hydroxyproline 287.1594 2.1164 2M+Na+K-H 69045664 - --
1,2-Dilauroyl-sn-glycero-3-phosphocholine 621.437 9.3469 M+H-H2O 512874 - --
1,2-Dimyristoyl-sn-glycero-3-phosphocholine 677.4996 9.6507 M-2H+3Na 5459377 - --
8-Propyloxycaffeine 252.1222 6.7235 2M+Na+K 64116 - --
6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline 394.1197 2.6918 2M+Na 3644637 - --
Bromazine 333.0728 5.083 2M+Na 2444 - --
2,2'-Biphenol 186.0681 4.4483 M+Na+HCOOH 15731 C03209 --
Bupivacaine hydrochloride 324.1968 2.1953 M+H-CH3 64737 - --
3-Methoxyphenylacetic acid 166.063 2.1164 M+Na+HCOOH 15719 - --
13-Apo-beta-carotenone 258.1984 10.9295 2M+Na 5363697 C20696 --
Phytosulfokine b 718.1826 3.6729 M+K 78062001 - --
Justicidin B 364.0947 4.7413 M+HCOO+2H 442882 C10636 --
Bortezomib 384.1972 10.2306 M+H-H2O 387447 - --
N(6)-[(indol-3-yl)acetyl]-L-lysine 303.1583 9.0331 2M+Na 161240 C04211 --
2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine 320.1749 5.083 M+Na 188942 - --
Taxa-4(20),11-dien-5alpha-ol 288.2453 11.1001 M+HCOO+2H 443485 - --
7-Hydroxywarfarin 324.0998 5.1455 M+H-H2O 54682507 - --
D-Aspartic acid 133.0375 0.8813 M+ 83887 C00402 ko00250,ko00470,ko01100
6,7,4'-Trihydroxyisoflavone 270.0528 5.5443 M+H 5284649 C14314 ko00943,ko01110
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 830.4664 9.1311 M+H-C6H10O5 131751716 - --
Avenoleic acid 296.2351 7.4711 M+H-2H2O 45934094 - --
(E)-4-Hydroxytoremifene 421.1809 3.9425 M+H-CH2 10669899 - --
N-[(3s)-2-Oxotetrahydrofuran-3-Yl]decanamide 255.1834 3.4796 M+H 10131281 - --
Floionolic acid 332.2563 10.4761 M+H-2H2O 5282938 C19621 ko00073
Ethyl glucuronide 222.074 6.5695 M+Na+HCOOH 18392195 - --
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide 456.1274 2.9837 M+Na+HCOOH 5353702 - --
Nicotiflorin 594.1585 3.9731 M+H-H2O 5318767 C21833 ko00944,ko01110
Picrotoxinine 292.0947 4.5866 2M+H 4816 - --
Flurazepam 387.1514 4.1725 M+H 3393 - --
3-Methoxy-4-hydroxyphenylglycolaldehyde 182.0579 2.4281 M+Na 440729 C05583 ko00350,ko01100
Diisodityrosine 718.2486 0.711 M+Na 131750908 - --
L-2,4-diaminobutyric acid 118.0742 7.6911 M+H 134490 C03283 ko00260,ko01100,ko01210,ko01230
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 642.2478 4.0502 M+Na+K-H 11764751 - --
Metolazone 365.0601 2.9995 2M+NH4 4170 - --
Ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 302.0678 0.5866 M+Na+NH3 2737186 - --
2-Keto-3-deoxygluconate 178.0477 0.8049 M+K+HCOOH 161227 C00204 ko00030,ko00040,ko01100,ko01200
Bacteriochlorophyll 910.5459 6.7235 M+H 11953947 C11242 ko00860,ko01110
Parishin B 728.2164 3.9272 M+H+NH3 44715528 C17465 --
Glcnac6P 301.0563 7.8754 2M+H 150941 - --
4-Hydroxycyclohexylcarboxylic acid 144.0786 5.8252 M+K+HCOOH 151138 - --
N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate 482.1315 9.906 M+H 135911934 C20562 ko00790,ko01240
Stizolobinic acid 227.043 8.924 M+CH3CN+H 167652 C06048 ko00350
6,7-Diphenylpterin 315.112 3.4641 M+Na+NaCOOH 135444461 - --
Bn-NCC-2 792.3218 5.035 M+H-H2O 131752319 - --
Kaempferol 3-glucoside-(1->6)-glucoside-7-alpha-L-rhamnoside 756.2113 3.5421 M+H-2H2O 10652679 - --
Indoxacarb 527.0707 1.3879 M+H 107720 C18569 --
Phenylalanyltyrosine 328.1423 2.4281 M-H+2Na 515709 - --
Tyrosyl-Valine 280.1423 3.2621 M+K 7009560 - --
3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid 156.0535 1.5538 M-2H+3K 128 C03680 ko00340,ko01100
Foramsulfuron 452.1114 4.8971 M+H-2H2O 11419598 - --
Rhoifolin 578.1636 4.4483 M+H-H2O 5282150 C12627 ko00944
Biorobin 594.1585 3.9425 M+K 12313332 - --
Isosinensetin 372.1209 5.3416 M+Na+HCOOH 632135 - --
Dihydro-beta-ionone 194.1671 7.8985 M+H 519382 C03527 --
Mefenorex 211.1128 4.8189 M+NH4 21777 - --
Dihydrodaidzein 256.0736 3.7896 2M+Na 176907 - --
Apo-10'-violaxanthal 408.2664 0.6638 M+H 131752515 - --
D-piperidine acid 129.079 0.7743 M+H 736316 - --
Mepivacaine hydrochloride 282.1499 1.485 3M+H+K 66070 - --
Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside) 535.1088 7.814 M+H-H2O 443915 - --
Palmidin C 494.1366 11.0076 M+H 5320386 - --
Sodium phenylbutyrate 186.0657 5.7306 M+CH3CN+H 5258 - --
Tadalafil 389.1376 2.7369 M-H+2K 110635 - --
Scorodioside 680.2316 3.9425 M+Na 23757227 - --
Delphinidin-3-o-arabinoside 470.0616 7.356 M+CH3CN+H 91810628 - --
3-Hydroxymandelic acid 168.0423 3.1699 M+H-H2O 86957 - --
N4-(3-bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine 329.0276 3.1699 M+K+NH3 4707 C73291 --
Doxycycline monohydrate 462.1638 8.3962 M+H-H2O 54684461 - --
Aprepitant 534.1502 4.0656 M+Na 135413536 C21555 --
5-{9,32-Dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl}-3-methyloxolan-2-one 707.4761 4.9126 M+H 10699960 - --
5-{9,32-Dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl}-3-methyloxolan-2-one 693.4605 10.6383 M+H-H2O 10532690 - --
Lificiguat 304.1212 2.4203 M+Na 5712 - --
3-Methyl-l-tyrosine 195.0895 8.8779 2M+H 159657 C20800 --
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 526.3658 7.7833 M+Na+CF3COOH 131752030 - --
11-Keto-beta-boswellic acid 470.3396 8.924 M+CH3CN+Na 9847548 - --
2-Benzylmalic acid 224.0685 4.7566 2M+Na 152197 - --
Benzyl Violet 4B 733.2256 8.1201 M+H 5284479 - --
Ac-DEVD-CHO 502.1911 4.9433 M+K+HCOOH 644345 - --
3,5-Dimethoxycinnamic acid 208.0736 4.8152 M+H-H2O 5324677 - --
Citbismine C 684.2319 7.7218 M+K+NaCOOH 85149847 - --
His-Phe 302.1379 6.5233 M+Na+HCOOH 152198 - --
N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine 424.2375 5.5868 M+H 5519 - --
Madecassol 958.5137 8.6906 M+H-H2O 11954171 - --
(2S,3R,4S,5S,6R)-2-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 842.2575 5.8096 M+Na+K-H 10010748 - --
Drofenine 317.2355 1.3854 M-2H+3K 3166 - --
Annohexocin 628.455 10.916 M+H-H2O 10054746 - --
Methomyl 162.0463 4.6022 2M+H 5353758 C11196 --
Muricatocin B 612.4601 0.3238 M+H-H2O 133072 - --
Diosgenin,dehydro 396.3028 11.0848 M+K 337494 - --
3-Ketocarbofuran 235.0845 1.7245 M-2H+3K 27999 - --
Demethoxykanugin 326.079 4.385 M+H 10381709 - --
Phenyl piperidine-1-carboxylate 205.1103 5.7782 M+K+NH3 283449 - --
[2-(6-Amino-9H-purin-9-YL)-1-methylethoxy]methyl-triphosphate 447.011 1.6854 M+H 5481180 - --
Phorbol 12-myristate 13-acetate 616.3975 10.0298 M+Na 27924 C05151 --
Azaperone 327.1747 3.1699 M+H 15443 C73189 --
Mecoprop-P 214.0397 8.0442 M+CH3CN+Na 185588 C18608 --
L-erythrulose 1-phosphate 200.0086 7.2568 M+Na+HCOOH 5459897 C03394 --
Trans-Zeatin 219.112 2.4437 M+H-H2O 449093 C00371 ko00908,ko01100,ko01110,ko04075
Vilazodone 441.2165 2.1008 M+Na 6918314 - --
TFPI hydrochloride 284.0362 0.9577 2M+H 2733516 - --
Teriflunomide 270.0616 5.1142 M+Na+HCOOH 54684141 - --
4,5-Bisphenol-o-quinone 242.0943 6.7693 M+HCOO+2H 656690 C13628 --
1-((2S,3R,4S,5S)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione 260.0808 3.8049 M+Na 73115 - --
Ezetimibe 409.149 7.0306 M-H+2Na 150311 - --
P-Hydroxyatorvastatin lactone 556.2374 11.4253 M+H-C3H2O3 9937602 - --
Gestrinone 308.1776 2.7218 M+H-H2O 27812 - --
14h-Anthra[2,1,9-mna]thioxanthen-14-one 336.0609 1.4237 M+K 85358 - --
4-(Benzhydryloxy)-1-[3-(1H-tetraazol-5-YL)propyl]piperidine 377.2216 4.1725 M+K 6540277 - --
2',3'-DI-O-Acetyl-5'-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine 443.1704 1.2639 M+H 46243729 - --
Allopurinol riboside 268.0808 4.3864 2M+H 135407110 - --
7-Methoxyisoflavone 252.0786 2.4909 2M+NH4 638006 - --
1,2-Dehydroreticuline 328.1549 6.3983 M+H-C5H8O4 440930 C06167 ko00950,ko01100,ko01110
Amentoflavone 538.09 9.7823 M+H 5281600 C10018 --
Aflatoxin-M1-8,9-epoxide 344.0532 3.3705 M+H 53297448 C19594 --
4-Chlorocinnamic acid 182.0135 2.3971 M+H-COCH2 637797 - --
4-Cyanoindole 142.0531 2.6306 M+K 3817602 - --
7-Hydroxycoumarinyl-gamma-linolenate 422.2457 3.7213 M-2H+3K 91746434 - --
7-Hydroxycoumarinyl Arachidonate 448.2614 2.7369 M-2H+3K 35025479 - --
Etalocib 544.2261 9.5194 M+H-H2O 177941 - --
Cromolyn 468.0693 2.8299 M+NH4 2882 C06928 --
Methoxyfenozide 368.21 2.1953 M-H+2K 105010 C18525 | C73059 --
Silodosin 495.2345 4.3864 M+K 5312125 - --
Phenylalanylserine 252.111 1.7954 M+NH4 193508 - --
BW 723C86 hydrochloride 322.0907 6.7235 2M+Na 5311036 - --
N-(3-(Trifluoromethyl)phenyl)-N'-(2-hydroxy-5-chlorophenyl)urea 330.0383 3.2931 M+K+HCOOH 133058 - --
Sambutoxin 453.2879 7.5688 M+Na 129008908 - --
alpha-D-mannose 1-phosphate 260.0297 0.711 M-H+2K 439279 C00636 ko00051,ko00520,ko01100,ko01110,ko01240,ko01250
cis-2-Hydroxypenta-2,4-dienoic acid 114.0317 2.5062 M+H-H2O 5280361 C00596 ko00360,ko01100
Stizolobic acid 227.043 6.3202 M+NH4 161158 C06047 ko00350
Benzo(1,2-b:4,5-b')dipyrrole-1(2H)-carboxamide, 3,5-dihydro-5-methyl-N-3-pyridinyl- 292.1324 7.7064 M+H-CH4 5163 - --
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 515.4702 10.1073 M+H 129711227 - --
(E,Z)-2-Amino-3,14-octadecadien-1-ol 281.2719 11.0694 M+H 6439505 - --
tert-Butyl 4-(bromomethyl)piperidine-1-carboxylate 277.0677 2.5062 M+2Na+K-H 15512811 - --
2,2'-Dithenyl sulfide 225.9945 2.0536 2M+2Na+K 54210762 - --
Vestitone 286.0841 5.6677 M+HCOO+2H 439310 C00786 ko00943,ko01100,ko01110
4-Amino-1-((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one 244.0808 11.2704 2M+H 91746185 - --
cis-2-Penten-1-ol 86.0732 9.0488 M+NH4 5364919 - --
14alpha-Hydroxypaxilline 451.2359 2.1495 M+Na 85141768 - --
Glucoliquiritin apioside 712.2215 4.726 M+K 74819335 - --
Desthiobiotin 214.1317 2.0058 M+HCOO+2H 643 C01909 ko00780,ko01100,ko01240
Arg-Asp 289.1386 1.943 M+Na 7009612 - --
Ibuprofen 206.1307 3.1389 M+H 3672 C01588 --
4-(alpha-(4-allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-N,N-diethylbenzamide 449.3042 2.2581 M+Na+CF3COOH 123924 - --
Pheophorbide a 592.2686 11.4737 M+H 253193 C18021 ko00860,ko01110
8-Hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one 298.0841 3.9425 M+HCOO+2H 6710639 - --
p-Hydroxyphenylacetic acid 152.0473 2.939 2M+Na 127 C00642 ko00350,ko00360,ko01100
L-Naspa 423.2386 2.2737 M+Na+HCOOH 6610239 - --
4-Hydroxy-4-(3-pyridyl)-butanoic acid 181.0739 2.3363 2M+2Na-H 438 C19579 --
1-Pentyl-2-methyl-3-(1-naphthoyl)indole 355.1936 0.9905 M-H+2K 10360860 - --
(2-Methyl-1-propyl-1H-indol-3-yl)-1-naphthalenylmethanone 327.1623 4.2175 M+H-H2O 4273754 - --
Chlorotoluron 212.0716 5.1298 M+K+HCOOH 27375 C18817 --
Ritonavir 720.3128 6.0875 M+Na 392622 C07240 --
Methscopolamine bromide 399.0871 1.3701 M+Na 5459110 - --
Parnate 133.0891 4.2478 2M+Na 19493 - --
1,2-Bis(4-hydroxyphenyl)-2-propanol 244.1099 4.6953 M+CH3CN+H 656691 - --
ZK118182 isopropyl ester 428.233 6.5233 M+2H-C6H8O6 53393974 - --
Tyramine 137.0841 1.2488 M+H 5610 C00483 ko00350,ko00950,ko01100,ko01110,ko01240
Capecitabine 359.1493 2.9692 M+HCOO+2H 60953 C12650 --
4-Fluoro-2-(methylthio)benzo[d]thiazole 198.9926 1.8974 2M+H 19391751 - --
Cocarboxylase 460.0138 2.3818 M+H+CF3COOH 9068 - --
Thioguanine 167.0266 0.9732 2M+Na 2723601 C07648 --
Cianidanol 290.079 2.9542 M+H 9064 C06562 ko00941,ko01110
5-Hydroxytryptophol 177.079 1.6621 M+H-H2O 9061 - --
D-Xylono-1,4-lactone 148.0372 8.1816 M+K 439799 C02753 ko00040,ko01100
Ethyl 2-(1-methylguanidino)acetate hydrochloride 195.0775 1.5232 M-2H+3K 25114309 - --
Dihydroactinidiolide 180.115 6.554 M+H 27209 - --
Desmethoxyyangonin 228.0786 5.052 M+H 5273621 C09925 --
Oxaziclomefone 375.0793 2.7829 2M+Na 15604135 C18571 --
Cyclocurcumin 368.126 4.9279 M+Na+HCOOH 69879809 - --
Diclofenac 295.0167 8.0594 M+H-2H2O 3033 C01690 --
Rutin 610.1534 3.6354 M+H 5280805 C05625 ko00944,ko01100,ko01110
Ginkgolide B 424.1369 4.1725 2M+2K-H 65243 C07602 --
CID 24721502 440.1319 2.2112 M+H 24721502 - --
Testosterone isocaproate 386.2821 9.9832 M+Na 231084 - --
Scytonemin 544.1423 9.7618 M+H 135473381 - --
3'-(2''-Galloylglucosyl)-phloroacetophenone 482.106 2.1008 M+HCOO+2H 131752869 - --
Isobiflorin 6''-gallate 506.106 4.5402 M+H 131752878 - --
Sophoricoside 432.1056 3.2312 2M+Na 5321398 - --
1'-Acetoxychavicol acetate 234.0892 2.2112 M+Na+HCOOH 119104 C10426 --
2,4,14-Eicosatrienoic acid isobutylamide 361.3345 6.0101 M+H 10338645 - --
alpha-Amino-beta-benzoylpropionic acid 193.0739 9.7978 M+HCOO+2H 412786 C03450 --
Sodium dodecyl sulfate 288.1371 8.152 M+Na 3423265 - --
2-Methylpropanal oxime 87.0684 2.1795 M+K 5324281 C20315 ko00460,ko01100,ko01110
Micromelin 288.0634 1.3778 2M+Na 73230 C09277 --
Retigabine 303.1383 2.1321 M+HCOO+2H 121892 - --
2-Methoxycinnamaldehyde 162.0681 3.4329 M+HCOO+2H 641298 - --
Adrenoyl ethanolamide 375.3137 10.3226 M+H 5282273 C13829 --
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] 844.3001 5.3314 M+Na+CF3COOH 73092584 - --
3-Methoxyphenol 124.0524 2.6306 M+H 9007 - --
p-Aminobenzoic acid 137.0477 2.0536 M+H 978 C00568 ko00790,ko01100,ko01240
Bifenazate 300.1474 10.8572 2M+Na 176879 C18589 --
Pefloxacin mesylate dihydrate 465.1581 6.2115 M+K 6917670 - --
Chrysosplenol D 360.0845 4.7413 M+HCOO+2H 5280699 C04552 --
Nafadotride 365.2103 4.6335 M+K 3408722 - --
CID 164484 549.1999 1.9584 M+Na 164484 - --
Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) 724.2215 3.5421 M-H+2Na 73092145 - --
Pentagalloylglucose 940.1182 2.0536 M+K 65238 C04576 ko00999
Cytochalasin B 479.2672 1.2488 M-H+2K 5311281 C19954 --
Ac-Tyr-Val-Ala-Asp-AMC 665.2697 3.2621 M+Na 11125214 - --
Carnitine C10:0 315.241 5.052 M-2H+3K 11953821 - --
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 416.1319 2.8299 M+H 12442950 - --
Hydroxyquinoline 145.0528 2.3363 M+H 1923 C19434 --
Nitrate 61.9878 1.081 M+H 943 C00244 ko00910,ko01100,ko02010
Methyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate 352.0858 3.5734 M+Na 4640350 - --
Dexamisole 204.0721 7.8294 M+Na+HCOOH 66374 - --
Pitavastatin hemicalcium 880.2848 8.8472 M+H-CO2 5282451 - --
Livalo 420.1611 7.1082 M-H+2K 24848419 - --
Azilsartan 456.1434 6.5078 M+Na 135415867 - --
Acrimarine J 595.2206 5.23 M+Na+CF3COOH 131752805 - --
Acrimarine I 565.2101 2.3818 M+H 102145465 - --
3,4-Dimethoxycinnamic acid 208.0736 2.5296 M+Na+HCOOH 717531 - --
Derrusnin 356.0896 4.726 M+HCOO+2H 1715307 - --
Aspalatone 288.0634 4.9512 M+H 197341 - --
Phytanic acid 312.3028 6.5078 M+Na+HCOOH 26840 C01607 --
Trovafloxacin 416.1096 5.0985 2M+2Na-H 62959 C07664 --
L-Proline 115.0633 1.1424 M+CH3CN+H 145742 C00148 ko00330,ko00332,ko00470,ko00970,ko01100,ko01110,ko01230,ko02010
Gambierol 756.4449 10.9452 M+H 6442244 - --
Cyclo(L-Leu-L-Pip-L-Aoe-D-Phe) 568.3261 4.4174 M+H 101679622 - --
Coproporphyrin III 654.269 6.8376 M+H 114935 C05770 ko00860,ko01100,ko01110,ko01240
Leu-Asn 245.1376 3.386 M+CH3CN+Na 7016078 - --
Tauroursodeoxycholic acid 499.2968 9.9677 M+Na 9848818 - --
8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]hydrazide 457.0863 7.0074 M+K+HCOOH 9933831 - --
Guanosine-5'-diphosphate 443.0243 1.0657 M+HCOO+2H 135398619 C00035 ko00230,ko01100,ko01232,ko04144
Xanthosine 284.0757 1.756 M+H 64959 C01762 ko00230,ko00232,ko01100,ko01110,ko01232,ko02010
Fluphenazine hydrochloride 509.1282 6.7082 M+H-CH2 67356 C72785 --
Flavin mononucleotide 456.1046 5.161 M+H-H2O 643976 C00061 ko00190,ko00740,ko01100,ko01110,ko01240
5-Fluoro-2-hydrazinylpyridine 127.0546 5.2989 M+H 19916786 - --
Asn-Val 231.1219 10.6315 M+K 7019993 - --
Pipereicosalidine 373.3345 7.6911 M+H 101634668 - --
Tegaserod 301.1903 2.3971 M+H 135409453 - --
Aminopentol 405.3454 6.041 M+Na 21119850 C19805 --
Tritoqualine 500.2159 3.7124 M+Na 72145 - --
2'-Hydroxy-5'-methylacetophenone 150.0681 6.5387 M+Na 15068 - --
Succinic acid-2,2,3,3-d4 118.0266 1.4007 2M+Na 12998487 - --
Val-Met 248.1195 5.1142 M-2H+3Na 292427 - --
Telmisartan 514.2369 6.3202 M+H 65999 C07710 --
Olmesartan 446.2066 3.9884 M+CH3CN+Na 158781 - --
Paliperidone 426.2067 2.5369 M+K+HCOOH 115237 - --
Hematoporphyrin 598.2791 9.4564 M+H 11103 - --
Pixantrone 325.1539 2.6306 3M+2H 134019 - --
Gentian violet cation 372.244 6.7693 M+ 3468 - --
Desmethylescitalopram 310.1481 10.7729 M+H 11255350 - --
Sulfapyridine 249.0572 3.4172 M+CH3CN+Na 5336 - --
Anileridine 352.2151 3.4486 M-2H+3Na 8944 D02941 --
Trihexyphenidyl 301.2406 7.0306 M+H-H2O 5572 C07171 --
5-Propyl-2h-tetrazole 112.0749 2.0851 3M+Na 223441 - --
N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea 266.1168 5.0985 M+H 126769 - --
(2r,3s)-3-Phenylisoserine ethyl ester 209.1052 3.6661 M+H 10878392 - --
Artomunoxanthentrione epoxide 462.1315 6.5078 M+Na 131752846 - --
N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide 456.2373 2.908 M+K+CF3COOH 3035404 - --
2-Amino-2-deoxymannose 179.0794 1.4007 M+Na+HCOOH 123961 - --
3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 428.1835 4.7566 M+CH3CN+Na 56776263 - --
Gomphrenin II 696.1803 0.82 M+Na 131752748 - --
protoveratrine A 793.4249 5.3143 M+H 8931 - --
Sodium cyanide 48.9928 0.6057 M+NH4 - C18673 --
Ilomastat 388.2111 3.4952 M+Na 132519 - --
Domoic acid 311.1369 3.6661 M+H-H2O 5282253 - --
buddlenoid A 594.1373 3.2776 M+Na 5315462 - --
2,2-Bis(4-hydroxyphenyl)-1-propanol 244.1099 6.041 M+HCOO+2H 656692 - --
Narirutin 580.1792 7.9039 M+H 442431 C09793 --
Asperuloside 414.1162 2.752 M+Na 84298 C09769 ko00902,ko01110
Flufenacet 363.0665 5.2836 M+Na+HCOOH 86429 C18731 --
4-Ethynylaniline 117.0578 0.9424 M+HCOO+2H 3760025 - --
Kenpaullone 326.0055 4.4946 M+H 3820 - --
9-Dihydro-13-acetylbaccatin III 630.2676 7.1702 M+Na 3083352 - --
Sweroside 358.1264 9.582 M+Na+HCOOH 161036 C17071 --
2-Hydroxypyridine 95.0371 1.5385 M+H 8871 C02502 --
4-Hydroxybenzeneacetonitrile 133.0528 3.8965 2M+H 26548 C03766 --
Caffeic aldehyde 164.0473 2.908 M+Na+HCOOH 5281871 - --
Dronedarone 556.2971 9.628 M+H 208898 D02537 --
Benzeneacetic acid, alpha-(methoxyimino)-2-[[[(E)-[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester, (alphaE)- 408.1297 6.531 M+Na+HCOOH 11664966 C18562 --
Barbaloin 418.1264 5.207 M+HCOO+2H 12305761 - --
Disogluside 576.3662 7.2787 M+K+HCOOH 11827970 C20709 --
2-Thiouracil 128.0044 0.6057 M+H-H2O 1269845 C19304 --
Malonic acid 104.011 1.3956 M+H-H2O 867 C04025 --
Dodecamethylpentasiloxane 384.146 4.8424 M+Na+NH3 8853 - --
Glycolaldehyde 60.0211 0.477 M+H 756 C00266 ko00040,ko00630,ko00750,ko00790,ko01100
Ethanolamine 61.0528 1.5257 M-H+2Na 700 C00189 ko00564,ko01100
Methyl ricinoleate 312.2664 11.4021 3M+H+K 5354133 - --
Citronellyl butyrate 226.1933 0.4464 M+Na 8835 - --
12-Hydroxyjasmonic acid 226.1205 9.378 2M+Na 5497122 C21385 | C21669 --
1,6-Dimethyl-4-isopropyltetralin 202.1722 5.2683 M+H 10224 - --
4-(tert-butyl)phenyl benzoate 254.1307 3.1699 M+K 221756 - --
S-Adenosylmethionine 399.1451 6.7082 M-H+2Na 16757548 - --
Amoxapine 313.0982 4.9744 2M+H 2170 - --
Gerrardine 325.0299 2.8925 M+K+NH3 442637 C10147 --
Orcein 500.1584 4.0039 M-H+2Na 72685 - --
Estragole 148.0888 5.2989 M+Na 8815 C10452 ko00940,ko01110
Pramocaine 293.1991 1.9278 M+Na+HCOOH 4886 C07892 --
Leu-Enkephalin 555.2693 3.6508 M-H+2Na 461776 - --
(Z)-Metaflumizone 506.1177 4.3711 M+H 9827529 C18523 --
Diclocymet 312.0796 2.4281 3M+H 11527333 C18518 --
Pennigritrem 633.2857 4.7719 M+K+NH3 178547 - --
O-(Biotinylcarbazoylmethyl)hydroxylamine 331.1314 1.1424 M+H 83922 - --
Tiotropium bromide monohydrate 491.026 2.0536 M+H 11431811 - --
Methoxybenzene-sulfonamide 500.1537 8.9862 M+H 5312122 - --
Glucosyl passiflorate 696.4085 9.3469 M+H-H2O 92023814 - --
Furaltadone 324.107 4.4946 M+K+HCOOH 9553856 - --
Citronellyl phenylacetate 274.1933 7.5688 M+Na 8767 - --
4,4'-Thiodianiline 216.0721 7.7833 2M+K 8765 C19303 --
Judeol 418.1992 6.9375 M+Na+K-H 185438 - --
Colforsin daropate hydrochloride 545.2755 5.3905 M+H 444028 - --
Marmesin 246.0892 3.5107 M+HCOO+2H 334704 C09276 ko00999,ko01110
Theasapogenol B 490.3658 11.0386 M+H-H2O 185465 C08931 --
Spheroidenone 582.4437 10.2306 M+NH4 5366412 C15903 ko00906,ko01100,ko01110
Juvenile hormone I 294.2195 9.2375 M-H+2Na 11197171 C19613 --
Shikimic acid 174.0528 1.631 M+H-2H2O 8742 C00493 ko00400,ko00996,ko00999,ko01100,ko01110,ko01230,ko01240
Salicin 286.1053 4.6645 M+Na 439503 C01451 ko00010
(1-((1-Methylpiperidin-2-yl)methyl)-1H-indol-3-yl)(naphthalen-1-yl)methanone 382.2045 11.2549 M+H 9929889 - --
Picolinafen 376.0835 7.5402 M+CH3CN+H 3294375 - --
Hexanolamino PAF C-16 579.4264 5.8713 M+K 132080 - --
Hydroxyisocaproic acid 132.0786 3.4329 M+H-2H2O 83697 - --
7-Mercapto-4-methylcoumarin 192.0245 0.8507 2M+Na 4690818 - --
Pimecrolimus 809.4481 9.5508 M+H-2H2O 6509979 - --
Lidocaine 234.1732 3.0766 M+H 3676 C07073 --
4-Methyl-5-thiazoleethanol 143.0405 2.5216 M+NH4 1136 C04294 ko00730,ko01100,ko01240
Cyclosulfamuron 421.1056 1.631 M+H-C6H10O5 6451137 C18439 --
4'-Methylisoscutellarein 8-(2''-sulfoglucoside) 542.073 3.8356 M+H 74977917 - --
21-Deacetoxy 11-Oxodeflazacort 381.194 4.1572 M+Na 71315171 - --
21-Deacetyldeflazacort 399.2046 8.5507 M+Na 3081431 - --
SB-218078 393.1113 1.3701 M+H+CF3COOH 3387354 - --
Pro-Phe 262.1317 2.321 M+H 6351946 - --
L-Tyrosyl-L-serine 268.1059 1.6155 M-2H+3K 54564570 - --
Gabunine 690.3781 10.1537 M+H 11953929 C09195 --
15-keto Latanoprost 430.2719 11.4563 M+H-H2O 9867370 - --
Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside 757.2191 3.0766 M+H 443921 C12646 ko00942
Portulacaxanthin II 374.1114 6.5233 M+HCOO+2H 135438597 C08565 ko00965,ko01110
5,7,8-Trimethoxy-3-(4-methoxyphenyl)chromen-4-one 342.1103 4.8971 M+H 3279840 - --
Sarpogrelate hydrochloride 465.1918 2.2737 M+K+NaCOOH 444005 - --
Leonoside B 784.279 7.7987 M+K 6444021 - --
Tetrahydrofolic acid 445.171 2.4437 M+H 135444742 - --
Gancaonin Q 406.178 7.9369 M+Na+HCOOH 480802 - --
3,4-Dimethyl-1,2-cyclopentanedione 126.0681 2.4281 M+HCOO+2H 61633 - --
6''-O-Acetylglycitin 488.1319 5.4983 M-H+2Na 10228095 - --
Lamivudine 229.0521 2.5369 2M+NH4 60825 C07065 --
Piperenol A 384.1209 5.083 2M+K 14890277 - --
(2-Methoxy-benzoylamino)-acetic acid 209.0688 8.8779 M+HCOO+2H 791250 - --
Dicloxacillin sodium monohydrate 509.0191 3.8662 M+Na 23675786 - --
3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin 208.0736 6.5078 M+H-H2O 93040 C02381 --
Nicotinamide riboside 255.0981 1.6776 M-H+2K 439924 C03150 ko00760,ko01100
Phaseolin 322.1205 4.1267 M+H 91572 - --
8-Azaguanine 152.0447 2.5139 M+K+HCOOH 135403646 - --
Auranticin A 440.1471 10.3993 2M+Na 6439369 - --
Rimantadine 179.1674 9.0801 2M+K 5071 C07236 --
Fenoterol 303.1471 5.0427 M+K+CF3COOH 3343 - --
Polyoxyethylene sorbitan monooleate 430.3294 11.4563 M+H-H2O 3793749 - --
1-Hydroxy-3,7-dimethoxyxanthone 272.0685 4.8189 M-2H+3Na 5488808 - --
Hexylphosphane 652.1639 3.8965 M+Na 131752828 - --
1-(1,3-Benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid 249.0637 2.0377 3M+Na 10264057 - --
5,2',4',5'-Tetrahydroxy-3-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':7,8]flavone 454.1628 3.092 3M+2K 14630497 C02347 --
5,9:6,9-Diepoxy-4-megastigmene 208.1463 3.1533 M+H 73817713 - --
3'-Hydroxy-5'-(4-propylpiperazinyl)benzoxazinorifamycin 926.4313 7.9676 M+H+NH3 135433376 - --
Quercetin 3,4',7-triglucoside 788.2011 6.6928 M+Na+HCOOH 74978175 - --
Tyrphostin B42 294.1004 4.6179 2M+K 5328779 C72336 --
C22H30Ino4S 531.094 2.1795 M-H+2Na 5312147 - --
JWH 200 2'-naphthyl isomer 384.1838 1.2941 M+K+HCOOH 10362604 - --
Lactacystin 376.1304 4.6645 M+K+HCOOH 6610292 - --
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid 717.2718 3.7434 M+H 16722111 C04489 --
Lyngbyatoxin C 453.2991 5.2359 M+K+CF3COOH 6441239 - --
Cyanidin 287.0556 3.2312 2M+H 128861 C05905 ko00941,ko00942,ko01100,ko01110
Peucedanin 258.0892 11.0076 M+Na 8616 C09283 --
Remifentanil 376.1998 1.8662 2M+K 60815 C08021 --
Lercanidipine hydrochloride 647.2762 2.3818 M+H+NH3 157917 - --
3,3',4',5,5',7-Hexahydroxyflavylium 303.0505 4.1725 M+ 128853 C05908 ko00941,ko00942,ko01110
Olanzapine 312.1409 2.8611 M+H 135398745 C07322 --
Neoeriocitrin 596.1741 3.2312 M+H 114627 C09805 --
6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one 206.0943 11.0076 M-H+2Na 12531626 - --
Hellicoside 656.1952 3.4952 M+Na 5281778 C10466 --
3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 726.2007 3.7896 M-2H+3Na 5465152 - --
Naptalam 291.0895 5.9946 M+H-2H2O 8594 C18869 --
6-O-Galloylglucose 332.0743 1.6776 M+H-2H2O 128839 - --
Lysyllysyllysine 402.2955 6.9685 M+H 72363 - --
Lys-Lys 274.2005 1.6621 M+Na+HCOOH 128837 - --
Famoxadone 374.1267 6.103 2M+Na 213032 - --
(6S)-2-Methyl-6-(2-hydroxy-4-methylphenyl)-2-hepten-4-one 232.1463 6.3983 M+H 11770338 - --
3-Chloro-2-hydroxypropyl methacrylate 178.0397 1.4926 M+K 114470 - --
[2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate 490.1111 5.0212 2M+H 14681458 - --
Trp-Leu 317.1739 2.5522 M+CH3CN+Na 6997510 - --
N-(N-Glycyl-3-phenyl-L-alanyl)-3-phenyl-L-alanine 369.1689 2.5369 M+Na+HCOOH 83153 - --
Oxybenzone 228.0786 4.6022 2M+K 4632 C14285 --
Dipropyl phthalate 250.1205 8.9707 M+Na 8559 - --
Pimpinellin 246.0528 4.7566 M+Na+HCOOH 4825 C09285 --
L-2-Hydroxyglutaric acid 148.0372 1.6931 M+Na 439939 C03196 ko00310,ko01100
Benzyl beta-primeveroside 402.1526 2.8142 3M+H+Na 131248 - --
(+)-Aschantin 400.1522 3.2312 M+H 122643 C17845 --
1-(4-Chlorophenyl)-4-oxo-5-propoxy-cinnoline-3-carboxylic acid 358.072 3.2621 M+H-H2O 443038 C10969 --
Cannabisin A 594.2002 2.5677 M+K+CF3COOH 15086398 C17905 --
1-(2-(3-(4-Methoxyphenyl)propoxy)-4-methoxyphenylethyl)-1H-imidazole hydrochloride 402.171 4.8189 M+CH3CN+H 104955 - --
Batimastat 477.1756 1.9126 M+H-H2O 5362422 - --
N-acetylsphinganine 343.3086 10.1999 M+Na 6610273 - --
3,4-Dihydroxymandelaldehyde 168.0423 2.3666 M+NH4 151725 C05577 ko00350,ko01100
5-Aminopentanamide 116.095 3.0459 M+Na+HCOOH 439358 C00990 ko00310,ko01100
Leucylleucine methyl ester 258.1943 2.5834 M+3Na-H 7016877 - --
a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose 458.1636 7.4324 M+Na 14582632 - --
2'-Adenylic acid 347.0631 3.2312 2M+H 94136 C00946 --
Phenylethyl primeveroside 416.1682 3.355 M+Na 14704521 - --
(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate 356.2927 8.6437 M+CH3CN+Na 12178130 - --
Aripiprazole 447.148 2.227 M+K 60795 C12564 --
Ac-Ser-Gln-Asn-Tyr 552.218 3.9578 M+H-C6H10O5 92043241 - --
Isoangustone A 422.1729 4.7106 M+K 21591148 - --
1,17-Diamino-4,9,13-triazaheptadecane 273.2892 5.9791 M+HCOO+2H 10265329 - --
Phe-Cys 268.0882 1.5537 M+Na 10355684 - --
Sulfan Blue 566.1521 8.7848 M+H 8507 - --
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 398.1161 9.2845 M+H-H2O 1151711 - --
Carfentrazone-ethyl 411.0364 0.9732 M+Na+HCOOH 86222 - --
N,-N-diacetyl-O-methylhydroxylamine 131.0582 2.3971 M+Na 538412 - --
Cinalukast 412.1821 2.1008 M+H 6436135 - --
Nagaba 389.293 9.7202 M+H 16759310 - --
Arvanil 439.3086 6.7752 M+H-2H2O 6449767 - --
Sequinavir 670.3843 3.5107 M+H 60787 - --
Radicicol 364.0714 3.1406 2M+H 6323491 - --
trans-Hydroxyglimepiride 506.2199 8.5507 M+H 130939 - --
Schizotenuin F 552.1268 5.1142 M+H 10347565 - --
N-(2-(4-Bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide 447.0441 3.0612 M+H-2H2O 449241 - --
Sulfamerazine 264.0681 1.4007 2M+H 5325 - --
Sulfabenzamide 276.0569 3.3241 M+Na 5319 C72147 --
Sulfisoxazole 267.0678 8.0442 2M+H 5344 C07318 --
Hydroxyurea 76.0273 1.1576 M+HCOO+2H 3657 C07044 ko01100,ko01110
N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone 351.241 9.9987 M+H 91886142 - --
2-O-(3-Hydroxy-3-methylglutaryl)fasciculol A 620.4288 9.1745 M+ 196810 - --
Fasciculic acid B 636.4237 10.6942 M+Na 14506482 - --
Ethoxysulfuron 398.0896 2.1321 M+CH3CN+Na 3623881 C18440 --
Oolonghomobisflavan A 928.1698 2.5834 M+Na 14520989 - --
3-O-Galloylepiafzelechin-(4beta->6)-epigallocatechin-3-O-gallate 882.1643 3.6969 M+H 14521010 - --
9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-, methyl ester, (9S,10R,12R)- 495.1794 1.6155 M+H 108152 - --
3-Isopropylmalic acid 176.0685 2.1479 M+Na+HCOOH 5462261 C04411 ko00290,ko01100,ko01110,ko01210,ko01230
Tyrphostin A51 268.0596 4.9433 2M+H 5328807 - --
Paromomycin sulfate 713.2637 3.8965 M+H-C3H2O3 441375 - --
penitrem A 633.2857 5.5253 M+H-H2O 6610243 C20070 --
Prephenic acid 226.0477 2.8299 M+HCOO+2H 1028 C00254 ko00400,ko00996,ko00999,ko01100,ko01110,ko01230,ko01240
Griseofulvin 352.0714 2.1008 M+H 441140 C06686 --
(-)-Epicatechin gallate 442.09 3.8813 M+H 107905 - --
9-OxoOTrE 292.2038 6.414 M+H-H2O 11380794 - --
Capsicoside C3 870.4613 9.1233 M+H-H2O 14408723 - --
Bispyribac 430.1125 2.8295 M+CH3CN+H 443031 - --
bisindolylmaleimide IX 457.1572 2.5834 M+H 5083 - --
Asiaticoside B 974.5086 7.1237 M+H-H2O 91618002 - --
Narceinone 459.1529 3.0612 M+H+HCOOH 14355673 - --
Primidone 218.1055 1.3854 M+K+HCOOH 4909 C07371 --
N-hexanoylsphingosine 397.3556 8.6592 M+H-H2O 5702613 - --
(2S)-2-Isopropyl-3-oxosuccinate 174.0528 2.227 M+Na 5462259 C04236 ko00290,ko01100,ko01110,ko01210
Retusin 358.1053 3.1075 2M+K 5352005 - --
trans-Coumaryl acetate 192.0786 7.4284 M+H-2H2O 14320459 C20465 ko00940,ko01110
1-Caffeoylquinic acid 354.0951 2.321 M+H-H2O 10155076 - --
Neocomplanoside 504.1268 5.4367 M+K 5487254 - --
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 374.1339 9.5664 M+K 78302078 - --
Cefepime hydrochloride 570.0889 6.3513 M+Na 9571075 - --
Azelaic acid 188.1049 5.7306 M+ 2266 C08261 --
Glyceryl monostearate 358.3083 8.2123 M+H 24699 - --
Diethyl succinate 174.0892 4.3108 M+K+HCOOH 31249 - --
Alosetron hydrochloride 330.1247 4.9126 M+K+CF3COOH 60758 - --
(+/-)5,6-EET Methyl Ester 334.2508 0.3238 M+H 13075008 - --
Ibutilide 384.2447 7.7371 M+H-H2O 60753 C07753 --
(2R,3R)-3,4',7-Trihydroxyflavanone 272.0685 4.9279 M+HCOO+2H 3512634 - --
Mangicrocin 894.2946 4.9744 M+K 131751516 - --
Temoporfin 680.2424 7.3675 M+Na 60751 - --
1-(4-Methoxyphenyl)-2-propanone 164.0837 3.6046 M+HCOO+2H 31231 - --
Phenyl acetate 136.0524 3.3086 M+H 31229 C15583 --
1,2-Diphenylhydrazine 184.1 7.5535 M+H 31222 - --
Zingerone 194.0943 6.5387 M+Na+HCOOH 31211 C17497 --
Simazine 201.0781 3.5421 M+H 5216 - --
4-Isopropylbenzaldehyde 148.0888 6.8148 2M+NH4 326 C06577 ko01100
4(5)-EpDPE methyl ester 358.2508 8.4581 M+HCOO+2H 14428012 - --
Cyprodinil 225.1266 9.0801 M+CH3CN+H 86367 C10914 --
5-Bromo-2-isopropoxypyrimidine 215.9898 0.5711 M+Na 14242656 - --
Methyl jasmonate 224.1412 8.7221 2M+H 5281929 - --
N-Acetylserotonin 218.1055 5.207 M+Na 903 C00978 ko00380,ko01100,ko01110
Malathion 330.0361 2.5067 M+CH3CN+H 4004 C07497 --
Vanillin 152.0473 3.9731 M-2H+3Na 1183 C00755 ko00996,ko01100,ko01110
Ethyl vanillin 166.063 4.4019 M+Na 8467 - --
(25S)-25,27-Dihydrophysalin A 528.1995 8.5506 M+H 495589 - --
Clopidogrel bisulfate 419.0264 1.6466 M+K 115366 - --
Ac-Ser-Asp-Lys-Pro 487.2278 2.5834 M+K 65938 - --
Donepezil 379.2147 4.2326 M+H-2H2O 3152 - --
Vitamin K 450.3498 10.338 M+NH4 5280483 C02059 ko00130,ko01100,ko01110,ko01240
2-Hydroxy-4-(methylthio)butyric acid 150.0351 1.1424 M+H-H2O 11427 - --
Purine 120.0436 1.3854 M+K+HCOOH 1044 C15587 --
Piperonyl sulfoxide 324.1759 9.8131 2M+Na 8442 C19147 --
Piperonal 150.0317 4.4793 M+K+HCOOH 8438 C10812 --
Benzyl benzoate 212.0837 7.1547 M+Na+HCOOH 2345 C12537 --
Ethylparaben 166.063 2.7518 M+Na+HCOOH 8434 - --
Lauroyl diethanolamide 287.246 5.9171 M+H 8430 - --
Scoparone 206.0579 3.1852 M+H 8417 C09311 ko00999
Sulfuretin 270.0528 4.2025 M+HCOO+2H 5281295 C08730 --
6-Hydroxydopamine 169.0739 1.6466 M+HCOO+2H 4624 - --
Sertraline carbamoyl glucuronide 525.0957 8.5507 M+H+CF3COOH 71752187 - --
Vanillylamine 153.079 1.8699 2M+K 70966 C16666 ko00996,ko01100,ko01110
Gentisate aldehyde 138.0317 4.3711 M+H 70949 C05585 ko00350,ko01100
4'-Chlorobiphenyl-2,3-diol 220.0291 7.4174 M+NH4 441091 C06586 ko01100
2-Acetylfuran 110.0368 1.6776 M+H-2H2O 14505 - --
5-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one 566.1636 4.8483 M-H+2Na 131752379 - --
Isoquinoline 129.0578 1.9899 2M+NH4 8405 C06323 --
Benzophenone 182.0732 3.6046 2M+Na 3102 C06354 --
S-Methyl-L-cysteine 135.0354 1.5232 M+ 24417 - --
Arcyriaflavin a 325.0851 9.875 M+H 5327723 - --
Licoricesaponin G2 838.3987 3.2931 M+H-H2O 14891565 - --
Maltol 126.0317 2.1008 2M+H 8369 C11918 ko00523,ko01110
Benzyl salicylate 228.0786 11.0076 M+H 8363 - --
Acetaminosalol 271.0845 8.7378 M+H 1984 - --
Phenyl salicylate 214.063 3.2006 M+HCOO+2H 8361 C14163 --
Guanosine 283.0917 1.5232 M+H 135398635 C00387 ko00230,ko01100,ko01232,ko02010
Thiazopyr 396.0931 4.9744 2M+H 91776 - --
1-[5-Ethyl-2-hydroxy-4-[[6-methyl-6-(1H-tetrazol-5-YL)heptyl]oxy]phenyl]ethanone 360.2161 10.5376 M+H-2H2O 122023 - --
Somniferine 608.2523 1.2639 M+K 14106343 - --
O-Methylsomniferine 622.2679 10.3073 M+H 14106345 - --
Isoleucylcysteine 234.1038 1.4007 M+K 3082857 - --
Fluthiacet-methyl 403.0227 0.9577 M-H+2Na 93542 - --
(2S)-N-(5-aminopentyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide 373.2114 3.0612 M+H 189481 C20097 --
PAz-PC 665.4268 10.6158 M+H 46907870 - --
Trifluoperazine 407.1643 10.5376 M+H 5566 C07168 --
Bis(2-ethylhexyl) phthalate 390.277 9.6126 M+H 8343 C03690 --
Quercetin 302.0427 3.8662 M+Na 5280343 C00389 ko00941,ko00944,ko01100,ko01110
3,4-Dimethyl-5-propyl-2-furantridecanoic acid 350.2821 8.9396 M+H 71374382 - --
Thioetheramide PC 735.5839 11.0541 M-2H+3Na 10259407 C04873 --
Finasteride 2-(2-Methylpropanol)amide 388.2726 6.6315 M+Na 15230776 - --
Aklaviketone 410.1002 5.1917 M+H 443827 - --
Aflatoxin B1 312.0634 2.2581 M+H 186907 C06800 ko00254,ko01100,ko01110
Edrophonium 166.1232 6.8758 3M+H+Na 3202 C06976 --
Retinal 284.214 11.1461 M+Na+HCOOH 638015 C00376 ko01100,ko01240
Rhodoxanthin 562.3811 10.0298 M+H 5281251 C08610 --
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 158.0691 3.3705 2M+K 67000 - --
Tetrafluoroethylene 99.9936 0.6057 M+H 8301 C19299 --
Dolasetron 324.1474 2.227 M+NH4 3033818 C71510 --
1,2-Dibenzoylbenzene 286.0994 1.7401 M+HCOO+2H 70875 - --
N2-(L-Phenylalanyl)-N1-(naphthalenyl)-L-arigninamide 446.243 8.9707 M+H 443301 - --
2'-Hydroxygenistein 286.0477 4.1115 M+H 5282074 C12134 ko00943
Luteolinidin 271.0606 3.6969 M+ 441701 C08652 --
9-Hydroxy-4-methoxypsoralen 9-glucoside 394.09 2.4437 M+H+HCOOH 14034001 - --
Haplosidine 595.1901 4.6335 M+H-COCH2 15599717 - --
Dofetilide 441.1392 7.8754 M+K+HCOOH 71329 C07751 --
MK 571(sodium salt) 536.0971 9.3002 M+H 16760569 - --
1,2-Diacylglycerol-LD-PE-pool 136.0736 2.7369 M+K 8285 - --
8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one 246.0892 4.8502 2M+Na 150888 - --
Epicatechin-(4beta->8)-epicatechin-(2beta->7,4beta->8)-catechin 864.1902 4.8345 M+H 10350652 - --
Canaliculatol 680.2046 2.7986 M+H 442696 C10249 --
Fenbuconazole 336.1142 2.2031 M+ 86138 C18461 --
N-(1,3-Dihydroxyoctadecan-2-YL)-6-[(7-nitro-2,1,3-benzoxadiazol-4-YL)amino]hexanamide 577.3839 10.8515 M+H-H2O 53393951 - --
Soyacerebroside I 713.5442 9.628 M+H-H2O 11104507 - --
Erythromycin 733.4612 10.6383 M+Na 12560 C01912 ko01100,ko01110
urolithin B 212.0473 4.8189 M+Na+HCOOH 5380406 - --
Cidofovir 279.062 4.4019 2M+H 60613 C06909 --
3-Dimethylallyl-4-hydroxybenzoic acid 206.0943 5.8096 M+Na+HCOOH 443852 - --
N-benzylideneaniline n-oxide 197.0841 6.953 M+K+HCOOH 70822 - --
3-Vinylcatechol 136.0524 8.9707 M+Na+HCOOH 441226 C07085 ko01100
Magnoloside A 624.2054 6.5233 M+Na+HCOOH 13963836 C17678 --
Rhein-8-glucoside calcium salt 484.0319 1.1347 M+Na+HCOOH 54676854 - --
Baclofen 213.0557 3.1852 M+CH3CN+Na 2284 - --
Isohomovanillic acid 182.0579 4.8189 2M+Na 160562 - --
Raltitrexed 458.126 9.0644 M+H 135400182 - --
Piperolactam A 265.0739 4.5402 2M+H 3081016 - --
2'-O-Methylisoliquiritigenin 270.0892 5.2683 M+HCOO+2H 5319688 C15531 --
2,4,5-Trihydroxytoluene 140.0473 4.3248 M+Na 70758 C18317 --
13-Docosenamide 337.3345 0.3389 M+H 5365371 - --
Oleic acid 282.2559 8.6127 M+H-2H2O 445639 C00712 ko00061,ko00073,ko01040
Methyl stearate 298.2872 0.4617 M+H 8201 - --
Triethylenetetramine 146.1531 7.2632 M+K 5565 C07166 --
Nicosulfuron 410.1009 2.9542 M+H 73281 - --
Hypotaurocyamine 151.0415 2.4126 2M+Na 11062553 C02419 --
Hexyl heptanoate 214.1933 5.8407 M+H 517970 - --
Farnesylacetone 262.2297 8.498 M+NH4 1711945 - --
Naltriben 415.1784 2.4126 M+Na+CF3COOH 5486827 C20166 --
Naltrindole 414.1943 10.6785 M+K+NaCOOH 5497186 C18128 --
Metformin hydrochloride 165.0781 1.8974 M+3H-CH3 14219 - --
S-(1,2-Dicarboxyethyl)glutathione 423.0948 3.0304 M+H 9802383 - --
5-{[2-(Morpholin-4-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine 246.0609 6.5233 M+H+HCOOH 16484110 - --
12,13-dihydroxyfumitremorgin C 411.1794 4.7419 M+K 10001648 C20605 ko01100,ko01110
Zileuton 236.0619 5.6677 2M+H 60490 - --
Guancydine 154.1218 2.654 3M+K 14211 - --
Lupeoside 720.4812 10.5163 M+H-C2H4 131752586 - --
1-O-Hexadecyl-2-O-methyl-rac-glycerol 330.3134 9.0174 M+CH3CN+Na 1380 - --
9(S)-HpOTrE 310.2144 5.5443 M+H-H2O 6450029 - --
Thiodiglycol 122.0402 3.8748 M+H 5447 - --
Diethanolamine 105.079 0.8049 M+H-2H2O 8113 C06772 ko00564
1,5-Pentanediol 104.0837 0.6482 M+K 8105 - --
MG(18:1/0:0/0:0) 356.2927 8.6124 M+H 5283468 - --
Pentoxazone 353.083 3.355 2M+Na 11714234 C18592 --
Glaucolide A 464.1682 3.386 M+Na 442248 C09463 --
Globotriose 504.169 11.0076 M+Na 871 C00420 --
Sparfloxacin 392.166 9.582 M+H 60464 C07662 ko02010
Zopolrestat 419.0551 2.0536 M+Na 1613 C01865 --
Laminin Fragment (929-933) 594.3126 7.4711 M+K 123977 - --
Heudelottin C 698.3666 7.6455 M+H 15559719 - --
Einecs 234-275-5 804.5024 11.3168 M+Na 5281900 - --
Macrocin 901.5035 7.9062 M+Na 5280369 C00744 ko01100,ko01110
(E)-Dimethomorph 387.1237 3.6814 2M+K 5889665 C18583 --
2-O-p-Coumaroyl-D-glucose 326.1002 2.1321 2M+NH4 14034264 - --
5,7-Dimethoxyflavone 282.0892 9.9832 M+ 88881 C10029 --
4-(Bis(benzo[d][1,3]dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylic-acid-4-nitrophenyl-ester 520.1482 10.6942 M+K 25021165 - --
Ganoderic acid Mi 544.3764 8.7613 M+H 131751712 - --
Ganoderic acid Mj 544.3764 9.7823 M+H 131751722 - --
6-Methyl-5-hepten-2-one 126.1045 4.1725 M+H-H2O 9862 C07287 --
Pyridine 79.0422 1.5385 M+H 1049 C00747 --
Methyl decanoate 186.162 6.8376 2M+NH4 8050 - --
Isopropyl tetradecanoate 270.2559 0.4617 M+H 8042 - --
Carnosifloside I 780.466 10.6942 M+H-H2O 11953915 C08790 --
CID 3034761 766.4503 9.7573 M+CH3CN+Na 3034761 - --
Pregnanetriol 336.2664 8.8932 M+H 101967 - --
Nicotinamide mononucleotide 334.0566 2.8925 2M+H 14180 C00455 ko00760,ko01100
Hydroxydihydrosterigmatocystin 342.074 7.8402 2M+Na 5489399 - --
Camellianin A 620.1741 2.9995 M-H+2Na 5487343 - --
Tachioside 302.1002 1.8821 M+K 11962143 - --
Mauritianin 740.2164 4.5866 M+K+HCOOH 5459192 - --
1-Butylamine 73.0891 1.1424 M-H+2Na 8007 - --
Dibutyl sebacate 314.2457 6.5078 M+Na+CF3COOH 7986 - --
Cys-Tyr 284.0831 4.4793 2M+Na 150879 - --
Lumichrome 242.0804 5.7782 M+K+HCOOH 5326566 C01727 ko00740
G418 Disulfate 692.2092 4.1287 M+Na+K-H 16218858 - --
Cytochalasin Ppho 511.2934 2.8925 M+H-COCH2 13892289 - --
Phenol 94.0419 1.1729 M+H 996 C15584 --
1,3,5-Trihydroxybenzene 126.0317 1.3956 M+H-H2O 359 C02183 --
1,3-Benzenediol 110.0368 2.1321 M+H 5054 C01751 --
m-Cresol 108.0575 3.4486 M+H 342 C01467 --
Methyl isobutyl ketone 100.0888 4.1267 2M+NH4 7909 C19263 --
3,4-Dihydroxyhydrocinnamic acid 182.0579 2.8768 M+Na+HCOOH 348154 C10447 ko00350
Acetylisoniazid 179.0695 8.9707 2M+Na 71602 C07585 --
Zafirlukast 575.209 5.3602 M+H-2H2O 5717 C07206 --
4-Hydroxycoumarin 162.0317 3.1708 M+H 54682930 C20414 --
Tebuconazole 307.1451 9.8595 M+NH4 86102 C18489 --
Imidazolepropionic acid 140.0586 3.4952 2M+K 70630 C20522 ko00340
Garcinone D 428.1835 11.0076 M-H+2Na 5495926 - --
Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] 740.1952 5.6061 M+K+HCOOH 6442954 - --
2-Aminoethyl dihydrogen phosphate 141.0191 0.6057 M+H-H2O 1015 C00346 ko00563,ko00564,ko00600,ko01100
3-Methyl-2-butenal 84.0575 2.5062 M+Na 61020 C15604 --
3-Methyl-1-butylamine 87.1048 1.7088 M+H 7894 C02640 --
Taurine 125.0147 0.6057 M+H 1123 C00245 ko00430,ko00920,ko01100,ko02010
Chloromethyl methyl ether 80.0029 0.866 M+H 7864 C19160 --
1,2-Dichloroethane 97.969 0.4006 M+H 11 C06752 ko01100
4-Bromo-alpha-((1H-purin-6-ylthio)methyl)benzenemethanol 351.9817 1.0887 M+H-C2H4 3065082 - --
Sofosbuvir 529.1625 4.8971 M+ 45375806 - --
Tamsulosin 408.1719 3.4573 M+H 129211 C07124 --
(2R,3R,6R)-2,3-dihydroxy-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid 436.3189 11.0153 3M+2K 22833587 - --
p-Cresol 108.0575 3.0612 M+Na+HCOOH 2879 C01468 ko01100
Oenanthic ether 158.1307 3.3086 M+HCOO+2H 7797 - --
cis-Citral 152.1201 1.3854 M+K+HCOOH 643779 C09847 ko01110
Citronellol 156.1514 4.8971 M+Na 8842 - --
12-Hydroxystearic acid 300.2664 9.628 M+H-2H2O 7789 - --
Hydroxytyrosol 154.063 2.0536 M+H-2H2O 82755 - --
Norbinaltorphimine 661.3152 10.8515 M+Na+HCOOH 5480230 C18130 --
Ethyl selenac 672.018 8.8779 M+Na 220802 C19421 --
Risedronic acid 283.0011 4.4793 M+H 5245 C08233 --
2,5-Dimethoxycinnamic acid 208.0736 3.3705 M+H-H2O 697594 - --
11beta,17alpha,21-Trihydroxypregnenolone 364.225 10.4031 M-2H+3K 11966170 C05489 --
Geranyl acetate 196.1463 6.0101 M+H-H2O 1549026 C09861 --
Diethyl malonate 160.0736 3.2006 M+K+HCOOH 7761 - --
Methylacetoacetic acid 116.0473 2.0218 M+CH3CN+H 7757 - --
Ascomycin 791.482 10.1616 M+H-H2O 5282071 - --
Tacrolimus 803.482 9.7667 M+H-H2O 445643 C01375 --
3-Hydroxybenzoate 137.0239 2.3971 M+CH3CN+Na 54675842 - --
ganoderol A 438.3498 8.3353 M+H 13934284 - --
Malvidin 331.0818 5.0675 M+HCOO+2H 159287 C08716 --
3-Dehydrocarnitine 159.0895 0.8049 M+H 6991982 C02636 --
Resmethrin 338.1882 7.4711 2M+NH4 5053 - --
Copalliferol B 680.2046 6.7845 M+H-H2O 442698 C10252 --
Famciclovir 321.1437 2.7674 M+Na 3324 - --
Rehmaionoside A 390.2254 6.4297 M+Na 10023290 C17450 --
Trospium chloride 427.1914 2.1479 M+Na+CF3COOH 5284631 - --
Carpropamid 333.0454 2.0218 M+K 153847 - --
Gln-His 283.1281 3.8965 2M+K 9814348 - --
Cinnamaldehyde 132.0575 2.8299 M+K 637511 C00903 ko00940,ko01100,ko01110
Octopamine 153.079 0.866 M+H-H2O 4581 - --
4-Methoxyphenylacetic acid 166.063 4.8345 M+H-H2O 7690 - --
Ceftiofur hydrochloride 559.0057 3.3705 M+H 9937686 - --
Tetrazepam 288.1029 6.3202 M+H 25215 - --
1-(2-(4-Morpholinyl)ethyl)-3-(1-naphthoyl) indole 384.1838 4.8189 2M+K 10045570 - --
DL-|A-Hydroxybutyryl coenzyme A lithium salt 860.168 3.7124 M+H-COCH2 6419756 - --
1,4-Dibenzylpiperazine 266.1783 3.7434 M+Na 200601 - --
2-Amino-3-(4-(4-hydroxyphenoxy)phenyl)propanoic acid 273.1001 3.2312 M+HCOO+2H 102544 - --
3-Chloro-1H-pyrazol-4-amine 117.0094 0.4006 M+Na 114020 - --
D-Lactic acid 90.0317 1.4007 M+Na+HCOOH 61503 C00256 ko00620,ko01100
2',3',5'-triacetyl-5-Azacytidine 370.1125 7.7526 2M+Na 24864108 - --
2-Phenylacetamide 135.0684 3.0149 2M+K 7680 C02505 ko00360,ko01100
N-Methylbenzylamine 121.0891 1.8974 M+H 7669 - --
Cinnamyl acetate 176.0837 7.4284 M+H-2H2O 5282110 - --
Methyl cinnamate 162.0681 7.3484 M+Na+HCOOH 637520 C06358 --
Tau-fluvalinate 502.1271 4.1418 M+HCOO+2H 91768 C14030 | C18790 --
(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid 523.2101 2.3971 M+K+HCOOH 127195 - --
3-Methylglutarylcarnitine 289.1525 3.7279 M+Na+HCOOH 128145 - --
Pantoprazole 383.0751 5.3602 M+HCOO+2H 4679 - --
D-fructofuranose 180.0634 1.4161 2M+K 439163 C00095 ko00051,ko00052,ko00500,ko01100,ko01110,ko02010
Jasplakinolide 710.251 2.321 M+H 9831636 C16883 --
Triacetin 218.079 5.207 M+HCOO+2H 5541 - --
3,4-DIHYDROXYPHENYLACETATE 168.0423 2.227 M+HCOO+2H 547 C01161 ko00350,ko01100
1-Phenylbiguanide 177.1014 1.7268 M+CH3CN+H 4780 - --
calyculin A 1008.5436 10.2919 M+H-H2O 5311365 - --
7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside 666.1796 4.4946 M+H-H2O 74977947 - --
Barpisoflavone A 300.0634 3.2159 M+H 9944143 - --
[(2R,6R)-6-[(7S,10S,12R,13R,17S)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate 640.4186 10.8828 M+H-H2O 181025 - --
Allyl methyl sulfide 88.0347 0.6057 M+H-2H2O 66282 - --
Isorengyoside 322.1628 4.2863 M+Na 10958239 - --
gamma-Glutamylglutamine 275.1117 1.5998 M+NH4 150914 C05283 --
alpha-D-Glucose 1,6-bisphosphate 339.9961 0.9888 2M+NH4 82400 C01231 ko00500,ko01100
Sudachiin C 666.1796 4.5099 M+H 131752543 - --
Minocycline 457.1849 3.2159 M+K+HCOOH 54675783 C07225 --
2-(4-chlorophenyl)-2,3-dihydro-1H-perimidine 280.0767 1.3879 M+H 255085 - --
Acrinathrin 541.1324 2.0371 M+NH4 6436606 C18408 --
4,4'-Dichlorodiphenylmethane 236.016 8.8779 M+CH3CN+H 7576 C06641 --
Levofloxacin 361.1438 1.9584 M+H 149096 C07660 --
1-(4-Pyridyl)piperazine 163.1109 6.3513 M+H 70517 - --
2-(2-Imino-1,3-thiazolidin-3-yl)-1-phenylethanol 222.0827 4.8345 M+Na 86660 - --
2-(1-Hydroxyethyl)thiamine diphosphate 469.0712 2.2112 M+NH4 440568 C05125 ko00010,ko00020,ko00620,ko01100
Sterigmatocystine 324.0634 6.7693 M+H 5284457 C00961 ko00254,ko01100,ko01110
2,3-Dihydroxy-2,3-dihydrobenzoic acid 156.0423 1.3244 2M+H 3 - --
2-Hexyl-4-acetoxytetrahydrofuran 214.1569 5.207 M+K+CF3COOH 61457 - --
3-Hydroxybenzaldehyde 122.0368 3.8813 M+H-H2O 101 C03067 --
Benzaldehyde 106.0419 1.8992 M+H 240 C00261 ko01100
Benzyl alcohol 108.0575 1.1881 M+H-H2O 244 C03485 --
Styrene 104.0626 4.68 M+H 7501 C19506 --
Ethylbenzene 106.0783 5.3143 M+Na 7500 C07111 ko01100
{[12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,5-dimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-2-yl]methoxy}sulfonic acid 742.1832 5.3585 M+H 131838956 - --
{5-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid 510.0468 3.4952 M+H 131833683 - --
{5-[(1E)-3-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid 584.1047 6.9685 M+NH4 131832074 - --
{5,7-dihydroxy-2-[3-hydroxy-10-(3-methoxyphenyl)-2-oxo-4-oxatricyclo[4.3.1.0(3),]decan-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid 548.0988 8.8735 M+H 131835047 - --
{4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid 538.0417 2.7993 M+H-CH2 85090363 - --
{4-[3-hydroxy-2-oxo-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-oxatricyclo[4.3.1.0(3),]decan-10-yl]-2-methoxyphenyl}oxidanesulfonic acid 564.0938 8.8317 M+H 131835043 - --
{4-[3-(3,5-dihydroxyphenyl)-4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid 968.2139 4.6335 M+H 131832131 - --
{3-[3-(2,4-dihydroxyphenyl)-2-hydroxy-3-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]propyl]phenyl}oxidanesulfonic acid 612.1301 2.5524 M+NH4 131838810 - --
{3,8,15-trihydroxy-16,17-dimethoxy-9-oxotricyclo[12.3.1.1(2),]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-7-yl}oxidanesulfonic acid 468.109 2.5834 M+K 131837555 - --
{3,5-dihydroxy-2-[hydroxy({2,3,4-trihydroxy-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-4-yl}oxidanesulfonic acid 546.0891 1.3956 M+CH3CN+H 131834620 - --
{3,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-4-yl}oxidanesulfonic acid 498.0468 3.7896 M+H 131833637 - --
{2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid 688.1309 4.2786 M+H 131833437 - --
{2-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-8-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid 704.1258 4.1572 M+H-H2O 131833323 - --
trans-zeatin-O-glucoside-7-N-glucoside 543.2177 4.5407 M+K+NaCOOH 25245008 - --
trans-Zeatin riboside diphosphate 511.0869 2.2659 M+H 24892783 - --
trans-Resveratrol 4'-O-glucuronide 404.1107 4.726 M+Na 5273284 - --
trans-Resveratrol 3-O-glucuronide 404.1107 4.2175 M+Na 5273285 - --
thio-Miltefosine 423.2936 5.2376 M+H - - --
sulfoacetyl-CoA 889.0826 2.0218 M+K+NH3 49859643 C19685 --
resveratrol (E)-dehydrodimer 11-O-beta-D-glucopyranoside 616.1945 3.4641 M+H-C5H8O4 10746383 - --
rac-N-Allyloxycarbonyl-cis-moxifloxacin acyl-beta-D-glucuronide allyl ester 701.2596 3.8965 M+H - - --
pyrazole 68.0374 2.0536 2M+K 1048 C00481 --
phenylglyoxylyl-CoA(4-) 895.105 8.4581 M+H 46173476 - --
perillyl-coenzyme A 915.204 7.4324 M+Na 9543218 - --
peonidin pentose 432.1056 3.3241 M+H - - --
pentalenolactone D 264.1362 9.9137 M+HCOO+2H 15127669 C20399 ko01100,ko01110
pelargonidin 3-O-beta-D-(p-coumaroyl)-sambubioside 709.1769 4.1418 M+K+NH3 102515242 - --
p-Phenetidine 137.0841 1.6621 M+HCOO+2H 9076 - --
p-Hydroxyphenylacetothiohydroximate 183.0354 0.7271 M+H+HCOOH 46173870 C17239 ko00966,ko01210
p-Cresol glucuronide 284.0896 6.5078 M+H-2H2O 154035 - --
p-Aminophenylacetyl Tuftsin 633.3598 6.0565 M+Na 349193240 - --
neopentalenolactone D 264.1362 8.6282 M+HCOO+2H 70679127 C20402 ko01110
methyl 4-(6-(4-(methoxycarbonylamino)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate 495.223 2.3363 M+Na+HCOOH 44219749 - --
methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 512.3866 7.3252 M+Na 15598285 - --
methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(acetyloxy)-15-[(3R,5S,7S,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,2,3,4,5,6,7,8,9,10-decahydro-3,7-methanoazacycloundecino[5,4-b]indol-3-ium-9-yl 812.436 3.8279 M+Na 129320449 - --
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoate 536.153 3.4641 M+Na+HCOOH 71720062 - --
malvidin-3-O-xyloside 463.124 10.4013 M+ - - --
magnesium;3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoic acid 616.2536 3.1075 M+H 46174055 C18152 ko00860,ko01110
luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] 638.1119 2.5677 M+K 5282153 C12632 ko00944
"kaempferol 3-O-(4""""-O-p-coumaroyl)-glucoside" 594.1373 4.5711 M-H+2K 90657184 - --
"kaempferol 3-O-(4"""",6""""-O-di-p-coumaroyl)-glucoside" 740.1741 4.7566 M+H-2H2O 90659016 - --
kaempferide 3-O-glucoside 462.1162 3.1075 M+H 90659152 - --
indole-3-glycol aldehyde 175.0633 2.321 M+HCOO+2H 439951 C03230 ko00380,ko01100
gamma-L-glutamyl-(S)-methyl-L-cysteine 263.0702 2.4909 2M+2K-H 91820011 - --
ethyl 6,7-dimethoxy-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate 278.1154 3.9118 M+H 223026 - --
epsilon-Caprolactone 114.0681 3.4641 2M+Na 10401 C01880 --
ent-Kaur-16-en-19-al 286.2297 11.4098 M+H-H2O 10062561 - --
ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate 730.1534 4.1287 M+H 12795889 - --
ent-Epiafzelechin(2a->7,4a->8)epiafzelechin 3-(4-hydroxybenzoic acid) 664.1581 8.8625 M+H 85245874 - --
ent-16-Kauren-19-ol 288.2453 8.3047 M+CH3CN+Na 529650 - --
dihydrochanoclavine-I aldehyde(1+) 257.1654 5.052 M+H+NH3 57339209 - --
delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3',5'-di-O-beta-glucoside 872.1859 3.4486 M+K 102515282 - --
dTDP-madurosamine 547.0968 5.1455 M+HCOO+2H 124037360 C21363 ko00523,ko01110
dTDP-L-dihydrostreptose 548.0808 6.7388 M+ 24892737 C03442 ko01100,ko01110,ko01250
dTDP-4-dehydro-beta-L-rhamnose 546.0652 2.3054 M-H+2Na 443211 C00688 ko00523,ko01100,ko01110,ko01250
dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose 515.107 0.9888 M-2H+3Na 46174039 C18033 ko00523,ko01100,ko01110,ko01250
dTDP-3-methyl-4-oxo-alpha-D-ribopyranose 546.0652 5.6367 M+CH3CN+H 124037359 C21362 ko00523,ko01110
dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-) 571.0968 3.4495 M+K 86289134 - --
cyclo[Gly-Leu-Gly-Phe-Tyr-Pro] 634.3115 5.3754 M+K 71608845 - --
cyclo[Gly-Ile-Val-Tyr-Phe-Pro] 676.3584 8.5662 M+Na 11239323 - --
cyclo[DL-Asu-DL-Phe-DL-xiIle-DL-Pip] 542.3104 5.483 M+K+NaCOOH 45359469 - --
cyclo[D-OLeu-N(Me)xiIle-D-OVal-N(Me)Val-D-OVal-N(Me)Val] 667.4408 9.0253 M+Na 23899996 - --
cyclo-Dopa-glucuronylglucoside 533.1381 6.6928 M+HCOO+2H 46173991 C17752 ko00965
cyanidin 3-O-rutinoside betaine 594.1585 5.4658 M+ 29232 - --
cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside] 581.1506 2.0851 M+H-2H2O 10312147 C20468 --
coenzyme F420-1 644.1367 2.7907 M+K+NH3 45480638 C19152 | C22198 --
cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate 316.0736 6.8912 M+HCOO+2H 9543346 C18272 --
cis-4,5-Dihydroxy-4,5-dihydropyrene 236.0837 8.8779 2M+K 9543280 C18249 --
cis-3,4-didehydroadipoyl-CoA semialdehyde 877.152 2.4594 M+K 24798714 C19683 --
cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene 192.0786 9.0331 M-H+2K 656878 C14104 --
cis,trans-5'-Hydroxythalidomide 274.059 4.0502 2M+H 9878646 - --
carmabin A 703.4309 9.378 M+Na 16757536 - --
bracteatin 6-O-beta-glucoside 464.0955 2.8299 2M+Na 23724746 - --
beta-Lapachone 242.0943 6.5553 M+H 3885 C10367 --
beta-D-glucosyl crocetin 490.2203 7.2942 M+H-2H2O 10368299 C19867 ko00999,ko01100,ko01110
beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate 422.0825 6.0886 M-H+2Na 46174043 C18050 --
beta-Alanyl-L-arginine 245.1488 9.6432 M+K 440637 C05340 ko00410,ko01100
benzyl 4-(1,3-dioxoisoindolin-2-yl)-2',2'-dimethyl-3',5-dioxo-2',3',4,5-tetrahydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indole]-1'(9a'H)-carboxylate 551.1693 3.4796 M+K - - --
alpha-ketoglutaryl-CoA 890.087 0.711 M+Na 90658447 - --
alpha-Methylene-gamma-butyrolactone 98.0368 9.6126 M+Na 68352 C20578 --
alpha-Ionone 192.1514 6.5695 M+H-H2O 5282108 C12286 --
alpha,beta-Dihydroxyethyl-ThDP 485.0661 7.4324 M+H 57484379 - --
[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate 685.1332 0.8507 M+H 25244237 - --
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate 557.056 2.0536 M+K+NaCOOH 25243947 - --
[Phe7] Dynorphin A (1-7),amide,porcine 857.4548 7.4474 M+Na+NaCOOH - - --
[Met5,Arg6] Enkephalin-Arg 885.4279 7.4549 M+Na - - --
[Glp6] Substance P (6-11) 723.3414 3.0304 M+H - - --
[Glp5,Sar9] Substance P (5-11) 865.4156 5.1298 M+K - - --
[DArg2] Dermorphin (1-4),amide 540.2809 2.1242 M+Na - - --
[8-(2-hydroxy-1-sulooxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-9-yl] (E)-2-methylbut-2-enoate 440.0777 3.7124 2M+H 131835397 - --
[7-methyl-3-(3,4,5-trihydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium 649.1769 5.311 M+ 11285205 - --
[7,8,8,12,13,21-hexahydroxy-19-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.1,(1)(1).0,.0(1),(1)]tricosa-4,10,12,14-tetraen-22-yl]oxidanesulfonic acid 578.0214 2.8299 M+H 131833041 - --
[6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate 526.2778 1.2488 M+K 13455457 - --
[5-[5,7-Dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-4-oxochromen-2-yl]-2-hydroxyphenyl] hydrogen sulate 656.1047 1.2336 M+Na 131833677 - --
[5-(Aminomethyl)furan-3-yl]methyl diphosphate 284.9803 0.743 M+K 91819953 - --
[5-(Aminomethyl)-3-furyl]methyl diphosphate 286.996 2.0536 M+Na 91819954 C21069 ko01100,ko01240
[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-(3-azaniumylbutanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate 849.1445 2.0218 M+H 25245204 - --
[5-(4-{8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid 898.1779 5.3905 M+Na 131838675 - --
[5-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid 514.0417 3.8662 M+H-CH4 131836774 - --
[5,12,13,14-tetrahydroxy-4-(hydroxymethyl)-9-oxo-11-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0,(1).0(1)(1),(1)]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,8-dioxatricyclo[8.4.0.0(2),]tetradeca-1(14),10,12-trien-6-yl]oxidanesulfonic acid 694.0112 8.5506 M+H 131835791 - --
[3-Hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 649.4319 10.555 M+H 11273762 - --
[3-(4-{5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-1-benzofuran-3-yl}-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-3-yl)phenyl]oxidanesulfonic acid 936.224 5.1002 M+H 131832244 - --
[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}oxan-2-yl)methyl]oxidanium 625.1557 3.644 M+H 131831653 - --
[3,5-dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulfonic acid 546.0891 3.2312 M+H 131834624 - --
[2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 2-methoxybenzoate 566.1424 5.6677 M+K 85261790 - --
[2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid 773.1626 2.7983 M+H 131838618 - --
[2-(5,7-dihydroxy-4-oxo-2-phenyl-4H-chromen-8-yl)-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid 466.057 5.6677 M+H 131833630 - --
[2,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-phenyl]-(2,4,6-trihydroxyphenyl)methanone 534.2981 2.5369 M+Na 6479442 - --
[1-(2,2-Dimethylpropyl)indol-3-yl]-naphthalen-2-ylmethanone 341.178 3.2466 M+H 91740912 - --
[(Z)-[3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate 492.0634 2.5216 M+H-C6H10O5 46173274 - --
[(Z)-2-[(16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl] hydrogen sulate 602.2332 7.1547 M+Na 131833890 - --
[(9R,10S,12S,13E,14R,16S,18R)-13-ethylidene-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate 352.1787 4.8267 M-2H+3Na 91820427 - --
[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate 572.2258 6.103 M+H-CO2 53389593 - --
[(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate 600.2723 8.1816 M+H-CH4 71694424 - --
[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 535.1452 3.5891 M+Na 44256986 - --
[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 491.119 4.5711 M+H 44256737 - --
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 696.2054 4.0039 M-H+2Na 101938904 - --
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-[(E)-prop-1-enyl]chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 538.1839 3.5107 M+2H-CH2 5317680 - --
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,3S,4S,5R,9S,10S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate 530.2727 7.0772 M+H 44179025 - --
[(2S)-2-azaniumyl-2-carboxyethyl] [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate 787.5363 10.8985 M+H-H2O 44825325 - --
[(2S)-2-Hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate 492.3298 9.5351 M+K 10413348 - --
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate 496.252 2.6306 M+H+NH3 75368767 - --
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate 502.1686 1.6854 M+K 6326023 - --
[(2R,3S,4S)-5-[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-2,3,4-trihydroxypentyl] phosphate 480.1158 10.5533 M+H 44123346 - --
[(2R,3S,4R,5S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-7,8-dihydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate 508.1471 11.0231 M+H 90657660 - --
[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-7,8-dihydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methyl phosphate 642.2051 6.7997 M+H 90658405 - --
[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate 504.1356 3.7742 M+Na+NaCOOH 25200795 - --
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-(3-hydroxy-5-oxohexanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate 891.1313 1.8192 M+Na 50986182 - --
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2Z,4R)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carbonyl] phosphate 608.0423 8.8317 M+Na 129320275 - --
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-but-3-enoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate 831.1101 2.8611 M+K 25201753 - --
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate 604.1428 3.4641 M+H+NH3 12096313 - --
[(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-methylbutanoate 660.2418 7.9676 M+K 5319030 - --
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] decanoate 452.2539 3.4962 M+K+HCOOH 124222394 - --
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(acetyloxymethyl)-7-hydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate 604.2367 7.4624 M+K 23900066 - --
[(1S,3R,5S,8R,9R,10R,13S)-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate 394.2355 2.0536 M+2K-H 5316401 - --
[(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate 807.3466 5.0212 M+ 44408087 - --
[(1R,2S,4R,8S,9R,11S,13R)-1,13-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate 368.1835 3.4486 M+H+NH3 636756 - --
[(1R,2R,3S,4R,6S)-2-[(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-[(1S)-1-amino-2-hydroxyethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4-yl]oxy-4-amino-3-hydroxy-6-(methylamino)cyclohexyl] dihydrogen phosphate 607.199 3.0612 M+H-H2O 56928125 C19850 --
[(1R,2R,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,9,11,12-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate 636.2782 2.4594 M+H-COCH2 5316469 - --
Zizybeoside II 594.216 7.7371 M+H-H2O 46173942 C17565 --
Zeaxanthin glucoside 730.4809 11.2781 M+3H-CH4 10963664 - --
Zaltoprofen 298.0664 3.2776 M+H 5720 - --
Zafirlukast metabolite M5 591.2039 5.1159 M+Na 71549171 - --
Xanthurenic acid 8-methyl ether 219.0532 5.4676 2M+Na 76230 C05830 ko00380
Wittifuran X 272.0685 4.6022 M+H 73336232 - --
Wasalexin B 294.0497 2.7829 3M+2Na 11380859 - --
Voriconazole N-Oxide 365.11 3.9578 2M+K 10044355 - --
Vitisifuran A 904.252 5.8407 M+H 131751625 - --
Vitexin 6''-(3-hydroxy-3-methylglutarate) 576.1479 4.0809 M+H-H2O 44257690 - --
Vitamin D2 3-glucuronide 572.3713 5.083 M+Na 6443809 - --
Vinorine 334.1681 5.0985 M-2H+3Na 91820597 - --
Verbascoside A 668.2316 4.0349 M+K+CF3COOH 15736674 - --
Vanillic acid-4-O-glucuronide 342.0951 2.2426 2M+NH4 124202104 - --
Valienone 7-phosphate(2-) 252.0035 2.4755 M+Na 25203322 - --
Valeryl-4-hydroxyvalsartan 451.222 4.0349 M+K 9911647 - --
Val-Val-Gln 344.206 4.9587 M+ 7014907 - --
Val-Tyr-Pro-Glu-Leu 619.3217 9.2125 M+H - - --
Val-Tyr-Lys-Val-Leu 620.3897 9.9987 M+CH3CN+Na - - --
Val-Tyr-His-Lys 545.2962 9.3158 M+H - - --
Val-Tyr-Gln-Lys 536.2958 8.4734 M+H - - --
Val-Tyr-Gln-His-Val 644.3282 10.8572 M+H - - --
Val-Thr-Pro-Gly-Gly 429.2223 11.2394 M+Na - - --
Val-Pro-Asp 329.1587 1.9278 M+H 145459021 - --
Val-Phe4Cl-OH 406.0932 4.726 M+K - - --
Val-Lys-Gly-His-Gly 496.2758 4.6179 M-H+2K - - --
Val-Lys-Arg 401.2751 3.1546 M+CH3CN+H 145458974 - --
Val-Leu-Lys 358.258 1.1424 M+H 10291913 - --
Val-Ile-Thr 331.2107 1.1576 M+K 145458958 - --
Val-Ile-Leu-Asp 458.274 3.3241 M+NH4 - - --
Val-His-Phe-Glu 530.2489 10.4454 M+H - - --
Val-His-His 391.1968 4.294 M+H 71351610 - --
Val-His-Glu-Lys-Ala 582.3126 9.4564 M+H - - --
Val-Gly-Asp-Ile-Val 501.2799 8.9396 M+H - - --
Val-Glu-Tyr-His-Gln 674.3024 8.9707 M+H - - --
Val-Glu-Ser-Lys 461.2486 6.2594 3M+2Na+2K-H - - --
Val-Gln-Ile-Asp 473.2486 4.5413 M+H - - --
Val-Cys-Ala-Asp-Met 537.1927 5.161 M+H - - --
Val-Asp-Pro-Val-Asn 542.27 9.1656 M+H - - --
Val-Asn-Tyr-Asp 509.2122 4.7413 M+H - - --
Val-Asn-His-Val-Thr 568.2969 8.3047 M+H - - --
Val-Arg-His-Arg 566.3401 2.0218 M+K - - --
Val-Ala-Phe-Asp 450.2114 9.3158 M+H - - --
Val-Ala-Gly-Val-Ala 415.2431 5.253 M+H - - --
Urolithin A 3,8-O-diglucuronide 580.1064 3.5107 M+Na 131753208 - --
Uridine-diphosphate-n-acetylgalactosamine 607.0816 2.5069 M+H-2H2O 23700 - --
Urdamycin F 862.3623 4.3093 M+K 443818 C12411 ko01110
Unii-6BK3X4K5SM 363.1958 3.4486 M+Na+NaCOOH 121488987 - --
UDP-N-acetyl-alpha-D-fucosamine 589.071 3.8813 M+H-C4H8 21581659 - --
UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine 791.2643 7.1547 M-2H+3Na 25201749 C06022 ko01100
UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid 619.0452 4.1733 M+K 52921684 C20395 ko00520,ko01100,ko01250
TyrMe-Trp-OH 503.1693 3.1006 M+H - - --
TyrMe-Ser-OH 404.122 7.8754 M+H - - --
TyrMe-HoPhe-OH 478.174 5.6677 M+H - - --
TyrMe-Asn-OH 431.1329 5.5596 M+K - - --
Tyr-Val-Ala-Glu 480.222 3.6354 M+H - - --
Tyr-Tyr-Asp 459.1642 5.161 M+HCOO+2H 9825433 - --
Tyr-Trp-Tyr 530.2165 3.9731 M-H+2K 145458792 - --
Tyr-Trp-Ser 454.1852 4.9744 M-H+2Na 145458790 - --
Tyr-Trp 367.1532 2.4281 M-H+2Na 7021831 - --
Tyr-Thr-Trp 468.2009 4.5556 M+H 145458778 - --
Tyr-Thr-Phe-Lys-Asn 671.3279 6.7082 M+ - - --
Tyr-Thr-Gln-Arg 566.2813 6.3383 M+H - - --
Tyr-Thr 282.1216 1.9741 M+Na+HCOOH 14522584 - --
Tyr-Ser-Lys-Glu-Ala 596.2806 7.4624 M+K - - --
Tyr-Ser-Asp 383.1329 6.6622 M+K+HCOOH 145458753 - --
Tyr-Pro-Tyr 441.19 2.6306 M+H 446125 - --
Tyr-Pro-Glu 407.1693 2.8925 M+H 101118237 - --
Tyr-Phe-Trp 514.2216 2.321 M-H+2Na 145458740 - --
Tyr-Phe-Asp-Arg 599.2704 5.5136 M+H - - --
Tyr-Phe 328.1423 1.2034 M+ 3421919 - --
Tyr-Met-Tyr 475.1777 3.8356 M+H 25169514 - --
Tyr-Met-His 449.1733 1.3193 M+H 145458721 - --
Tyr-Lys-Gly 366.1903 1.0963 M-2H+3K 145458703 - --
Tyr-Leu-Thr-Arg 551.3067 8.1662 M+H - - --
Tyr-Ile-Val 393.2264 1.1576 M+K+HCOOH 145458686 - --
Tyr-Ile 294.158 8.1049 M+K+HCOOH 7019109 - --
Tyr-His-Ser-Asp 520.1918 3.0304 M+H-C6H10O5 - - --
Tyr-His-Asp-Asp 548.1867 10.9192 M+H - - --
Tyr-His 318.1328 9.7978 2M+Na 7020180 - --
Tyr-Gly-Tyr 401.1587 3.6508 M+H 71358212 - --
Tyr-Gly-Ala 309.1325 4.0962 2M+K 129647846 - --
Tyr-Glu-Thr 411.1642 1.6155 M+K+HCOOH 145458641 - --
Tyr-Gln-Ile 422.2165 1.8505 M+ 145458621 - --
Tyr-Cys-Trp 470.1624 10.338 M+H 145458611 - --
Tyr-Cys-Cys 387.0923 4.9126 2M+NH4 56640654 - --
Tyr-Cys 284.0831 9.5194 M+K 18642383 - --
Tyr-Asn-Val-Lys 522.2802 7.8294 M+H - - --
Tyr-Arg-Leu 450.2591 10.0453 M+H 145458561 - --
Tyr-Arg-Gln-Arg 621.3347 4.294 M+Na - - --
Tyr-Ala-Lys 380.206 1.7088 M+NH4 11740506 - --
Tuliposide A 278.1002 1.6776 M+K 108011 C08561 --
Tuberculosinol 290.261 8.0897 M+HCOO+2H 24883452 C19963 --
Tryptophylvalyllysine 431.2533 3.8509 M+H 18231838 - --
Trp-Val-Thr-Tyr-Phe 714.3377 6.0101 M+H - - --
Trp-Val-Arg 459.2594 7.6911 M+H 11963125 - --
Trp-TyrMe-OH 503.1693 1.8974 M+Na - - --
Trp-Ser-Phe-Tyr-Leu 714.3377 6.414 M+H - - --
Trp-Ser-Ala 362.159 2.1953 M+H 145458480 - --
Trp-Met-Trp 521.2097 4.6645 M+H 71472322 - --
Trp-Met-His 472.1893 3.7279 M+H 145458446 - --
Trp-Leu-Lys-Ser-Asn 646.3439 8.3201 M+H - - --
Trp-Leu-Arg 473.2751 3.7279 M+H+NH3 10162440 - --
Trp-His 341.1488 3.2006 M+H 10154381 - --
Trp-Glu-Cys 436.1417 4.0194 M+H 145458355 - --
Trp-Gln 332.1485 4.4019 M-H+2Na 18218249 - --
Trp-Asp-Phe 466.1852 4.9279 M-2H+3Na 11976250 - --
Trp-Arg-Thr 461.2387 6.2892 M+H 145458282 - --
Trp-Arg-Met 491.2315 2.5993 M-H+2Na 145458279 - --
Tris(1,3-dichloro-2-propyl)phosphate 429.881 8.4888 M+H 26177 - --
Triflumizole 345.0856 7.8447 2M+K 91699 - --
Trandolaprilat 402.2155 2.1953 M+H 5464097 - --
Torvoside F 902.4875 10.0298 M+H-H2O 131753160 - --
Torososide B 932.2798 10.3073 M+2H 9988405 - --
Torin 2 432.1198 6.922 M+H 51358113 - --
Tiliacorine 576.2624 9.3158 M+K 442369 C09667 --
Tiglylcarnitine 243.1471 2.9692 M+K+HCOOH 22833596 - --
Thromboxane B2-d4 370.2355 9.0958 M+H-H2O 16061116 - --
Thr-Trp-Met 436.178 8.0057 M+H 145458226 - --
Thr-Thr-Gly-Leu-Ile 503.2955 8.6282 M+H - - --
Thr-Thr-Asp-Glu-Tyr 627.2388 1.8033 M+Na+NaCOOH - - --
Thr-Pro-Asp 331.138 4.8893 M+H 11990214 - --
Thr-Phe-Glu-Glu-Asp 639.2388 4.8189 M+ - - --
Thr-Met-Asp 365.1257 6.1185 M+H 145458145 - --
Thr-Ile-Val-Arg 487.3118 4.8982 M+H - - --
Thr-Ile-His 369.2012 1.1471 M+H 145458098 - --
Thr-His-Tyr-Arg 575.2816 7.7987 M+H-H2O - - --
Thr-His-Cys-Asn-Gln 601.2278 5.2989 M+CH3CN+H - - --
Thr-Glu-Phe-Asp 510.1962 6.103 3M+2H - - --
Thr-Glu-Leu 361.1849 3.7147 M+HCOO+2H 145458049 - --
Thr-Asp-Tyr 397.1485 4.0656 M+K 10340742 - --
Thr-Asp-Glu 363.1278 3.9425 M+H 91974580 - --
Thr-Ala-His 327.1543 2.5062 M+K 71728354 - --
Thr-Abu-OH 326.1114 3.2621 2M+NH4 - - --
Thiosulfate 113.9445 0.4006 M+CH3CN+H - C05529 --
Thiobencarb 257.0641 6.227 M+H 34192 C14428 --
Thiirane 60.0034 0.602 M+Na 9865 C19419 --
Thiamine(1+) aldehyde 263.0967 8.6749 M+Na 440815 C05856 ko00730,ko01100
Tetranactin 792.5024 5.2836 M+Na 441165 C06764 --
Tetrahydrofolyl-[Glu](2) 574.2136 2.321 M+HCOO+2H 135439316 - --
Tetraethylene glycol 194.1154 4.294 M+K+HCOOH 8200 - --
Tetracenomycin X 486.1162 5.207 M+Na 129395 C12380 ko01110
Testolic acid 320.1988 5.7782 M+H 439534 C01618 --
Terrestrin E 710.1788 3.9425 M+Na 101743854 - --
Termitomycamide E 399.3137 7.768 M+H 44222268 - --
Tenovin-6 454.2402 1.7638 M+H 24772043 - --
Tafluprost ethyl amide 437.2378 3.2776 M-2H+3Na 71587943 - --
Tabtoxinine beta-lactam 188.0797 7.4324 M+H-2H2O 115314 C20918 ko00261,ko01110
TRIPHENYL PHOSPHATE 326.0708 8.7848 M+H 8289 C14235 --
TRIETHYL PHOSPHATE 182.0708 5.3416 M+HCOO+2H 6535 - --
THOS Streptonigrin 545.191 2.3971 M+H 247673 - --
TG(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 868.6581 3.2466 M+3K-H 56936854 - --
Symplocosidin 304.0947 3.7589 M+H 11420256 - --
Sulindac sulfide 340.0933 7.2942 M+H-NH3 5352624 - --
Sulfoquinovisyldiacylglycerol 374.0519 1.6931 3M+Na+K 25244599 - --
Sulfluramid 526.9848 0.743 M+K 77797 C18766 --
Sulfinpyrazone sulfone 420.1144 6.7312 3M+H+Na 70676 - --
Stylopine 323.1158 2.8611 M+H-C3H2O3 6770 - --
Stipitaton-4-olate 206.993 0.6638 M+K 54746226 - --
Sterol 3-beta-D-glucoside 410.2668 5.9094 2M+Na 440070 C03641 --
Steroid O-sulfate 336.1395 10.3267 3M+H+Na 439761 C02590 --
Stellatate 369.2794 10.3801 M+Na 102515493 - --
Spinorphin 876.4745 7.7987 M+H 3081832 - --
Sorafenib beta-D-Glucuronide 640.1184 2.6315 M+H 71752221 - --
Sophoraflavone G 424.1886 7.8985 M+K+HCOOH 9910234 C18053 --
Sodium 5-(diphenylphosphinoyl)pentanoate 324.0891 5.0985 2M+K 46907972 - --
Skyrin Glucoside 700.1428 4.7719 M+H 10462387 - --
Skimmianine 259.0845 5.083 2M+K 6760 C10740 ko00996
Sirohydrochlorin(8-) 854.2283 7.768 M+H 25245154 - --
Sinapic acid O-glucoside 386.1213 3.1546 M+NH4 5280550 C02919 --
Sesaminol 2-O-triglucoside 830.2481 6.7693 M+H 11578719 - --
Serylseryllysine 320.1696 8.9862 M+H-COCH2 18224084 - --
Ser-Val-Trp 390.1903 5.052 M+CH3CN+Na 145457942 - --
Ser-Tyr-Val 367.1743 1.701 M+H 145457924 - --
Ser-Tyr-Tyr-Gln-Ser 646.2599 4.5099 M-H+2Na - - --
Ser-Tyr-Glu 397.1485 1.1424 M+K+HCOOH 145457914 - --
Ser-Tyr-Arg 424.207 6.3322 M+H 145457910 - --
Ser-Trp-OH 291.1219 7.1392 2M+Na 14409363 - --
Ser-Phe-Lys 380.206 11.2549 M+H 11315007 - --
Ser-Phe-Ile-Asp 480.222 8.0897 M+CH3CN+H - - --
Ser-Leu-Val-Ser-Asp 519.254 9.1901 M+H - - --
Ser-Leu-Leu-Ser-Phe 565.3112 5.7782 M+H - - --
Ser-Leu-Asp-Cys-Asn 550.2057 3.5734 M+H - - --
Ser-Leu-Arg-Glu 503.2704 7.3174 M+K - - --
Ser-Ile-Lys-Gly-Lys 531.338 9.0936 M+H - - --
Ser-His-Thr-Arg 499.2503 5.9481 M+H - - --
Ser-His-Gln-Glu 499.2027 2.6463 M+H-C6H10O5 - - --
Ser-Gly-Val-Ser-Glu 477.2071 2.8221 M+K - - --
Ser-Gly-Glu-Leu-His 541.2496 9.1901 M+H - - --
Ser-Glu-Tyr 397.1485 6.7997 M+K+HCOOH 145457747 - --
Ser-Glu-Leu-Ser-Met 565.2418 3.386 M+K - - --
Ser-Glu-Ile-Glu 476.2118 3.7434 M+Na+HCOOH - - --
Ser-Gln-Met 364.1417 2.6918 M-H+2Na 145457727 - --
Ser-Gln-Leu 346.1852 8.9707 M+K+HCOOH 46208561 - --
Ser-Cys-Ser 295.0838 2.8299 2M+K 145457714 - --
Schisandrin 432.2148 7.6911 M+H-H2O 23915 C17064 --
Safflower Yellow 910.2168 5.5136 M+H 135565560 C16941 --
Safflomin C 614.1636 4.7874 M+H-H2O 42607658 - --
SC-1 550.2053 3.3705 M+H - - --
S1P Lyase Fluorogenic Substrate 359.077 2.4752 M+ - - --
S-Nitrosomycothiol 515.1421 2.0377 M+H+HCOOH 46224555 - --
S-Furanopetasitin 432.197 4.3163 M+H+NH3 5317431 - --
S-(p-Azidophenacyl)glutathione 466.1271 5.0212 M+H 443120 C11315 --
S-(Formylmethyl)glutathione 349.0944 1.4007 M+H 11954074 C14871 --
S-(5-histidyl)cysteine sulfoxide 290.0685 7.8754 2M+H 86289940 C20993 --
S-(4-methylthiobutylhydroximoyl)-L-cysteine 252.0602 5.8252 M+K 46173872 C17242 ko00966,ko01110,ko01210
Robustone methyl ether 378.1103 6.8912 M+H 3473650 - --
Ribociclib 434.2543 1.9741 M+K+NH3 44631912 - --
Rhizocticin B 450.1992 8.1662 M+H+NH3 46174006 C17940 ko00440
Rheidin C 538.1264 3.3484 M+H-H2O 5320959 - --
Rheidin B 508.1158 8.8162 M+H-H2O 5320958 - --
Retinal, 9-cis- 284.214 1.8033 M+H+HCOOH 1070 - --
Renilla luciferyl sulfate 487.1202 5.5136 2M+NH4 11953812 C02555 --
Renierapurpurin 528.3756 5.6991 M+HCOO+2H 12560031 - --
Red chlorophyll catabolite 626.274 8.6437 M+H 135509759 C18022 ko00860,ko01110
Raucaffrinoline 352.1787 3.7357 M+K+HCOOH 56927714 C19931 --
Racecadotril 385.1348 4.7413 M+CH3CN+Na 107751 - --
R.g.-Keto I 582.4437 6.83 M+ 23724691 - --
R-4-benzyl-3-((R)-3-hydroxy-2,2-dimethyloctanoyl)-5,5-dimethyloxazolidin-2-one 375.241 8.7152 M+Na 101804811 - --
Quercetin-3-gentiobioside 626.1483 3.6354 M+H 90657242 - --
Quercetin-3-O-(4''-O-galloyl)arabinoside 586.0959 2.4752 M+K - - --
Quercetin 3-sulfate 381.9995 5.7782 M+H 5280362 C00616 ko00944
Quercetin 3-O-alpha-L-rhamnoside 448.1006 3.6354 M+H 5353915 - --
Quercetin 3-O-acetyl-rhamnoside 490.1111 5.0212 M+H 6324952 - --
Quercetin 3-(6''-malonylgalactoside) 550.0959 2.0927 M+H 44259118 - --
Quercetin 3-(6''-ferulylglucoside) 640.1428 4.8502 M+H 11114901 - --
Quercetin 3,4'-diglucoside 626.1483 2.7829 M+HCOO+2H 5320835 - --
Pyroglutamyltryptophan 315.1219 2.6463 M+H 4267248 - --
Pyroglutamylglutaminyllysine 385.1961 3.5264 M+2Na-H 91746341 - --
Pyrazolopyridine analog 407.1028 7.8294 M-H+2Na 10223146 - --
Purine, 2-amino-1,6-dihydro-7-methyl-6-oxo-9-beta-D-ribofuranosyl- 297.1073 6.3513 2M+H 91746258 - --
Purine Riboside-5'-Monophosphate 332.0522 1.9278 M+H 444450 C05325 --
Pumiloside 512.1795 4.4328 M+H-H2O 10346314 - --
Pubesenolide 458.3032 8.8162 M+ 72999858 - --
PtdIns-(4,5)-P2 (1,2-dihexanoyl) 690.1455 3.5956 M+H 10168883 - --
PtdIns-(3,5)-P2 (1,2-dioctanoyl) 746.2081 7.0151 M-H+2Na 53394548 - --
PtdIns-(3,4)-P2 (1,2-dihexanoyl) 690.1455 3.2312 M+Na 57347691 - --
Ptd(S)Ins-(3,4)-P2(1,2-dioctanoyl) 762.1852 8.0442 M+H+HCOOH 71684606 - --
Protochlorophyllide 612.2223 2.1476 M+H-C5H8O4 439833 C02880 ko00860,ko01100,ko01110
Protoaphin aglucone 564.1632 5.6677 M+H 24892735 C02879 --
Propylene 42.047 0.8354 M+CH3CN+H 8252 C11505 --
Propofol Glucuronide 354.1679 2.7369 M+K+HCOOH 71751823 - --
Propionic acid, 2-amino-3-ureido- 147.0644 2.8611 M+Na 348153 - --
Prolyltryptophan 301.1426 2.6463 M+H 18218238 - --
Prolylthreonine 216.111 1.5232 M+CH3CN+H 18218237 - --
Progesterone 3-biotin 697.4237 9.3002 M+H 71684699 - --
Procyanidin 578.1424 3.1852 M+H 107876 C10238 --
Pro-Val-Tyr 377.1951 2.2581 M+H 145457646 - --
Pro-Tyr-Val 377.1951 1.7481 M-H+2Na 145457634 - --
Pro-Tyr-Asn 392.1696 8.6437 M+H 145457619 - --
Pro-Trp-Tyr 464.206 1.1424 M+H 145457615 - --
Pro-Trp-Gln 429.2012 11.0541 M+CH3CN+H 145457606 - --
Pro-Thr-Val-Asn-Cys 532.2315 5.052 M+K - - --
Pro-Pro-Phe 359.1845 1.9899 M+K+HCOOH 10133086 - --
Pro-Pro-Asp 327.143 1.9741 M+HCOO+2H - - --
Pro-Phe-Asn 376.1747 4.2326 M-H+2K 145457549 - --
Pro-Ile 228.1474 1.342 M+H 7079600 - --
Pro-His-Phe 399.1907 1.8974 M+Na+HCOOH 7408603 - --
Pro-Gly-Val 271.1532 1.8033 M+H 145457477 - --
Pro-Gly-Glu-Cys-Leu 517.2206 4.2633 M+H - - --
Pro-Gly-Asn 286.1277 7.1547 M+K 145457470 - --
Pro-Glu-Val 343.1743 2.5522 M+H 145457468 - --
Pro-Glu-Glu-Leu-Gly 543.254 9.9677 M+H - - --
Pro-Glu-Ala-Gln-Lys 571.2966 6.8452 M+H - - --
Pro-Gln-Glu 372.1645 11.1155 M+H 145457445 - --
Pro-Gln-Gln-Asp-Glu 615.25 3.2312 M+H - - --
Pro-Gln-Gln 371.1805 1.756 M+H 10133794 - --
Pro-Gln-Cys 346.1311 2.227 M+H 145457444 - --
Pro-Cys-Gln 346.1311 2.6306 M+H 71471838 - --
Pro-Asp-Tyr 393.1536 2.3515 M+H 145457425 - --
Pro-Asp-Trp 416.1696 4.1572 M+K+CF3COOH 145457424 - --
Pro-Asp-Asn 344.1332 1.9741 M+K+HCOOH - - --
Pro-Arg-Trp 457.2438 5.6861 M+H 145457394 - --
Pro-Arg-Phe 418.2329 7.3097 M+H 145457390 - --
Pro-Ala-Phe 333.1689 2.0694 M-H+2K 102410339 - --
Pro-Ala-Glu 315.143 0.7896 M+K 102410341 - --
Prieuranin acetate 804.3205 4.7874 M+H 6710640 - --
Premithramycin A2' 674.2211 8.0594 M+H 443797 C12385 ko01100,ko01110
Precorrin 8 880.4106 7.9676 M+H-H2O 11953881 C06408 ko00860,ko01100,ko01240
Precorrin 6B 896.3691 10.914 M+H-H2O 5280916 C06319 ko00860,ko01100,ko01240
Pradimicinone II 565.122 5.3602 M+H 441174 C06780 --
Porphobilinogen(1-) 225.0875 1.3854 3M+Na 6921588 - --
Polygonimitin B 418.1264 5.2223 M+Na+HCOOH 5316774 C17809 --
Polydextrose 342.1162 0.7896 M+K 872 - --
Poly-g-D-glutamate 518.186 7.7064 M+H 53477778 C05723 --
Piperidine 85.0891 0.9888 M+H 8082 C01746 ko00960
Pipericine 335.3188 10.338 M+H 9974234 - --
Pilosin 330.074 4.9126 M+H-H2O 12085264 - --
Piloside A 628.2003 3.8889 M+K 10627770 - --
Pictilisib 513.1617 9.7202 M+CH3CN+H 17755052 - --
Picolinoylglycine 180.0535 1.6466 2M+NH4 11788622 - --
Phytolaccoside E 826.4351 8.8317 M+H 125210 - --
Physalin E acetate 586.205 10.5239 M+H-H2O 131751197 - --
Phillyrin 534.2101 6.3047 M+Na+HCOOH 101712 C17048 --
Phenylethylmalonamide 206.1055 5.0212 M+K 23611 C07499 --
Phenyl 2-hydroxy-3-sulooxybenzoate 310.0147 5.5906 M+H 131838824 - --
Phenothrin 350.1882 10.8727 M+H 4767 C14387 --
Phe4Cl-Phe-OH 454.0932 5.0675 M+H - - --
Phe4Cl-Nap-OH 504.1088 4.3711 M+H - - --
Phe4Cl-Ile-OH 420.1088 4.726 M+H - - --
Phe4Cl-HoPhe-OH 468.1088 8.8317 M+H - - --
Phe-Tyr-Phe-Lys-Ile 716.3897 5.9946 M+Na - - --
Phe-Tyr-Glu 457.1849 4.4638 M+H+HCOOH 10276140 - --
Phe-Tyr-Asp 443.1693 1.8974 M+H 86583359 - --
Phe-Tyr-Asn-Glu 571.2278 1.15 M+K - - --
Phe-Trp-Trp 537.2376 1.1576 M+Na 44611955 - --
Phe-Trp-Ile 464.2424 10.7729 M+K+HCOOH 44611953 - --
Phe-Trp-Gly 408.1798 4.9587 M+H 44611826 - --
Phe-Thr-Phe 413.1951 2.8071 M+H 70405553 - --
Phe-Thr-Asn-Lys 508.2645 11.0882 M+H - - --
Phe-Thr 266.1267 6.1519 2M+K 10445608 - --
Phe-Ser-Tyr-Asp 530.2013 4.7719 M-H+2Na - - --
Phe-Phe-Val 411.2158 1.9126 M-H+2Na 102144079 - --
Phe-Phe-Tyr 475.2107 1.8821 M-H+2K 101922531 - --
Phe-Phe-Thr 413.1951 1.8821 M+K+HCOOH 145457294 - --
Phe-Phe-Leu 425.2315 1.9278 M+K+HCOOH 23653123 - --
Phe-Phe-Glu 441.19 3.4796 M+K+HCOOH 101086355 - --
Phe-Lys-Leu-Arg 562.3591 10.3073 M+H - - --
Phe-Lys-Glu-Ala-Phe 640.3221 4.9744 M-2H+3K - - --
Phe-Lys-Asp-Lys 536.2958 11.4098 M+H - - --
Phe-Leu-Tyr-Asp 556.2533 5.2376 M+Na+HCOOH - - --
Phe-Ile-Tyr 441.2264 3.123 M+Na 46843654 - --
Phe-Ile-Phe-Met-Gly 613.2934 2.4827 M+K+CF3COOH - - --
Phe-Ile-Asp-Leu-Asn 620.317 11.4611 M+H - - --
Phe-Ile-Arg-Glu 563.3067 6.3383 M+H - - --
Phe-His-Glu 431.1805 3.6038 M-H+2Na 145457226 - --
Phe-Glu-Ser-Phe-Gly 585.2435 3.5578 M+H - - --
Phe-Gln-Asn 407.1805 2.0377 M+Na 13385114 - --
Phe-Cys-Leu-Phe-Arg 684.3418 7.0462 M+H - - --
Phe-Cys-Gly 325.1096 5.253 M+Na 123808486 - --
Phe-Asp-Ser-Arg 523.2391 4.649 M+H-C2H4 - - --
Phe-Asn-Trp 465.2012 2.5062 M-H+2K 145457155 - --
Phe-Asn-Ile-Glu 521.2486 4.1725 M+H - - --
Phe-Arg-Leu-Phe-Leu 694.4166 9.2217 M+ - - --
Phe-Arg-Leu-Glu 563.3067 8.3353 M+H - - --
Phe-Arg-Asp 436.207 5.3754 M+H 25033303 - --
Phe-Ala-Thr-Asp-Asp 567.2177 3.6661 M+H-C4H8 - - --
Phe-Ala-Asp-Lys 479.238 5.1678 M+H - - --
Phe-Ala-Asn-Lys 478.254 6.8526 M+H - - --
Phe-Abu-OH 358.1165 1.3879 M+K+HCOOH - - --
Pgp(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)) 926.5074 8.3047 M+H-C4H8 131823131 - --
Pgp(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 872.4605 3.9042 M+Na 53481820 - --
Pgp(16:0/20:3(5Z,8Z,11Z)) 852.4918 2.9995 M+H 53481800 - --
Pexidartinib 417.0968 5.3451 M+CH3CN+H 25151352 - --
Petunidin 3-gentiobioside 641.1718 2.4126 M+H+NH3 44256956 - --
Petunidin 3-(6''-p-coumarylglucoside) 625.1557 2.8142 M+H 44256963 - --
Petunidin 3-(6''-acetylglucoside) 521.1295 4.8356 M+H 44256961 - --
Periandrin V 778.414 9.9367 M+H-H2O 192588 - --
Peonidin 3-(6''-p-coumarylglucoside) 609.1608 5.1471 M+H 44256849 - --
Peonidin 301.0712 4.7566 M+H+NH3 441773 - --
Pentylone 235.1208 6.4297 2M+H 60208608 - --
Pentadecylamine 227.2613 5.9171 M+HCOO+2H 17386 - --
Pentadecanoylcarnitine 385.3192 8.7535 M+Na 123132011 - --
Pentacarboxyl porphyrinogen III 700.2744 6.6005 M+H-H2O 21252264 - --
Pemigatinib 487.2031 9.8053 M+Na+K-H 86705695 - --
Pelargonidin 3-O-beta-D-sambubioside 565.1557 2.4126 M+K+NaCOOH 71627264 C20489 ko00942
Pelargonidin 3-O-3'',6''-O-dimalonylglucoside 605.1143 6.3513 M+ 23724696 - --
Pauciflorine B 486.2002 2.7674 M+H-COCH2 10552945 - --
Pantoprazole sulfide 367.0802 7.1 M+HCOO+2H 9799341 - --
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)) 855.505 0.711 M+Na 52925949 - --
PI-103 348.1222 8.3962 2M+K 9884685 - --
PGP(a-13:0/a-13:0) 718.3822 4.8345 M+Na 131823167 - --
PE-NMe2(18:4(6Z,9Z,12Z,15Z)/15:0) 725.4996 9.0998 M+H-H2O 131821262 - --
PE-NMe2(18:1(9Z)/18:1(9Z)) 771.5778 9.1114 M-H+2K 9547022 - --
PE-NMe2(15:0/18:4(6Z,9Z,12Z,15Z)) 725.4996 9.8131 M-2H+3Na 131821033 - --
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 835.5152 10.5688 M+H 9546797 - --
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 811.5152 4.6022 2M+Na+3K-H 9546865 - --
PE(18:4(6Z,9Z,12Z,15Z)/0:0) 473.2542 6.227 M+Na+K-H 52925137 - --
PE(18:3(6Z,9Z,12Z)/0:0) 475.2699 7.5688 M+2Na-H 52925136 - --
PE(18:1(9Z)/18:3(6Z,9Z,12Z)) 739.5152 10.384 M-H+2K 52924344 - --
PE(18:1(11Z)/18:2(9Z,12Z)) 741.5309 7.9538 M-H+2K 53479626 - --
PC(O-16:0/O-2:0) 509.3845 10.9921 M-2H+3Na - - --
PC(O-16:0/O-1:0) 495.3689 7.7942 M+ - - --
PC(18:1(11Z)/18:3(6Z,9Z,12Z)) 781.5622 9.1114 M+H 53478725 - --
PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 803.5465 0.7149 M+K+HCOOH 24778773 - --
PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z)) 779.5465 0.3238 M+H-COCH2 24778723 C00157 ko00564,ko00590,ko00591,ko00592,ko01100,ko01110
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 766.4574 4.1267 M+Na 52929432 - --
PA(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 746.4887 8.3353 M+2K 52928634 - --
Oxohernandaline 501.1424 0.82 M+K 101701770 - --
OxIAA-aspartate-beta-glucose 466.1224 8.3962 M+H-H2O 126961154 - --
Osthole 244.1099 1.9584 2M+H 10228 C09280 --
Osimertinib mesylate 595.2577 5.3143 M+H 78357807 - --
Omarigliptin 398.1224 2.5993 M+H 46209133 - --
Oleoyl Ethanolamide-d4 329.3232 7.6607 M+H 312636340 - --
Oleoside dimethyl ester 418.1475 8.3353 M+K 14038300 - --
Octadecadienamide 279.2562 10.3533 M+H 54225156 - --
Ochrindole D 422.163 0.8049 M+Na+NH3 10432364 - --
O-Sinapoylglucarolactone 398.0849 2.8925 M+Na 46926117 - --
O-Phospho-L-tyrosine 261.0402 2.0218 2M+H 30819 C06501 --
O-Demethylfonsecin 276.0634 4.5402 2M+H 100923872 - --
Novapikromycin(1+) 542.3329 8.3356 M+Na 86289216 - --
Novamethymycin 485.2989 5.5222 M+Na+CF3COOH 11092114 C20741 ko01110
Noroxymorphone 287.1158 6.9301 2M+K 5497189 - --
Norfenefrine 153.079 4.1115 M+H-2H2O 4538 - --
Norcantharidin 168.0423 2.2737 M+H 93004 - --
Nitrosylhaem 646.1753 5.161 M+2H-CO 131752228 - --
Nimustine 272.0789 4.4946 2M+H 39214 - --
Nicorandil 211.0593 4.3711 M+ 47528 C13280 --
Nevadensin 344.0896 4.9126 M+HCOO+2H 160921 C10111 --
Neu5Ac2-3LacDiNAcSp 784.2974 3.8813 M-2H+3K - - --
Neobetanin 548.1278 4.6335 M+H-H2O 102401026 - --
Ncgc00381133-01_C17H28O12_ 424.1581 7.5153 M+Na 75536029 - --
Ncgc00380975-01_C24H26O10_ 474.1526 4.9744 3M+3Na-H 102571582 - --
Ncgc00380513-01_C47H74O17_ 910.4926 8.3201 M+Na+NH3 23900067 - --
Naringin 6''-rhamnoside 726.2371 6.6928 M+K+CF3COOH 74819376 - --
Nap-TyrMe-OH 500.1584 10.2501 M+H - - --
Nap-Trp-OH 509.1587 3.2006 M+H - - --
Nap-His-OH 460.1383 3.5264 M+H - - --
Naftidrofuryl 383.246 2.5062 M-2H+3Na 4417 - --
NE,NE,NE-TRIMETHYLLYSINE 188.1525 0.711 M+H 40120 C03793 ko00310,ko01100
NCGC00384692-01_C32H42O17_beta-D-Glucopyranoside, 6-[[6-deoxy-3-O-[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl 698.2422 3.9425 M+Na+NH3 45360084 - --
NCGC00380935-01_C23H23N5O4_(3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylene)-12-methoxy-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione 433.175 3.1699 M+Na+NaCOOH 6437857 - --
NCGC00380613-01_C41H52N8O9_Cyclo[glycylprolyltryptophylglycyl-beta-hydroxy-3-(3-methyl-2-buten-1-yl)tyrosylglycylvalyl] 800.3857 5.9326 M+Na 23757159 - --
NCGC00347778-02_C34H52O12_1,5,16-Trihydroxy-26-oxo-6,7:22,26-diepoxyergost-24-en-3-yl hexopyranoside 652.3459 3.1389 M+Na 45359690 - --
N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine 421.2954 8.6592 M+H 409805 - --
N6,N6,O-Tridemethylpuromycin-5'-phosphate 509.1424 8.8317 M-H+2Na 44176374 C07027 ko01100,ko01110
N4-Acetylaminobutanal 129.079 1.8974 M+Na+HCOOH 440850 C05936 ko00330,ko01100
N1-Acetylthermospermine 244.2263 8.9078 M+H - - --
N1,N1-dimethyl-4-[[4-(dimethylamino)phenyl](4-nitrophenyl)methyl]aniline 375.1947 6.7388 M+H - - --
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide 432.0677 3.386 M+H 11189693 - --
N-tridecanoyl-L-Homserine lactone 297.2304 3.1546 M-H+2K 68869017 - --
N-phenyl-10H-phenothiazine-10-carboxamide 318.0827 2.4437 3M+3K-H 777336 - --
N-methylundec-10-enamide 197.178 5.7469 M+HCOO+2H 17825027 - --
N-methyl Leukotriene C4 639.319 8.0897 M+H 91886145 - --
N-benzyl-2-(pyrimidin-4-ylamino)thiazole-4-carboxamide 311.0841 1.3701 3M+2Na-H 46209426 - --
N-acetyl-N6,O-didemethylpuromycin 485.2023 10.3993 M+Na 25244296 - --
N-acetyl-N6,N6,O-tridemethylpuromycin 471.1866 2.2112 M+H 25244037 - --
N-[5-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanamide 646.4128 11.4583 M+H-H2O 71684697 - --
N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide 401.1773 11.3013 M+K 3185 C13776 --
N-[3-[(2-oxo-1-naphthalenylidene)methylamino]phenyl]-2-phenylpropanamide 394.1681 6.5387 M-2H+3Na 135659046 C71361 --
N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide 333.0837 3.3395 3M+2K 6465386 - --
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide 654.1582 3.2466 M+K 9961192 - --
N-[2-(carboxylatoamino)-1,2-bis(1H-indol-3-yl)ethyl]carbamate 400.1172 0.866 M+K+CF3COOH 123131592 - --
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide 624.2784 3.4172 M-H+2K 44599690 - --
N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide 586.2692 11.0848 M+Na 53394052 - --
N-[(2R,4S,5S)-5-({[(2R,4S,5S)-3-acetamido-5-({[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide 683.3113 3.4015 M-2H+3K 21252321 - --
N-Valylphenylalanine 264.1474 1.7245 M+CH3CN+Na 144746 - --
N-Trifluoroacetyladriamycinol 641.172 8.3504 M+H-C6H10O4 99923 - --
N-Stearoyltyrosine 447.3349 4.8815 M+Na 6710116 - --
N-Stearoyl GABA 369.3243 10.4914 M+H 162685 - --
N-Nitrosodiethanolamine 134.0691 1.1576 3M+Na+K-H 14223 C19278 --
N-Methylanthraniloyl-CoA 900.168 4.4946 M+H-C3H2O3 24883420 - --
N-Methylalanine 103.0633 7.5381 M+NH4 5288725 C02721 --
N-Methyl-N'-[2-[[[2-[(methylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-2-nitro-1,1-ethenediamine 317.098 2.9303 M+H-C4H8 13121939 - --
N-Methyl-1alpha,8bbeta-dihydroxy-6,8-dimethoxy-3beta-phenyl-3abeta-(3-hydroxy-4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-2alpha-carboxamide 507.1893 2.8611 M+Na 10625427 - --
N-Lauroylsarcosine 271.2147 8.7064 M+Na 7348 - --
N-Feruloylglycine 251.0794 7.5841 2M+K 5280527 C02564 --
N-Desmethyl vandetanib 462.0892 3.4641 M+H 5329048 - --
N-Desmethyl Imatinib 479.2434 2.9235 M+H 9869737 - --
N-Cyclopentyl-1-(1-isopropyl-5,6-dimethyl-1H-benzo[d]imidazol-2-yl)piperidine-4-carboxamide 382.2733 8.6371 2M+Na+K 67033699 - --
N-Benzoylbuxahyrcanine 506.3872 10.8201 M+K+NH3 11081720 - --
N-Acetylvanilalanine 253.095 11.1308 M+NH4 12681285 - --
N-Acetyldjenkolic acid 296.0501 0.7271 M+K+NH3 78061794 - --
N-Acetyl-DL-tryptophan 246.1004 2.321 2M+Na 2002 - --
N-(cyclopropylmethyl)-1-(5-fluoropentyl)-1H-indole-3-carboxamide 302.1794 1.1424 M+K 129514132 - --
N-(Carboxymethyl)-N-(2-((carboxymethyl)amino)ethyl)glycine 234.0852 0.3408 3M+H+K 167782 - --
N-(5-chloro-2-phenoxyphenyl)thiophene-2-sulfonamide 364.9947 0.602 2M+H 1285134 - --
N-(5-Bromopentyl) UR-144 391.1336 7.8447 M+K 91741279 - --
N-(3-oxo-9Z-hexadecenoyl)-homoserine lactone 351.241 2.2191 M+Na 71684661 - --
N-(3-(Aminomethyl)benzyl)acetamidine 177.1266 2.3971 M+H 1433 - --
N-(3,3-diphenylpropyl)benzamide 315.1623 3.6354 M+H-CH2 1220236 - --
N-(2-hydroxyethyl)icosanamide 355.345 7.9983 M+H 3787294 - --
N-(2-cyanophenyl)-4-fluorobenzamide 240.0699 6.6622 3M+2K-H 730223 - --
N-(1-azabicyclo[2.2.2]oct-3-yl)-1-methyl-1H-indole-6-carboxamide 283.1685 3.8049 M+K 10334033 - --
N,N-dihydroxy-L-isoleucine 163.0845 8.1367 M+NH4 49852350 C20311 ko00460,ko01110
N,N-Diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)propanamide 307.1168 1.2488 M+H+CF3COOH 58899946 - --
N,N'-Diacetylhydrazine 116.0586 9.3002 M+HCOO+2H 72884 C16622 --
N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-) 460.1502 9.2532 M+H-CO2 86289928 - --
N(6)-hydroxy-L-lysine 162.1004 7.7987 M+NH4 439370 C01028 ko01100,ko01110
N(6)-(dimethylallyl)adenosine 5'-monophosphate 415.1257 1.7401 M+H 100221 C04713 ko00908,ko01110
N'-monoacetylchitobiose-6'-phosphate 462.1251 10.3226 M+K 70680273 - --
N'-(5-chloro-2-hydroxyphenyl)-N-octylpropanediamide 340.1554 9.5664 M+H 53238848 - --
Mycolactone E 714.5071 8.6127 M+K+NaCOOH 25172513 C21277 --
Myclobutanil 288.1142 2.0218 M-H+2Na 6336 C18477 --
Mycinamicin viii 505.3403 3.123 M+K+HCOOH 15056855 - --
Multifloroside 678.216 3.4172 M+2K-H 10919492 - --
Monoanhydrobacterioruberin 722.5638 0.602 M+K 10985438 - --
Misonidazole 201.075 8.3353 2M+K 26105 - --
Mg-2,4-Divinylpheoporphyrin 610.2067 11.4611 M+H 443429 - --
Methyl[3-(10H-phenothiazin-10-YL)propyl]amine 270.1191 3.5107 M+Na+NaCOOH 28315 - --
Methyl geranate 182.1307 5.8713 M+H-H2O 5365910 - --
Methyl 2,5-dihydroxycinnamate 194.0579 4.7413 M+H 5353609 - --
Methiothepin 356.1381 4.8031 M+K+HCOOH 4106 - --
Methaqualone 250.1106 1.1424 M+CH3CN+Na 6292 C07560 --
Met-Tyr-Tyr 475.1777 2.3666 M+HCOO+2H 14600567 - --
Met-Tyr-Met 443.1549 2.5993 M+ 145457101 - --
Met-Trp-Trp 521.2097 1.9741 M+H 145457089 - --
Met-Trp-Leu 448.2144 1.1424 M+H 145457083 - --
Met-Ser-Phe-Thr-Phe 631.2676 9.3158 M+H - - --
Met-Pro-Thr-Phe-Gln 622.2785 11.3633 M+H - - --
Met-Pro-Met 377.1443 1.6155 M+2Na-H 145457048 - --
Met-Pro-Ala 317.1409 2.1795 M+H 138319093 - --
Met-Phe-Thr-Glu-Asp 641.2367 6.7845 M+ - - --
Met-Met-Ser 367.1236 1.3931 M-2H+3Na 145457022 - --
Met-Lys-Lys 405.241 3.5107 M+H 145457002 - --
Met-Lys-Asn-His-Leu 641.3319 2.5216 M+H - - --
Met-Glu-Met 409.1341 4.0962 M+H-CH2 145456930 - --
Met-Glu-Leu-Tyr-Arg 710.3421 7.2012 M+H - - --
Met-Glu-Leu-Ser-Glu 607.2523 10.5688 M+K - - --
Met-Gln-Pro-Arg-Val 629.3319 2.7829 M+H - - --
Melperone 263.1685 1.6413 M+K+HCOOH 15387 - --
Melleolide K 434.1496 7.5995 3M+3Na-H 9867602 - --
Meglumine 195.1107 4.5099 M+CH3CN+H 8567 - --
Mefluidide 310.0599 5.8096 2M+NH4 40896 C18743 --
Matsutakeside I 620.2105 3.2312 M+H 353479 - --
Marmesin acetate 288.0998 6.1185 M+K 6708816 - --
Marbofloxacin 362.139 9.6583 M+H 60651 - --
Malvidin 3-rutinoside 639.1925 2.9995 M+K+NaCOOH 44256981 - --
Malvidin 3-(6''-p-coumarylglucoside) 639.1714 5.1298 M+H 44256988 - --
Malonyl-coenzyme a 853.1156 8.8743 M+H 10663 - --
Malaoxon 314.0589 2.2112 2M+NH4 15415 C07498 --
Mafoprazine mesylate 497.1996 5.253 M+2Na-H 6918020 C18361 --
MG(18:3(6Z,9Z,12Z)/0:0/0:0) 352.2614 9.9522 M+K 53480978 - --
MG(0:0/22:0/0:0) 414.3709 10.5376 M+K 121658 - --
MG(0:0/18:3(9Z,12Z,15Z)/0:0) 352.2614 8.3047 M+H-H2O 11674746 - --
MG(0:0/18:3(6Z,9Z,12Z)/0:0) 352.2614 7.4624 M+H 11646044 - --
MG(0:0/18:2(9Z,12Z)/0:0) 354.277 10.5688 M+Na 5365676 - --
MAM-2201 N-pentanoic acid metabolite 385.1678 3.2312 M+Na+CF3COOH 91864527 - --
Lysylpyridinoline 412.1958 6.7693 M+Na+NaCOOH 53477703 - --
LysoPE 16:1(2n isomer) 451.2699 2.3672 M+Na 52925129 - --
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)) 541.3168 8.7848 M+H-2H2O 11757087 C04230 ko00564
LysoPC(20:4(8Z,11Z,14Z,17Z)) 543.3325 9.0331 M+ 53480469 C04230 ko00564
LysoPC(18:3(9Z,12Z,15Z)) 517.3168 7.7068 M+ 24779469 - --
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 482.2433 1.8192 2M+H+Na 25099673 - --
LysoPA(18:3(9Z,12Z,15Z)/0:0) 432.2277 10.2919 M+H 20833812 - --
LysoPA(18:3(6Z,9Z,12Z)/0:0) 432.2277 7.6911 M+CH3CN+H 131821848 - --
Lyso-PAF C-16-d4 485.3783 9.3469 M+K+HCOOH 71684508 - --
Lys-Tyr-Tyr 472.2322 7.1702 M+H 145456812 - --
Lys-Tyr-Thr-Ser-Ser 584.2806 5.8407 M-H+2K - - --
Lys-Tyr-Thr-Arg 566.3176 10.7414 M+H - - --
Lys-Tyr-Ile-Glu 551.2955 1.8192 M+2Na-H - - --
Lys-Tyr-Gly 366.1903 11.1155 M+H 145456806 - --
Lys-Tyr-Arg-Arg 621.3711 7.1702 M+H - - --
Lys-Tyr-Arg 465.27 1.4007 M-2H+3K 13602877 - --
Lys-Thr-Phe-Glu 523.2642 8.9396 M+H - - --
Lys-Thr-Lys 375.2482 7.5381 M+Na 444465 - --
Lys-Ser-Thr-Leu-Thr 548.317 6.2427 M+H - - --
Lys-Ser-Phe-Glu 509.2486 5.0057 M+H - - --
Lys-Phe-Phe 440.2424 5.2649 M+H 71372064 - --
Lys-Phe-Lys-Met-Lys 680.4044 8.6124 M+NH4 - - --
Lys-Phe-Asp-Lys 536.2958 8.3047 M+H - - --
Lys-Phe-Arg-Lys 577.37 9.4564 M+H - - --
Lys-Met-His 414.2049 7.6911 M+NH4 145456731 - --
Lys-Lys-Leu-Phe-Tyr 697.4163 8.8162 M+H - - --
Lys-Ile-Glu-Arg 544.3333 10.9921 M+H - - --
Lys-His-Lys 411.2594 4.5251 M+K+CF3COOH 444445 - --
Lys-Glu-Ser-Thr-Leu 576.3119 9.7202 M+H - - --
Lys-Glu-Phe 422.2165 3.5578 M+H 145456652 - --
Lys-Glu-Glu 404.1907 10.5376 M+H 15431726 - --
Lys-Asp-Tyr-Glu-Leu 666.3225 9.5973 M+H - - --
Lys-Asp-Trp 447.2118 1.6931 M+H 145456620 - --
Lys-Asp-Lys 389.2274 2.2737 M+Na+NaCOOH 444463 - --
Lys-Asn-Cys 363.1576 1.0274 M+HCOO+2H 44467364 - --
Lys-Ala-Leu-Glu 459.2693 1.8349 M+H - - --
Luteolin 7-glucuronide 462.0798 4.1115 M+H 5280601 C03515 ko00944
Luteolin 7-O-(2-apiosyl-4-glucosyl-6-malonyl)-glucoside 828.196 6.0101 M+Na 131750831 - --
Lupinate 306.144 2.1795 M+H-2H2O 25243933 - --
Lumacaftor 452.1184 8.5473 M+H 16678941 - --
Luciduline 207.1623 2.4437 M+K+HCOOH 442480 C09872 --
Lpe(22:4(7Z,10Z,13Z,16Z)/0:0) 529.3168 7.6911 M+Na+NH3 52925133 - --
Losartan N2-glucuronide 598.1943 9.7667 M+Na+HCOOH 49849772 - --
Losartan 3-[(nitrooxy)methyl]benzoate 601.184 9.8595 M+H 10371403 - --
Longicamphenylone 220.1827 1.9584 M+H 91747202 - --
Loganoside 390.1526 2.7298 M-H+2Na 354446 - --
Limocitrin 3-rhamnoside 492.1268 2.0536 M-H+2K 44260008 - --
Licorice glycoside E 693.2058 1.8974 M+H 42607811 - --
Licoagrone 742.2778 3.5421 M+K 5318993 - --
Leukotriene A4-d5 methyl ester 337.2665 9.4722 M+Na+HCOOH 71684525 - --
Leucocyanidin 306.074 4.0349 M+H 71629 - --
Leu-Val-Tyr 393.2264 3.0629 M+H 9800725 - --
Leu-Val-Thr-Leu-Ala 515.3319 5.4521 M+K - - --
Leu-Val-Ser 317.1951 1.3956 M-2H+3K 9858135 - --
Leu-Val-Phe-Ala-Ile 561.3526 8.4734 M+H - - --
Leu-Val-Leu-Gly-Phe 547.337 9.1586 M+H - - --
Leu-Val 230.163 2.1008 M+H 6993115 - --
Leu-Tyr-Val-Lys 521.3213 2.1164 M+H - - --
Leu-Tyr-Thr-Lys 523.3006 9.3158 M+NH4 - - --
Leu-Tyr-Phe-Lys 569.3213 8.179 M+H - - --
Leu-Tyr 294.158 2.1321 M+K 273262 - --
Leu-Thr-Phe-Gln-Met 638.3098 9.7357 M+H - - --
Leu-Thr 232.1423 1.9584 M+CH3CN+H 10353878 - --
Leu-Ser-Ser-Asp-Ile 533.2697 8.7221 M+K+HCOOH - - --
Leu-Ser-Ala-Leu-Glu 531.2904 8.0442 M+H - - --
Leu-Phe-Ile-Asp 506.274 4.0039 M+H - - --
Leu-Nap-OH 436.1634 3.9884 M-H+2Na - - --
Leu-Leu-Val-Val-Tyr 605.3788 5.2683 M+Na+HCOOH - - --
Leu-Leu-Leu-Pro-Gly 511.337 6.227 M+Na - - --
Leu-Leu-Leu-Leu-Ser 557.3788 9.3158 M-2H+3K - - --
Leu-Leu-Asp-Leu-Leu 585.3738 5.4521 M+H-H2O - - --
Leu-Ile-Tyr-Thr-Asn 622.3326 6.3202 M+H - - --
Leu-Gly-Gly-His-Leu 495.2805 5.3905 2M+H - - --
Leu-Gly-Ala-Pro-Gly 413.2274 5.483 M+H - - --
Leu-Glu-Pro-His-Ile 607.333 6.461 M+H - - --
Leu-Glu-Phe-Glu 536.2482 3.8356 M+Na - - --
Leu-Glu-Lys 388.2322 1.1424 M+H-CH2 11417852 - --
Leu-Glu-Cys-Glu 492.189 2.8299 M+H-NH3 - - --
Leu-Glu-Asn-Gly-Glu 560.2442 4.2326 M+H - - --
Leu-Glu-Ala-Ile-Asn 558.3013 4.817 M+H - - --
Leu-Gln-Tyr-Lys-Asn 664.3544 6.9685 M+H - - --
Leu-Gln-Ile-Arg 528.3384 11.4408 M+H - - --
Leu-Cys-Ser 321.1358 10.8201 2M+NH4 145456389 - --
Leu-Cys-Asn 348.1467 8.0897 2M+K 145456377 - --
Leu-Asp-Pro-Asp-Tyr 621.2646 5.8096 M+H - - --
Leu-Arg-Gly-Gln-Asp 587.3027 5.9924 M+K - - --
Leu-Arg-Asp-Leu-Tyr 678.3701 7.9676 M+NH4 - - --
Leu-Ala-Pro-Lys-Ile 540.3635 9.7357 M+H - - --
Leu-Ala-Arg-Glu-Leu 600.3595 11.4408 M+H - - --
Leu Glu 278.1478 1.2941 M+H 22820363 - --
Leonurine 311.1481 5.0212 2M+Na 161464 C16985 --
Lavendustin c 275.0794 1.5863 M+NH4 3896 - --
Lamotrigine N2-glucuronide 432.0478 4.8815 M+H 164342 - --
Lactucain A 504.2148 4.1267 M+H-CH3 10896414 - --
Lacosamide-glucuronide 428.1431 1.4773 M+CH3CN+H 131769969 - --
LPS(18:3/0:0) 519.2597 9.1901 M+2Na-H - - --
LPS(18:2/0:0) 521.2754 6.3047 M+H - - --
LPC(16:2/0:0) 491.3012 8.2276 M+Na - - --
LPC(0:0/20:5) 542.3247 8.1508 M+ 312531184 - --
LPC(0:0/20:2) 548.3716 9.3158 M+H-2H2O - - --
L-dihydroanticapsin 201.1001 8.7308 M+Na+HCOOH 86583396 C20940 ko01100,ko01110
L-Tyrosyl-L-Asparagine 295.1168 4.1418 M+HCOO+2H 44230566 - --
L-Tyrosine, 24 181.0739 1.1424 2M+H 4300518 - --
L-Tryptophan, N-[[(6-deoxy-alpha-L-mannopyranosyl)oxy]hydroxyphosphinyl]-L-leucyl- 543.1982 0.9965 M+H-2H2O 46782752 - --
L-Phenylalaninol 151.0997 5.1917 M+Na+HCOOH 76652 - --
L-Normetanephrine 183.0895 9.582 2M+Na 688100 C05589 ko00350,ko01100
L-Formylkynurenine 236.0797 2.2426 M+Na 439788 C02700 ko00380,ko01100,ko01240
L-Asparagine, N-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]- 335.1329 6.6622 2M+H 91746260 - --
L-4-Hydroxy-3-methoxyphenylalanine 211.0845 1.5998 M+H-H2O 25273143 - --
Kioukasin A 464.1431 0.7896 2M+2Na-H 23624765 - --
Khekadaengoside K 562.2778 3.5969 M+K 57399249 - --
Ketoprofen glucuronide 430.1264 5.3451 M+HCOO+2H 131281 - --
Keto-3-deoxy-D-manno-octulosonic acid 238.0689 1.1653 3M+2K 817 C01187 ko01100,ko01250
Ketanserin 395.1645 7.8908 M+Na+HCOOH 3822 C07464 --
Kalkitoxin thioamide alcohol 384.281 10.3686 M+H - - --
Kaempferol-3-O-(6''-p-coumaroyl)glucosyl-(1→2)-rhamnoside 768.2266 4.8971 M+Na - - --
Kaempferol-3-O-(6'''-Caffeoyl)glucosyl-(1→2)-Galactoside 772.1851 5.3143 M+H-CH3 - - --
Kaempferol-3-O-(6''''-malonyl)sophorotrioside 858.2066 2.9692 M+Na - - --
Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside) 902.2481 2.3971 M+H 44258894 - --
Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 932.2586 8.1049 M+Na 44258895 - --
Kaempferol 3-glucopyranosyl-2'-rhamnoside 608.1741 3.2159 M+H-H2O 13714496 - --
Kaempferol 3-alpha-D-galactoside 448.1006 3.9425 M+H 44258736 - --
Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside 978.2641 2.4594 M+H 131750836 - --
Kaempferol 3-(3-p-coumaroyl-6-feruloylglucoside) 770.1847 3.9425 M+H 21672200 - --
Kaempferol 3-(3,6-di-p-coumaroylglucoside) 740.1741 3.9501 M+HCOO+2H 10032927 - --
Kaempferide triglycoside 770.2269 2.7829 M+H-2H2O 10818979 - --
JWH-250 5-Hydroxypentyl 351.1834 1.5998 M-2H+3Na 91736655 - --
JWH 250 N-(5-carboxyxypentyl) metabolite 365.1627 7.8601 M+H - - --
JWH 200 4-hydroxyindole metabolite 400.1787 4.7106 2M+K 91701364 - --
JWH 122 6-methylnaphthyl isomer 355.1936 4.8971 M+Na+HCOOH 91734860 - --
JWH 073 2-hydroxyindole metabolite-d7 350.2012 6.0255 M+H 53394768 - --
JWH 018 N-pentanoic acid beta-D-Glucuronide 547.1842 4.8658 M+Na 124523545 - --
JWH 018 N-(1,2-dimethylpropyl) isomer 341.178 3.8813 M+H 91741542 - --
JWH 018 7-hydroxyindole metabolite 357.1729 0.7588 M+H 53394449 - --
JWH 018 4-hydroxyindole metabolite-d9 366.2294 11.0848 M+H 53394760 - --
Isovitexin 2''-O-[4-hydroxy-(E)-cinnamoyl-(->6)-beta-D-glucopyranosyl] 4'-O-beta-D-glucopyranoside 902.2481 6.2737 M+H-H2O 131752282 - --
Isovanillic acid 168.0423 4.2633 M+H-H2O 12575 - --
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 770.2058 4.21 M+H 44258168 - --
Isoscoparin 2''-(6-(E)-ferulylglucoside) 800.2164 5.161 M+H 44258169 - --
Isorhapontin 420.142 3.7896 M+H 5281716 - --
Isopyridoxal 167.0582 8.0594 M+HCOO+2H 440899 C06051 ko00750
Isolimocitrol 3-beta-D-glucoside 538.1323 3.0149 M+H+NH3 5318586 - --
Isoleucylthreonine 232.1423 1.9584 2M+K 18218220 - --
Isoleucylaspartic acid 246.1216 1.1653 M+H 14304554 - --
Isobergapten 216.0423 4.7719 M+H 68082 C18082 --
Isazofos 313.0417 10.6472 2M+Na 39223 C19001 --
Irigenin, 7-benzyl ether 450.1315 8.9085 M+H 6063287 - --
Inunolide 232.1463 4.9126 M+HCOO+2H 135398058 - --
Indan-1-ol 134.0732 7.6911 M+H 22819 C01710 --
Iloperidone 426.1955 3.0612 M-H+2K 71360 - --
Ile-ile-thr 345.2264 1.2488 M-2H+3Na 145456184 - --
Ile-Val-Leu-Glu 472.2897 2.5677 M-2H+3K - - --
Ile-Tyr 294.158 2.4752 M+H 7408194 - --
Ile-Trp-Thr 418.2216 3.7279 M+K+HCOOH 145456305 - --
Ile-Thr-Tyr-Asp 510.2326 5.0212 M-2H+3K - - --
Ile-Thr-Tyr 395.2056 1.15 M-2H+3Na 145456289 - --
Ile-Thr-His-Asp 484.2282 8.8779 M+K - - --
Ile-Ser-Met 349.1671 1.3548 M+Na+HCOOH 145456266 - --
Ile-Pro-Asn 342.1903 3.3086 M+CH3CN+H 16036245 - --
Ile-Phe-Arg-Lys 562.3591 10.7255 M+H - - --
Ile-Phe 278.163 3.2159 M+H 7009595 - --
Ile-Met-Asp 377.1621 1.1118 M+K 145456216 - --
Ile-Leu-Tyr-Asp 522.269 7.7833 M+NH4 - - --
Ile-Leu-Arg-Lys 528.3748 11.1617 M+H - - --
Ile-Leu-Ala-Ile-Val 527.3683 9.0801 M+H-H2O - - --
Ile-His-Asn-Glu 511.2391 2.4126 M+2K-H - - --
Ile-His-Arg-Arg 580.3558 9.1901 M+H - - --
Ile-Glu-Tyr-Cys-Lys 654.3047 10.2612 M+H - - --
Ile-Glu-Leu-Lys 501.3162 8.1508 M+H - - --
Ile-Gln-Phe-Arg 562.3227 9.3937 M+H - - --
Ile-Asp-Val 345.19 3.2312 M-2H+3K 145456092 - --
Ile-Asp-Phe-Arg 549.2911 6.8452 M+H - - --
Ile-Asp-Lys 374.2165 2.6227 M+CH3CN+H 145456085 - --
Ile-Asp-Gly 303.143 1.4161 M-H+2Na 91975461 - --
Ile-Asp-Gln 374.1801 1.8033 M+H 145456080 - --
Ile-Ala-Lys-Asp 445.2536 3.7124 M+Na - - --
Ile-Ala-Leu-Arg 471.3169 5.253 M+H - - --
Ile-Abu-OH 324.1321 1.4773 M+H - - --
ISOPRENE 68.0626 4.6645 M+Na 6557 C16521 ko00900,ko01110
Hymecromone 176.0473 5.6061 M+H 5280567 C03081 --
Hygrine 141.1154 2.227 M+Na 440933 C06179 ko00960,ko01100
Hydroxyclomipramine glucuronide 506.182 9.7202 M+Na+HCOOH 131770050 - --
Huperzine R 263.1521 3.6354 M+K 636646 - --
HoPhe-Ser-OH 374.1114 2.7674 M+H - - --
HoPhe-Phe4Cl-OH 468.1088 7.8908 M+H - - --
HoPhe-Phe-OH 434.1478 3.8049 M+H - - --
HoPhe-Met-OH 418.1199 5.083 M+H - - --
HoPhe-His-OH 424.1383 2.8454 M+H - - --
HoPhe-Asn-OH 401.1223 7.5381 M+K - - --
Histidylhistidylarginine 448.2295 8.3047 M+Na 18221373 - --
Histidinyl-Tryptophan 341.1488 3.9425 M+2H-COCH2 6539217 - --
Histidinyl-Asparagine 269.1124 5.8407 M+CH3CN+H 9860193 - --
His-Val-Gln-Arg 538.2976 8.9085 M+Na - - --
His-TyrMe-OH 454.1488 4.6335 M+H-2H2O - - --
His-Tyr-Thr 419.1805 2.939 M+H 145456015 - --
His-Tyr-Ser 405.1648 1.4773 M+H 145456014 - --
His-Tyr-Glu-Asp 562.2023 5.1142 M+Na+K-H - - --
His-Tyr-Glu 447.1754 7.4324 M+H 145456006 - --
His-Tyr-Gln-Asp 561.2183 4.0039 M+Na+CF3COOH - - --
His-Thr-Val 355.1856 2.1321 M+Na 145455984 - --
His-Thr-Phe-Cys-Ala 577.2319 1.9584 M+Na - - --
His-Thr-Lys-Lys 512.3071 8.5351 M+H 145455976 - --
His-Phe-Glu 431.1805 3.6046 M+H 145455932 - --
His-Phe-Gln-Asp 545.2234 4.6179 M+K+NaCOOH - - --
His-Nap-OH 474.1539 4.7874 M+Na+HCOOH - - --
His-Ile-Lys-Arg 552.3496 5.6834 M+H - - --
His-Ile-Arg-Glu 553.2972 9.3158 M+CH3CN+Na - - --
His-HoPhe-OH 438.1539 2.1795 M+CH3CN+H - - --
His-His-Lys 420.2234 8.6282 M+H 71737528 - --
His-Gly-Val-Asp-Lys 554.2813 8.924 M+H - - --
His-Gly-Phe-His-Val 595.2867 11.4758 M+H - - --
His-Glu-Thr 385.1597 1.6155 M-H+2Na 91975825 - --
His-Glu-Phe-Glu 560.2231 6.2892 M+H - - --
His-Glu-Gln 412.1706 4.8189 M+H 10454335 - --
His-Gln-Tyr-Arg 602.2925 8.7338 M+H - - --
His-Gln-Thr 384.1757 3.8965 M+H 145455826 - --
His-Gln-Lys 411.223 9.7047 M+H 145455821 - --
His-Gln-Gln 411.1866 2.0218 M+K+HCOOH 145455815 - --
His-Asp-Lys 398.1914 4.8971 M+H 145455788 - --
His-Asp-His 407.1553 3.8049 M+K 145455785 - --
His-Asp-Asp 385.1234 5.1763 M-H+2Na 145455780 - --
His-Asn-Ile 382.1965 9.5664 M+H 145455768 - --
His-Asn-Asp 384.1393 7.4324 M+HCOO+2H 145455762 - --
His-Asn-Ala-Glu 469.1921 2.1321 M+H - - --
His-Arg-Val 410.239 9.3624 M+H 145455759 - --
His-Ala-Tyr 389.1699 2.0536 M-2H+3K 145455743 - --
Hexythiazox 352.1012 3.3086 2M+Na 4560140 - --
Hexahydroxydiphenic acid 338.0274 1.1576 M+K+NaCOOH 10315050 - --
Hexahomomethionine 233.1449 1.15 M+H 25010766 - --
Heptadecane 240.2817 7.3869 M+CH3CN+Na 12398 C01816 --
Hematoxylin 302.079 3.4641 M+H 10603 - --
Hectochlorin 664.1083 3.6354 M+CH3CN+H 636718 - --
Haloxyfop-methyl 375.0485 3.8444 M+CH3CN+H 50896 C11031 --
Halofenozide 330.1135 3.1852 2M+Na 114994 C18791 --
HPF 424.0947 3.4172 2M+H - - --
Guanosine tetraphosphate adenosine 852.0432 0.602 M+Na 135548351 - --
Guanosine diphosphate adenosine 692.1105 3.2466 2M+3Na-H 135469219 - --
Guanosine 3',5'-bis(diphosphate) 602.957 5.7626 M+K+HCOOH 439450 C01228 ko00230,ko01100
Gnemonol A 696.1995 8.0746 M+H 73156136 - --
Glycosmisate 371.1131 4.8189 M+2Na-H 38356814 - --
Glycerol trisinapate 710.2211 3.7896 M-2H+3Na 5317745 - --
Glycerol 1-myristate 302.2457 10.0142 M+H-H2O 79050 - --
Gly-Tyr-Met 369.1358 1.2185 M+HCOO+2H 102488232 - --
Gly-Lys-Val-Lys-Lys 558.3853 9.1981 M+NH4 - - --
Gly-Lys-Phe 350.1954 5.3754 M+NH4 140026938 - --
Gly-Leu-Asp 303.143 8.1662 2M+NH4 145455646 - --
Gly-Leu-Asn 302.159 4.2326 M+CH3CN+Na 25033457 - --
Gly-His-Tyr 375.1543 1.2034 M+H-CH2 145455634 - --
Gly-Gly-Lys-Pro-Asn 471.2441 11.0386 M+H - - --
Gly-Cys-Val 277.1096 2.5142 M+K+HCOOH 145455606 - --
Gly-Asn-Leu-Arg-Lys 586.3551 8.1049 M+K - - --
Gly-Arg-Val-Arg-Leu 599.3867 8.3201 M+H-C6H8O6 - - --
Gly-Arg-Tyr 394.1965 4.4019 M+H 145455575 - --
Gly-Arg-Ser-Asp-Asp 548.2191 8.0442 M+H - - --
Glutathione Reducedform 307.0838 1.1424 M+H - C00051 ko00270,ko00480,ko01100,ko01240,ko02010
Glutathionate 306.076 6.7235 3M+Na 7048684 - --
Glucoarabin 507.1267 5.4983 M+K 46173881 C17272 --
Glu-Tyr-His 447.1754 3.2159 M+H 145455542 - --
Glu-Tyr-Asn-Lys 552.2544 11.0076 M+H - - --
Glu-Ser-Val-Pro-Glu 559.249 3.8813 M+K - - --
Glu-Pro-Arg 400.207 5.7782 M+H 145455472 - --
Glu-Phe-Pro-Leu-Ser 591.2904 9.1586 M+H - - --
Glu-Met-Thr 379.1413 1.9741 M+H 145455456 - --
Glu-Lys-Leu-Thr-His 626.3388 8.659 M+H - - --
Glu-Leu-Trp 446.2165 4.1875 M-H+2K 101261964 - --
Glu-Leu-Ala-Met-Met 593.2553 8.6282 M+H-CH2 - - --
Glu-Gly-Lys-Tyr-Glu 624.2755 7.4549 M+Na+NH3 - - --
Glu-Gly-Leu-Arg-Gln 601.3184 5.6367 M+H - - --
Glu-Glu-Thr-Val-Tyr 639.2752 10.2152 M+H - - --
Glu-Gln-Lys-Asp-Arg 674.3348 7.814 M+H - - --
Glu-Asp-Thr-Glu 492.1704 4.4019 M+H - - --
Glu-Asp-Asn 376.123 1.4007 M+K+HCOOH 145455331 - --
Glu-Arg-His-Asp 555.2401 3.0304 M+H - - --
Gln-Val-Leu-Arg 514.3227 9.5194 M+H - - --
Gln-Tyr-His 446.1914 0.8813 M+H 137333779 - --
Gln-Phe-Glu-Lys 550.2751 6.6315 M+H - - --
Gln-His-Phe-Arg 586.2976 2.0851 M+H - - --
Gln-Glu-Ser-Gln-Asp 605.2293 4.2326 M+H+HCOOH - - --
Gln-Glu-Asp 390.1387 3.6661 M+H 145455050 - --
Gln-Gln-Gln-Glu-Gln 659.2875 11.0255 M+ - - --
Gln-Gln-Gln 402.1863 11.2549 M+H 145455035 - --
Gln-Gln-Asn 388.1706 11.1012 M+H 145455032 - --
Gln-Cys-Tyr 412.1417 8.9941 M+H 145455028 - --
Gln-Cys 249.0783 4.5556 2M+Na 54471413 - --
Gln-Arg-Ala 373.2074 3.5107 M+H 145454961 - --
Gln-Ala-Glu-Asp 461.1758 5.2836 M+H - - --
Glaucescen bisbibenzyl A 656.3138 7.4549 M+H 10919413 - --
Glafenine 372.0877 7.9062 M+HCOO+2H 3474 - --
Gladiatoside C2 566.1424 7.5765 M+K 10769313 - --
Ginnalin A 468.0904 0.8049 M+H 5318457 - --
Gingerglycolipid A 676.367 7.4624 M+Na 10349562 - --
Gentiobiosyloleandrin 900.4355 5.1455 M+Na - - --
Genistein 7-gentiobioside 594.1585 2.4673 M+H 90657741 - --
Gala1-3[Fuca1-2]Galb1-3GlcNAcb-Sp 760.2862 2.3054 M+H - - --
GalNAc1-3Gal1-4Gal1-4GlcNAcSp 817.3077 3.5421 M+H-COCH2 - - --
Gal(1-3)[Fuc(1-2)]Gal(1-4)GlcSp 719.2596 2.5062 M+H-2H2O - - --
GHRP-2 817.4275 3.2159 M+H 6918245 - --
Fostamatinib 580.1483 3.1699 M+H+NH3 11671467 - --
Formylisoglutamine 174.0641 8.9707 2M+Na 20802017 - --
Foetidin 382.2144 10.6628 M+Na 15945065 - --
Fluorene 166.0783 5.8864 2M+Na 6853 C07715 ko01100
Flucythrinate 451.1595 2.0536 M-2H+3K 50980 C14524 --
Flubendazole 313.0863 6.6622 M+NH4 35802 - --
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside) 486.1162 7.3829 M+ 11953833 C04385 --
Flavanone 224.0837 6.7693 M+HCOO+2H 10251 C00766 --
Fimasartan 501.2311 4.3711 M+H+HCOOH 9870652 - --
Feruloylcholine 280.1549 3.386 M+Na 131751314 - --
Ferroheme a(2-) 850.3394 5.7469 M+Na 51351745 - --
Ferrocytochrome 604.1774 3.7512 M+H+HCOOH 439347 - --
FerrioxamineE 653.2598 4.7413 M+Na 131875639 - --
Fenuron tca 325.9992 7.3849 M+H+Na 20565 C19077 --
Fentrazamide 349.1306 6.4201 M+K 3081363 C18501 --
Fenethylline 341.1852 4.2326 M+H 19527 - --
Fendiline 315.1987 2.5369 M+H 3336 - --
Febuxostat 316.0882 5.8096 M+H 134018 - --
Farnesyl Thiosalicylic Acid Amide 357.2126 6.367 M+H 25187973 - --
FMRF Amide Related Peptide 964.5355 8.7848 M+Na - - --
FFA(18:5) 274.1933 8.1214 M+H - - --
FE-Coproporphyrin III 704.157 3.8662 M+Na+HCOOH 70678925 - --
Eupatorin 344.0896 4.5951 M+HCOO+2H 97214 - --
Etoposide 3',4'-Quinone 572.153 2.0694 2M+Na+3K-H 76320713 - --
Ethylnitronate 74.0242 1.8974 2M+H 5748355 C18091 --
Ethyl alpha-linolenate 306.2559 8.3201 M+HCOO+2H 5367460 - --
Ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate 520.1581 4.4019 M+H-C6H10O5 11692123 - --
Ethoprophos 242.0564 4.726 M+H 3289 C18687 --
Etherolenic acid 292.2038 8.1201 M+Na 23724709 - --
Ethamoxytriphetol 419.246 3.123 M+K+CF3COOH 6222 C14596 --
Erythromycin D 703.4507 10.1537 M+H-H2O 24755489 C06633 ko01100,ko01110
Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside) 656.1564 7.3091 M+H 5396 - --
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin 864.1902 3.2312 M+H 14015928 - --
Ent-cassa-12,15-dien-2beta,3beta-diol 304.2402 8.3047 M+HCOO+2H 131801250 C21829 --
Ent-cassa-12,15-dien-2-one 286.2297 11.1001 M+HCOO+2H 131801251 C21828 --
Enicoflavine 211.0845 3.6354 M+CH3CN+Na 5281564 C09946 --
Endothal-disodium 230.0167 2.2737 M-2H+3Na 8519 C18724 --
Enalaprilat butyl tert-butyl diester 460.2937 1.4415 M+K - - --
Ecklonialactone A 290.1882 6.6251 M+H 23428255 - --
E-Phenylitaconyl-CoA 955.1626 3.8049 M+K 5281546 C09818 ko01100
Dynorphin B (6-9) 605.3398 9.3158 M+Na+NaCOOH 53481557 - --
Dye X-16295-48-D 519.1246 5.3602 M+H - - --
Dukunolide B 498.1526 2.3515 M+H 73820466 - --
Drinabant 496.0591 3.4486 M+H 10278470 - --
Doramapimod 527.2896 9.2217 M+H 156422 - --
Dolastatin 12 968.5947 11.3943 M+H 21603517 - --
Disialyllactose 924.307 5.3451 M-2H+3Na 45266862 - --
Diquafosol 789.9938 0.602 M+H 148197 C06198 ko00240,ko01100
Dioonflavone 622.1839 0.9348 M+Na 3336566 - --
Dioctyl phthalate 390.277 11.4563 M+H 8346 C14227 --
Dinitrogen trioxide 75.9909 0.4101 M+K 61526 - --
Dimethylsqualene 438.4226 6.554 M-2H+3K 90657958 - --
Dimethyl phthalate 194.0579 2.5834 M+H 8554 C11233 --
Diisooctyl phthalate 390.277 0.3389 M+Na 33934 C14577 --
Diisononyl phthalate 418.3083 8.3359 M+CH3CN+H 590836 C15221 --
Dihydroxyphenylalanine 197.0688 1.7401 M+Na+HCOOH 6971033 - --
Dihydrotetrabenazine 319.2147 2.0851 M+Na 123836 - --
Dihydrorhodamine 123 346.1317 2.4675 M+Na+HCOOH 105032 - --
Dihydrophloroglucinol 128.0473 1.631 M+H-H2O 361 C06719 --
Dihydronaringenin-O-sulphate 354.0409 2.0536 3M+Na+2K-H 122231132 - --
Dihydrogeranylgeranyl diphosphate 452.2093 5.8713 M+K 25244492 C17439 --
Dihydroferulic acid 4-O-glucuronide 372.1056 2.227 2M+2K-H 190069 - --
Dihydrocaffeic acid 3-O-glucuronide 358.09 0.9501 2M+2Na-H 49844972 - --
Dihomo-g-Linolenic Acid-d6 312.2935 7.8371 M+Na+HCOOH - - --
Difenacoum 444.1725 4.3558 M+K 54676884 C16807 --
Diethyl phthalate 222.0892 9.6126 M+H-H2O 6781 C14175 --
Dicyclohexylamine 181.183 6.5695 M+HCOO+2H 7582 C14686 --
Dibutyl adipate 258.1831 3.8049 M+K+CF3COOH 7784 C14253 --
Dibenzepin 295.1685 3.2931 2M+Na 9419 - --
Diaminobutyryl-citryl-ethanolamino-alpha-ketoglutarate 461.1282 10.338 M+K 46926271 - --
Diacetylchitobiose-6'-phosphate(2-) 502.12 5.9028 M+H+HCOOH 46926222 - --
Diacetyl-10-gingerdiol 436.2825 5.2376 M+NH4 - - --
Dethio-tetra(methylyhio)chetomin 770.2049 3.5107 M+Na 16040180 - --
Desulfoglucotropeolin 329.0933 3.4321 M+H 11953793 C01069 ko00966,ko01110,ko01210
Desmethyldescarbamoylnovobiocin 555.2104 6.414 M+H 54691349 - --
Desmethylcitalopram 310.1481 11.4253 M+H 162180 C16608 --
Desmethylastemizole 444.2325 5.6991 M+H 155805 - --
Deoxypumiloside 496.1846 3.7434 M+K+HCOOH 46173817 - --
Deoxy-Cyclochlorotine 555.1651 4.3711 M+H-CO 145720578 - --
Delphinidin-3-O-(6-p-coumaroyl)glucoside 611.1401 2.227 M+Na 15922818 - --
Delphinidin 3-lathyroside 5-glucoside 759.1984 4.649 M+ 74818467 - --
Delphinidin 3-(6''-malonylglucoside) 5-glucoside 713.1565 3.6814 M+ 11972332 - --
Dehypoxanthine futalosine 296.0896 8.0594 M+H-H2O 25137931 C17010 ko00130,ko01100,ko01110,ko01240
Deguelin 394.1416 9.8131 M+K+HCOOH 107935 C10417 --
Deacetoxyvindoline 398.2206 10.655 M+K+CF3COOH 439783 C02673 ko00901,ko01110
DL-Propargylglycine 113.0477 2.2426 M+H 95575 - --
DL-Arginine 174.1117 0.743 M+K 232 C02385 --
DG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) 610.4597 11.3788 M+NH4 53478150 - --
DG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)/0:0) 612.4754 11.0925 M+H-H2O 14275411 - --
DG(18:1(9Z)/18:3(6Z,9Z,12Z)/0:0) 616.5067 9.6432 M-H+2K 14275403 - --
DG(18:1(11Z)/18:3(6Z,9Z,12Z)/0:0) 616.5067 10.6942 M-H+2K 53478066 - --
D-threo-3-methylmalic acid 148.0372 8.4503 M+K 440891 C06031 ko00660
D-glycerate 105.0188 1.5385 M+H-CO 5460358 - --
D-erythrulose 1-phosphate 200.0086 8.4581 M+Na+HCOOH 152153 C21285 --
D-Mannosamine 179.0794 2.2269 M+H 440049 C03570 --
D-Kynurenine 208.0848 3.355 2M+NH4 846 C01718 --
D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose 504.169 3.4641 M+K+HCOOH 440660 C05404 ko00052,ko01100
D-Arabinono-1,4-lactone 148.0372 1.6776 M+H 17723 C00652 ko00053,ko01100
Cytarabine 243.0855 1.1424 M+H 596 - --
Cystine 240.0238 1.081 M+Na 595 C01420 --
Cysteinyl-Phenylalanine 268.0882 3.4952 M+H-H2O 18218198 - --
Cysteinyl-Asparagine 235.0627 5.3143 M+CH3CN+H 18218192 - --
Cys-Tyr-Asn 398.126 7.1547 2M+K 145454915 - --
Cys-Trp-Ser 394.1311 2.2737 M+H 71472180 - --
Cys-Thr-Val 321.1358 7.5841 2M+Na 145454900 - --
Cys-Phe-Phe 415.1566 4.9279 M+H+CF3COOH 101732670 - --
Cys-Phe-Asn 382.1311 8.8162 M+HCOO+2H 145454839 - --
Cys-Phe 268.0882 10.7571 M+H 18218198 - --
Cys-Met-Ala 323.0973 4.8724 2M+K 145454825 - --
Cys-Lys-Lys 377.2097 2.1321 M+Na+CF3COOH 9842707 - --
Cys-Leu-Thr 335.1515 2.2586 M+H 145454805 - --
Cys-His-Leu 371.1627 2.8925 M+H 145454761 - --
Cys-His-His 395.1376 0.8507 M+Na 129730825 - --
Cys-Gly-Glu 307.0838 0.8507 M+H 145454743 - --
Cys-Glu-Phe 397.1308 2.6918 M+H 145454731 - --
Cys-Gln-Trp 435.1576 2.5522 M+K 71472428 - --
Cys-Gln-Leu 362.1624 4.8502 M-H+2Na 145454712 - --
Cys-Asp-His 373.1056 6.165 M+H 145454676 - --
Cys-Asn-His 372.1216 3.0304 2M+Na 145454661 - --
Cys-Arg-Phe 424.1893 10.2612 2M+K 145454648 - --
Cymathere lactone 290.1882 10.0298 2M+H - - --
Cyclocreatine 143.0695 2.1637 2M+K 2896 - --
Cyanopeptolin S 925.4215 4.6022 M+Na+NH3 23724558 - --
Cyanolide A 832.482 9.7047 M+Na 46186625 - --
Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside 711.1409 5.207 M+K+NH3 23724737 - --
Cyanidin 3-(6''-ferulylglucoside) 5-glucoside 787.2086 3.5891 M+H-C6H10O5 131752264 - --
Curtisian N 496.1369 8.5507 M+H 10051500 - --
Curtisian M 582.1737 5.8096 M+Na+CF3COOH 10460895 - --
Curtisian E 672.2207 3.4796 M+3H-CH3 21576510 - --
Curcumin dimer 1 734.2363 8.1049 M+Na 100972288 - --
Coumermycin D 895.3011 7.3522 M+H 54691353 C12480 ko01110
Coumermic acid 547.1227 9.8801 M+Na 54691352 C12479 ko01110
Coumachlor 342.0659 5.7782 2M+Na 54682651 C16805 --
Corynantheal 294.1732 4.8971 M+CH3CN+Na 12304043 - --
CoM-S-S-CoB(4-) 479.0143 1.4007 M+H 25246009 - --
Clozapine N-oxide 342.1247 7.4324 M+HCOO+2H 135445691 - --
Clomipramine N-Oxide 330.1499 6.6005 2M+H 29976360 - --
Clofoctol 364.1361 2.1164 M+2K-H 2799 - --
Clofazimine glucuronide 664.1492 1.6621 M+H+NH3 131770043 - --
Clobenpropit 308.0862 10.7729 2M+NH4 2790 C17934 --
Clemastinefumarate 459.1813 4.5402 M+K+HCOOH 23724780 - --
Cinncassiol C1 19-glucoside 542.2363 5.8561 M+H+NH3 131751676 - --
Chrysosplenetin 374.1002 6.8912 2M+H 5281608 C10030 --
Chrysoeriol 7-O-(6''-malonyl-glucoside) 548.1166 4.4174 M+H 131752190 - --
Chrysoeriol 7-O-(3'',6''-di-O-E-p-coumaroyl)-beta-D-glucopyranoside 754.1898 4.4174 M+Na 21576514 - --
Chrysin 7-O-beta-galactopyranuronoside 430.09 6.3513 2M+2Na-H 5315848 - --
Chromozym-tPA 576.2115 7.8755 M+Na+NaCOOH 69588223 - --
Chlozolinate 331.0014 2.5369 M+HCOO+2H 51574 C10979 --
Chlorsulfuron 357.0299 2.8925 M+Na 47491 C05071 --
Chloroprene 88.008 5.6522 3M+H+Na 31369 C19502 --
Ceritinib 557.2227 4.5556 M+Na 57379345 - --
Cembrene C 272.2504 7.8908 M-2H+3K 14336535 C20922 --
Cellobiose 342.1162 2.4281 M+CH3CN+Na 294 - --
Cassigarol G 484.1158 8.963 M+H-C3H2O3 10005549 - --
Cartormin 575.1639 5.083 M+K+CF3COOH 131751684 - --
Cartap 237.0606 4.294 2M+H 27159 C11080 --
Carnitine ph-C1 265.1314 3.3395 M+Na+HCOOH - - --
Carnitine C9:0(2,6-Dimethylheptanoyl carnitine) 301.2253 4.1418 M-2H+3K 53477823 - --
Carnitine C8:1(2-Octenoylcarnitine) 285.194 3.5264 M+CH3CN+Na 70679121 - --
Carnitine C7-OH 289.1889 1.9584 M-2H+3K - - --
Carnitine C4:DC 261.1212 1.9741 M-2H+3Na - - --
Carnitine C21:3 451.3298 5.1455 M+H-C6H10O5 - - --
Carnitine C18:3-OH 437.3141 5.3905 M+CH3CN+Na - - --
Carnitine C16:3 393.2879 5.7939 M-2H+3K - - --
Carnitine C12-OH 359.2672 6.4166 M+ - - --
Carnitine C11:1 327.241 5.5136 M-2H+3K - - --
Carnitine C11:0(4,8-Dimethylnonanoylcarnitine) 329.2566 5.4983 M-2H+3K 53477801 - --
Carnitine C10:1-OH 329.2202 4.0676 M-2H+3Na 53481699 - --
Carminomycin(1+) 514.1713 4.1178 M+H 86289112 - --
Carmine 492.0904 2.7218 M+H-H2O 14749 - --
Card-20(22)-enolide, (3beta,5alpha)- 698.3514 11.1155 M+Na 348483 - --
Carboxin 235.0667 4.7566 2M+Na 21307 C11255 --
Capsianoside VI 922.4773 9.8672 M+H-H2O 131752567 - --
Capmatinib 412.1448 1.8974 3M+H+Na 25145656 - --
Cannabisin G 624.2472 5.9946 M+H 10438919 C17911 --
Canertinib 485.163 3.1075 M+Na 156414 - --
Calcein 622.1435 5.4281 M+H 65079 - --
Caffeic acid phenethyl ester 284.1049 3.355 2M+NH4 5281787 C10484 --
CTP trianion 479.961 2.1795 M+H 42609798 - --
CID 74977692 444.1056 3.8202 M+H 74977692 - --
CID 74977560 418.09 6.9375 M+H 74977560 - --
CID 73157798 654.1068 8.8317 M+H 73157798 - --
CID 53475321 472.1666 10.1845 M+K 53475321 - --
CDP-N-methylethanolamine 460.076 1.4314 M-2H+3Na 440026 C03486 --
CDP-DG(a-13:0/a-13:0) 869.4204 8.3353 M+H 131822700 - --
Biuret 103.0382 1.1576 M+CH3CN+Na 7913 C06555 ko01100
Bisphenol AF 336.0585 3.4952 2M+Na 73864 C14350 --
Bis(glutathionyl)spermine disulfide 778.3466 3.4796 M+K 24892795 - --
Bis(5-hydroxynoracronycine) 646.2315 5.2223 M+H 10532237 - --
Bis((5-fluoropyridin-3-YL)methyl)amine 235.0921 8.1662 M+Na 46739182 - --
Biotin-X-NHS 454.1886 10.3267 M+K 5063989 - --
Bindarit 324.1474 3.6201 M-H+2Na 71354 - --
Betaine 117.079 0.4464 M+H 247 C00719 ko00260,ko01100,ko02010
Benzylglucosinolate aglycone 244.9816 1.5385 M+H+HCOOH 123131578 - --
Benzoylagmatine 234.1481 9.5973 M+K 439689 C02253 --
Bensulfuron-methyl 410.0896 2.6306 M+H 54960 C10937 --
Benazeprilat 396.1685 4.4946 M+H 5463984 - --
Bay-41-8543 420.1822 9.4881 M+H 9953906 - --
Barban 257.001 0.9888 M-H+2Na 7551 C19059 --
Barbamide 462.0519 2.2426 M+H 11465376 - --
BUTHIDAZOLE 256.0994 3.4015 2M+2Na-H 41462 C19112 --
Avermectin B2b aglycone 588.3298 8.9707 M+K 11953970 C11955 --
Avermectin B1b aglycone 570.3193 10.5844 M+H-H2O 11953977 C11963 ko01100,ko01110
Avermectin A1b monosaccharide 728.4136 11.3013 M+H 11953980 - --
Avermectin A1a monosaccharide 742.4292 10.8044 M+H 11953992 - --
Avermectin A1a aglycone 598.3506 6.953 M+H-CO2 11953990 C11980 ko01100,ko01110
Aurachin Re 395.246 2.0058 2M+3Na+K-H 25188767 - --
Asparagylalanine 203.0906 2.1479 M+Na 18218175 - --
Asp-Val-Met 363.1464 3.1075 M+ 145454618 - --
Asp-Val-Asn-His-Phe 630.2762 9.3937 M+H - - --
Asp-Tyr-Asp-Asn-Phe 672.2391 6.3202 M+H - - --
Asp-Trp-Ser 406.1488 3.8965 M+K+HCOOH 145454587 - --
Asp-Trp-Asp 434.1438 4.0015 M+CH3CN+Na 145454577 - --
Asp-Thr-Gly-Thr-Ile 505.2384 10.9295 M+H - - --
Asp-Ser-Ile 333.1536 1.7716 M+H 145454549 - --
Asp-Met-Leu-Asp-Leu 605.2731 0.8354 2M+3Na+K-H - - --
Asp-Met-Gln 392.1366 3.5107 M+H 145454507 - --
Asp-Lys-Tyr-Asp 539.2227 4.68 M+H - - --
Asp-Lys-Ser-Cys-Ala 522.2108 7.7064 M+H+Na - - --
Asp-Leu-His-Ala-His 591.2765 3.6431 M+H-CH3 - - --
Asp-Leu-Glu-Asp 490.1911 4.7874 M+ - - --
Asp-Ile-Ile 359.2056 3.5891 M+H 145454467 - --
Asp-His-Phe-Asp 532.1918 6.103 M+H - - --
Asp-Gln-Ile 374.1801 11.1155 M+H 145454410 - --
Asp-Gln-Asn-Asp 490.166 9.0174 M+H - - --
Asp-Asp-Glu 377.107 7.5229 M+HCOO+2H 10362211 - --
Asp-Asp-Asn-Arg-Glu 647.2511 5.9946 M+ - - --
Asp-Asp-Ala 319.1016 2.4752 2M+Na 91975430 - --
Asp-Asn-Gly-Asn-Phe 565.2132 10.6628 M+H - - --
Asp-Asn 247.0804 2.5062 2M+K - - --
Asp-Arg-Tyr 452.2019 4.6022 M+H 91975563 - --
Asn-Val-Ile-Glu 473.2486 5.2742 M+H - - --
Asn-Tyr-Glu-Asp 539.1864 3.4486 M+H - - --
Asn-Thr-Glu 362.1438 1.1271 M+H-CH2 9947064 - --
Asn-Ser-Glu-Asp-Thr 564.2027 5.8561 M+H - - --
Asn-Phe4Cl-OH 421.0677 2.5369 M+Na - - --
Asn-Met-Met 394.1345 3.5421 M+H 145454208 - --
Asn-Leu-Pro-Ile-Asn 569.3173 9.1586 M+H - - --
Asn-Leu-Pro-Ala-Lys 541.3224 8.3353 M+H - - --
Asn-Ile-Phe-Lys 520.3009 9.1745 M+H - - --
Asn-His-Asp 384.1393 9.572 M+HCOO+2H - - --
Asn-Glu-Thr-Glu 491.1864 5.4058 M+H - - --
Asn-Gln-Gln 388.1706 3.3086 M+H 145454081 - --
Asn-Cys-Ser 322.0947 5.3602 2M+Na 50899481 - --
Asn-Cys-Phe 382.1311 3.7896 M+H 145454073 - --
Asn-Asn-Phe-Ser-Lys 608.2918 9.3937 M+H - - --
Asn-Abu-OH 325.091 4.3093 M+ 134826306 - --
Aristoloin II 599.2883 5.821 M+H 101260746 - --
Arginylasparagylarginine 444.2557 2.2426 M+H 18218633 - --
Arginyl-Histidine 311.1706 5.7939 M+H 9815197 - --
Arginyl-Cysteine 277.1209 2.2737 M+ 9943513 - --
Arg-Val-Ser-Leu-Asp 588.3231 10.9921 M+H - - --
Arg-Val-Ile-Trp-Gly 629.3649 8.2123 M+H - - --
Arg-Val-Glu 402.2227 6.3322 M+H+NH3 135100 - --
Arg-Val-Arg 429.2812 4.8971 M+Na+CF3COOH 10181049 - --
Arg-Tyr-Ala-Arg 564.3132 8.3047 M+Na - - --
Arg-Trp-Tyr 523.2543 5.7469 M+H 145453972 - --
Arg-Thr-Trp 461.2387 2.3363 M+H 145453959 - --
Arg-Thr-Lys-Arg 559.3554 10.4607 M+H - - --
Arg-Ser-Tyr 424.207 10.2612 M+H 145453944 - --
Arg-Phe-Thr 422.2278 7.3252 M+H 145453914 - --
Arg-Phe-Arg 477.2812 8.0897 M+H 10205893 - --
Arg-Leu-Val-Glu 515.3067 6.227 M+H - - --
Arg-Leu-Met 418.2362 1.9741 M+H 145453871 - --
Arg-Leu-Lys-Trp 601.37 8.0746 M+K+NH3 - - --
Arg-Leu-Ile 400.2798 9.0801 M+H 145453870 - --
Arg-Ile-Val-Leu-Val 598.4166 8.2404 M+H - - --
Arg-Glu-Lys-Asp-Lys 674.3711 4.7106 M+ - - --
Arg-Glu-Ala-Asp-Ile 602.3024 10.7729 M+H - - --
Arg-Gln-Ala 373.2074 3.8813 M+H 145453788 - --
Arg-Asp-Ile 402.2227 10.2612 M+H 145453764 - --
Arg-Asn-Leu-Phe-Gly 605.3285 3.2312 M+K - - --
Arg-Asn-Glu 417.1972 3.8509 M+H 145453744 - --
Arg-Arg-Phe 477.2812 8.0897 2M+H 52943436 - --
Arg-Arg-Lys-Ser-His 682.3987 10.5376 M+ - - --
Arbutin 6-phosphate 352.0559 6.0875 M+HCOO+2H 440937 C06187 ko00010
Arachidonic acid-biotin 548.3284 10.0608 M+Na 146156686 - --
Aquifoliunine EII 721.2582 8.0973 M+H+HCOOH 74822352 - --
App-chminaca 404.2212 2.2737 M+H 44206137 - --
Apixaban 459.1907 0.8354 M+H 10182969 - --
Ansamitocinoside P-3 782.3029 8.4657 M+H 56928171 C20139 ko01110
Ampiroxicam 447.11 10.4032 M+NH4 2176 - --
Ametryn 227.1205 1.9899 M+Na+HCOOH 13263 C18700 --
Ameltolide 240.1263 2.5062 M+K+HCOOH 13086 C11485 --
Allidochlor 173.0607 2.2737 M+CH3CN+Na 7157 C19043 --
Albendazole-2-aminosulfone 239.0728 7.7449 2M+H 88125 C16627 --
Albendazole oxide 281.0834 8.8779 2M+H 83969 C02809 --
Albanin H 840.3146 8.375 M+3Na-H 131751486 - --
Alatanin C 817.2191 4.5934 M+ 44256751 - --
Ala-Val-His-Val-Lys 552.3384 9.4251 M+H - - --
Ala-Tyr-Ala-Glu-Ala 523.2278 5.5596 M+H - - --
Ala-Trp-Leu 388.2111 3.2931 2M+Na 54533129 - --
Ala-Pro-Trp 372.1798 5.3754 M+H 101118241 - --
Ala-Pro-Glu 315.143 7.4324 M+K+NH3 44408970 - --
Ala-Pro-Asp 301.1274 9.3002 M+CH3CN+H 145453657 - --
Ala-Met-Gly 277.1096 3.2159 2M+K 100953039 - --
Ala-Leu-Val-Lys-Ala 500.3322 8.6017 M+H - - --
Ala-Leu-Ala-Pro-Lys 498.3166 8.8932 M+H - - --
Ala-Leu-Ala 273.1689 3.7896 2M+Na 7016119 - --
Ala-Ile-Tyr 365.1951 8.1508 M+HCOO+2H 145453612 - --
Ala-His-Phe-Asp 488.2019 6.7845 M+H - - --
Ala-His-Leu-Asp 454.2176 10.3533 M+H - - --
Ala-His-Ala 297.1437 2.1953 M+Na 7019972 - --
Ala-Glu-Lys-Ala 417.2223 7.0708 M+H - - --
Ala-Glu-Cys 321.0995 3.2931 M+ 145453573 - --
Ala-Cys-Gly 249.0783 4.0349 2M+K 71464690 - --
Ala-Asp-Phe-Asp 466.17 4.7874 M+CH3CN+H - - --
Ala-Asn-His-Asp 455.1765 3.0149 M+H - - --
Ala-Asn-Asp 318.1175 5.5443 M+K+HCOOH 145453519 - --
Aerobactinate(3-) 561.2044 1.9899 M+Na 25244827 - --
Actarit 193.0739 11.0694 M+HCOO+2H 2018 - --
Acridinium NHS ester 482.1478 3.3163 M+Na+HCOOH - - --
Acetoxy-8-gingerol 364.225 1.4007 M-2H+3K - - --
Aceclofenac 353.0222 2.5067 M+NH4 71771 - --
Acacetin 7-diglucuronide 636.1326 3.6814 M+H 11968442 - --
Abu-Ser-OH 298.0801 2.5522 2M+K - - --
Abu-Met-OH 342.0886 2.321 2M+K - - --
Abu-Ala-OH 282.0852 5.4531 2M+K - - --
APMF-Glu 375.1794 7.6911 M+CH3CN+Na 74428095 C21070 ko01100,ko01240
AGC 299.1555 4.2326 M-H+2K 10063341 - --
ADP-D-ribose 559.0717 4.1089 M-2H+3Na 33576 - --
AAQLGFK/2_0 733.4123 4.8815 M+H - - --
9-Oxooctadeca-10,12,15-trienoic acid 292.2038 6.4297 M+H 3017510 - --
9-Hydroxyphenanthrene 194.0732 7.356 M+CH3CN+Na 10229 C11430 --
9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione 422.1283 3.8356 3M+2Na 11954084 - --
9-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-10,17-dihydroxy-6,6,19-trimethyl-4,7-dioxa-19-azapentacyclo[9.8.0.0(2),.0(3),.0(1)(3),(1)]nonadeca-1(11),2(8),9,13(18),14,16-hexaen-12-one 662.2264 7.4474 M+H-H2O 131838922 - --
9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium 299.0992 2.2426 2M+K 23724732 C16352 ko00232,ko01100,ko01110
9,10-Epoxy-18-hydroxy-octadecanoic acid 314.2457 7.3252 M+H-H2O 9818312 C19620 ko00073
9,10-Dihydroxystearic acid 316.2614 10.5688 M+Na 89377 C19622 ko00073
8-iso Prostaglandin F2d4 358.2657 10.4032 M+H-H2O - - --
8-[5-(5,7-Dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 568.1006 9.8131 M+H 131836665 - --
8-[5-(5,7-Dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one 554.0849 8.5506 M+H 24936074 - --
8-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 734.1847 7.2942 M+H 131835491 - --
8-[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 560.1682 3.5891 M+ 131838775 - --
8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol 430.2567 5.7147 M+H-CH3 44715535 - --
8-Methylthiooctyl-desulfoglucosinolate 397.1593 1.1576 M+Na 49859709 - --
8-C-Glucosylnaringenin 434.1213 9.7978 M-2H+3Na 23724768 - --
8,12-bis(2-carboxyethyl)-19-formyl-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ab-1,15(21H)-dione 608.2271 5.0212 M+K+NaCOOH 126961076 - --
7-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyphenyl}-11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 679.151 4.4483 M+ - - --
7-chloro-2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-6-methoxy-4H-chromen-4-one 394.0455 9.9677 3M+Na+2K-H 131839338 - --
7-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5,7-dioxoheptanoate 918.1183 3.2159 M+H 25246101 - --
7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-oxo-1H-isochromene-3-carboxylic acid 382.0536 3.0459 3M+2H 131834944 - --
7-[(2R)-3-hydroxy-2-(3-hydroxy-5-methylnon-1-enyl)-5-oxocyclopentyl]-3-methoxyheptanoic acid 412.2825 9.3624 M+H-H2O 57370058 - --
7-Oxosteroid 274.2297 6.8178 M+ 439595 C01881 --
7-O-Acetylbaccatin III 628.252 7.1857 M+Na 15450031 - --
7-Nitroindazole 163.0382 3.0304 2M+Na 1893 - --
7-Hydroxychlorpromazine 334.0907 9.2845 2M+K 16414 - --
7-Hydroxy-8-O-methylaloin B 448.1369 5.9018 2M+K 131751175 - --
7-Formyldehydrothalicsimidine 411.1682 1.2488 M+Na 100952373 - --
7-Ethyl-10-(4-amino-1-piperidino)carbonyloxycamptothecin 518.2165 2.7218 M-H+2K 11756356 C16543 --
7-Ethoxyresorufin 241.0739 11.0694 M+H 3294 C13630 --
7-Ethoxycoumarin 190.063 3.4796 M+HCOO+2H 35703 C11052 --
7-Epi-cylindrospermopsin 415.1162 3.0612 M+Na 42628600 - --
7-Deoxyloganetic acid 198.0892 6.6468 M+K+HCOOH 25203533 C20789 ko00902,ko01110
7-Amino-9alpha-methoxymitosane 334.1277 3.2931 M+Na 351727 - --
7-(6-Oct-1-enyl-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl)hept-5-enoic acid 332.2464 3.5107 M+K 53394200 - --
7-(3,4-dihydroxy-5-methoxyphenyl)-6,11-dihydroxy-3-(4-hydroxyphenyl)-2lambda8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 433.0923 6.6958 M+CH3CN+H - - --
7,8-dimethoxy-2-(2-methoxyphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 490.1475 2.1479 M+H 22524297 - --
7,8-dihydro-D-neopterin 2',3'-cyclic phosphate 317.0525 8.8779 M+H-H2O 135911932 C20567 ko00790,ko01100
7,8-Dihydromonapterin 3-triphosphate 494.9957 3.8813 M+CH3CN+H 135398606 C21094 ko00790
7,3',4'-Trihydroxyethylquercetin 434.1213 3.4796 M-H+2Na 57838138 - --
7,2,2'-Trihydroxy-4',5'-methylenedioxyisoflav-3-ene 302.079 4.8345 M+H 129320482 - --
7,2'-Dihydroxy-4'-methoxyisoflavanol 288.0998 4.8815 M+NH4 23724655 - --
7,2'-Dihydroxy-4',5'-methylenedioxyisoflavan 286.0841 4.8502 M+CH3CN+H 91820221 - --
7(1)-Hydroxychlorophyllide a 630.2329 5.5289 M+Na 24755536 - --
7',8'-Dihydro-8'-hydroxyreticulataxanthin 490.3447 10.338 M+H-H2O 131752545 - --
6beta-Chloro-4aalpha,5alpha,7alpha-trihydroxy-7-methyl-1,4a,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-1alpha-yl beta-D-glucopyranoside 398.098 5.4983 M+2H 12311244 - --
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 594.1221 0.82 M+Na+HCOOH 131833632 - --
6-{[4-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-12-yl)-6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 838.2585 6.196 M+K 131838927 - --
6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 428.0955 2.6993 M+H-C4H8 131834988 - --
6-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 518.1483 2.0058 M-H+2Na 131832093 - --
6-{[2-(2,4-dihydroxyphenyl)-3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 598.205 6.1674 M+Na+HCOOH 131835875 - --
6-{[2-(2,4-dihydroxyphenyl)-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4-oxo-4H,8H-pyrano[2,3-f]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 614.1999 6.3586 M+H-H2O 131835667 - --
6-{[2-(1,2-dihydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 454.1111 2.8299 2M+Na 131836925 - --
6-{[2,2-dimethyl-6-(3-oxo-3-phenylprop-1-en-1-yl)-2H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 482.1577 5.2155 M+ 131832380 - --
6-{[(16S)-5,7-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 680.2979 8.9396 M+H-H2O 131833937 - --
6-{5-carboxy-2-hydroxy-3-[2,4,5-trihydroxy-3-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 666.0704 8.427 M+H-H2O 131834694 - --
6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 666.2676 8.6282 M+H-H2O 131835911 - --
6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 680.2469 8.1816 M+H 131836069 - --
6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 664.252 7.5841 M+K+HCOOH 131836066 - --
6-{4-[12-(3,4-dihydroxyphenyl)-8,13-dihydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0(2),]tetradeca-1(10),2(7),8-trien-6-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 628.1428 4.0039 M+H-C2H4 131831438 - --
6-{3,5-dihydroxy-4-methoxy-2-[3-(3-methoxyphenyl)-2-oxopropanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 508.1217 6.953 M+Na+HCOOH 131835087 - --
6-{3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoyl]-6-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 524.1166 3.2312 M+K 131835080 - --
6-{2-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 532.1581 5.161 M+H-H2O 131832844 - --
6-{2-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-hydroxy-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 748.2367 5.161 M+Na 131832617 - --
6-{2,6-dihydroxy-4-[({6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0,.0(1),(1)]tricosa-4,6,8,10,12,14-hexaen-21-yl}oxy)carbonyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 810.1127 8.7221 M+H 131837303 - --
6-deoxy-6-sulfo-D-fructofuranose 1-phosphate 323.9916 0.6638 M+K 86289122 C20831 --
6-[hydroxy-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxybenzaldehyde 401.1475 6.7082 M+K 90658720 - --
6-[[10-Butanoyl-3-hydroxy-6-(2-hydroxypropyl)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 566.1999 3.1075 M+H 131836308 - --
6-[4-[3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-6-[(E)-4-hydroxy-3-methylbut-2-enyl]-4-oxochromen-2-yl]-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 682.2625 5.3372 M+H-H2O 131835968 - --
6-[4-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 736.1851 4.0829 M+H 131833703 - --
6-[4-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 752.18 3.3705 M+H 131833673 - --
6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 462.1162 7.2477 M+ 131839404 - --
6-[2-[[5-[4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxymethyl]-6-hydroxy-4-methylphenoxy]-3-(1-hydroxy-3-methylbutyl)-2-methoxybenzoic acid 786.2946 2.3363 M+Na 128964464 - --
6-[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 494.0697 3.8662 M+H 76512888 - --
6-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 680.1952 9.8231 M+Na 131835830 - --
6-Thioxanthine 5'-monophosphate 380.0192 4.4328 M+H 3081384 C16618 --
6-O-alpha-L-(3''-O-Feruloyl)rhamnopyranosylcatalpol 684.2266 0.7896 M+Na 23928112 - --
6-Mercaptopurine ribonucleoside triphosphate 523.9569 0.6328 M+H 3036942 C16617 --
6-Isopropoxy-9-oxoxanthene-2-carboxylic acid 298.0841 7.3715 M+ 119461 - --
6-Hydroxymelatoninsulfate 327.0651 1.3548 M+K 38988602 - --
6-Hydroxykaempferol 7-glucoside 464.0955 4.4174 M+H 44259740 - --
6-Hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 500.0955 4.0272 M+3H-C4H8 51136411 - --
6-Desmethoxy hormothamnione triacetate 526.1475 9.9677 M+HCOO+2H - - --
6-Desmethoxy hormothamnione diacetate 484.1369 5.867 M-H+2Na - - --
6-Carboxyhex-2-enoyl-CoA 902.1234 6.103 M+H 90657525 - --
6-({6,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 476.1319 4.5556 M+CH3CN+Na 131834872 - --
6-({4,5-Dihydroxy-2-[hydroxy({2,3,4-trihydroxy-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 642.1643 3.7124 M+Na 131834609 - --
6-({3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 710.133 7.2477 M+H 131833827 - --
6-(diaminomethylideneamino)-2-[[(4E,6E,12E,14E)-3-hydroxy-2-(hydroxymethyl)-8,10,16-trimethyloctadeca-4,6,12,14-tetraenoyl]amino]hexanoic acid 534.3781 5.0675 M+K 9871810 - --
6-(Tert-Butylsulfonyl)-N-(5-Fluoro-2h-Indazol-3-Yl)quinolin-4-Amine 398.1213 1.7401 M+K 67469084 - --
6-(5-{8-[1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 740.1952 7.814 M+H-H2O 131838753 - --
6-(5-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 724.2003 5.052 M+H-H2O 131838780 - --
6-(5-{8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-3-yl}-4-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 542.1424 4.4638 M+H-H2O 131839235 - --
6-(4-{5,7-dihydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 756.1749 3.2312 M+H-H2O 131833267 - --
6-(4-{5,7-dihydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-2-yl}-2,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 772.1698 3.6354 M+H-H2O 131833280 - --
6-(3,4-dihydroxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 330.0587 5.1763 2M+NH4 131831544 - --
6-(2-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 732.2418 6.1519 M+H 131832615 - --
6-(2-Carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate 396.0904 3.6201 3M+2K 25202446 - --
6-(2,4-Dihydroxyphenyl)-2-[3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl]-4-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid 536.1682 3.5734 M+2K 131832887 - --
6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid 294.0587 8.427 2M+K 131836236 - --
6,8a-Seco-6,8a-deoxy-5-oxoavermectin''1b'' aglycone 554.3244 7.6911 M+H 5282007 - --
6,8-bis[3,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 802.2262 5.6061 M+H 131838662 - --
6,8-Di-C-beta-D-arabinopyranosyl apigenin 534.1373 3.7896 M+Na+NaCOOH 183905 - --
6,7-Dimethyl-2-phenylquinoxaline 234.1157 6.6005 M+Na+NaCOOH 2048 - --
6,11-dihydroxy-3-methyl-7-(3,4,5-trihydroxyphenyl)-2lambda8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 341.0661 7.8755 M+Na - - --
6'-Chloro-10alpha-hydroxymelleolide 450.1445 2.5062 M+H-H2O 10343777 - --
5beta-Pregnane-3alpha,21-diol-11,20-dione 348.2301 7.6911 M+Na+HCOOH 440698 C05478 --
5alpha-Ergosta-7,22-diene-3beta,5-diol 414.3498 8.3277 M+K+NH3 5280675 C04416 --
5S-Hydroxy-6R-(S-gamma-glutamylcysteinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid 568.2818 5.6367 M+H 91746133 - --
5S-Hydroxy-6R-(S-cysteinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid, methyl ester 453.2549 2.0218 M+2K-H 71684545 - --
5S,8R-DiHODE 312.2301 7.7526 M+H-H2O 25755602 C20186 ko00591
5-{6-hydroxy-4-[(E)-2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-2-phenyl-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 856.2672 8.9707 M+H 131832116 - --
5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 888.2571 2.3666 M+H 131832099 - --
5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 888.2571 6.83 M-H+2Na 131832100 - --
5-hydroxy-7-methoxy-2-phenyl-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 400.1158 4.6953 2M+Na 131833591 - --
5-hydroxy-2-furoyl-CoA 877.1156 3.0304 M+Na 135398697 C03724 ko01100
5-benzyl-5-(pyridin-3-yl)imidazolidine-2,4-dione 267.1008 4.4638 2M+K 349105955 - --
5-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoate 906.1183 1.9899 M+2H-C4H8 3617 - --
5-[(3S)-6-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 376.1158 6.7693 M+K 5316029 - --
5-[(1S,2R)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-1-yl]-6,10-dihydroxy-11-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one 722.2476 4.4483 M+H 101687545 - --
5-S-Cysteinyldopa 316.0729 2.5216 2M+Na 90659112 - --
5-Phosphonooxy-L-lysine 242.0668 0.8354 M+CH3CN+H 25163995 C03366 ko00310,ko01100
5-Oxoeicosapentaenoic acid 316.2038 9.2375 M+H 102164179 - --
5-Oxoavermectin''2b'' aglycone 586.3142 9.3937 M+NH4 11953969 - --
5-Oxo-4,5-dihydro-2-furylacetic acid 142.0266 1.7249 M+H 104 C03586 ko01100
5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl 6-O-(carboxyacetyl)-beta-L-galactopyranoside 518.106 4.9279 M+H 51346146 - --
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid ester 202.0338 0.602 M+H - - --
5-Heptenoic acid, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-, 4-(3-thioxo-3H-1,2-dithiol-5-yl)phenyl ester, (5Z)- 598.1881 5.3298 M+H-H2O 44204917 - --
5-Guanidino-3-methyl-2-oxopentanoate 187.0957 7.1547 M+H 46173323 - --
5-Formimidoyltetrahydrofolic acid 472.1819 1.9899 M-H+2Na 135398659 C00664 ko00670,ko01100
5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin 265.1842 3.1852 M+Na 5122 C11698 --
5-Dimethylamiloride 257.0792 9.79 M+H 1793 - --
5-Chloro-AB-PINACA 364.1666 11.1155 M+H 91936938 - --
5-Chloro NNEI 390.1499 7.9753 M+Na 125181395 - --
5-(3,4-dihydroxyphenyl)-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0(2),(1)(1).0(3),.0(1),(2)]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 862.2109 5.4367 M+H 131832396 - --
5-(3,4-Dihydroxyphenyl)-18-[2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-3,4-Dihydro-2H-1-Benzopyran-4-Yl]-13-(3-Hydroxyphenyl)-4,12,14-Trioxapentacyclo[11.7.1.0(2),(1)(1).0(3),.0(1),(2)]Henicosa-2(11),3(8),9,15(20),16,18-Hexaene-6,9,17,19,21-Pentol 848.1952 6.2659 M+H-H2O 131832382 - --
5,8-dihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohexyl)-3,7-dimethoxy-4H-chromen-4-one 380.1107 2.5677 M+H-H2O 131835564 - --
5,7-Dihydroxy-2-phenyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 548.153 11.0231 M+H-H2O 73829976 - --
5,7-Dihydroxy-2-phenyl-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 386.1002 4.2025 2M+Na 131833592 - --
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 432.1056 3.7434 M+H 4475102 - --
5,7,3',4',5'-Pentahydroxyflavanone 304.0583 3.7434 M+Na+HCOOH 5258991 - --
5,7,12,13-Tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid 380.1471 3.2312 3M+2H 14583168 - --
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 478.1111 3.1716 M+H-H2O 131835578 - --
5,4'-DIMETHOXY-7-HYDROXYFLAVONE 298.0841 4.6645 M+H - - --
5,18-Dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone 512.2046 9.3313 M+H 15609522 - --
5,10-Methylenetetrahydromethanopterin 788.263 7.4473 M+H-H2O 135398704 C04377 ko01100,ko01200
5,10-Methylene-tetrahydrosarcinapterin 917.3056 5.8407 M+H-H2O 136120794 C18798 --
5'-O-beta-D-Glucosylpyridoxine 331.1267 2.2581 2M+K 440188 C03996 --
5'-Dehydroinosine 266.0651 1.081 M+H+NH3 135398677 C01993 --
4-{5-[(E)-2-[6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-6-ol 858.2829 7.4474 M+H 131837961 - --
4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate 520.1482 1.756 M+H-H2O 25021165 - --
4-methoxy-2,5-dimethylfuran-3-olate 141.0552 0.3426 3M+K 25203051 - --
4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxyheptanoate 285.025 0.602 3M+K 25245409 - --
4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 724.2003 8.7378 M+H-CH3 131833128 - --
4-Tetradecanamidobenzylphosphonic acid 397.2382 4.5711 2M+Na 44176227 - --
4-Oxoniocarbonylbenzoate 166.0266 3.386 M-2H+3Na 22416364 - --
4-Oxo-2-nonenal 154.0994 9.9987 M+NH4 6445537 - --
4-Nitrophenyl butyrate 209.0688 5.0985 2M+K 75834 - --
4-Hydroxyphenethyl 6-O-[5-O-(4-methoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside 566.1999 3.7434 M+H+NH3 21579201 - --
4-Hydroxymethamphetamine 165.1154 0.602 M+K 4655 - --
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 336.0515 3.3705 M+H 124202066 - --
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 290.046 2.5756 M+H+NH3 124202067 - --
4-Hydroxy-4-methylglutamate 177.0637 7.9983 M+NH4 440894 C06034 ko00660
4-Hydroxy-3,5-dimethoxyphenyl 6-O-galloyl-beta-D-glucopyranoside 484.1217 2.8611 M+H+NH3 100916644 - --
4-Guanidiniumylbutanamide(1+) 145.1089 1.4517 M+H-HCOOH 25243936 - --
4-Feruloyl-5-caffeoylquinic acid 530.1424 7.9215 M+2Na 9936820 - --
4-Chlorophenylbiguanide 211.0625 6.7542 M+HCOO+2H 19933 - --
4-Carboxy-4'-sulfoazobenzene 306.031 8.6437 M-H+2Na 441135 C06673 --
4-Amino-4-deoxychorismic acid 225.0637 2.2426 M+CH3CN+Na 443142 C11355 ko00790,ko01240
4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione 295.0955 9.2532 M+H 54536287 - --
4-(Hydroxymethyl)-6beta,16beta-dimethoxy-20-ethylaconitane-1alpha,7,8,14alpha-tetrol 14-acetate 481.2676 2.0536 M+Na 101346111 - --
4-(Dimethylamino)azobenzene N-oxide 242.1293 2.0218 M+Na 126960482 - --
4-(Butylamino)benzoic acid 193.1103 3.1546 M+Na+HCOOH 95946 - --
4-(Aminomethyl)benzoic acid 151.0633 5.207 2M+Na 65526 - --
4-(6-Hydroxy-pyridin-3-yl)-4-oxobutanal 179.0582 2.3363 M+H-2H2O 91820229 - --
4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole 360.1023 3.4796 M+CH3CN+Na 4712 - --
4-(2-Bromo-5-(trifluoromethoxy)phenyl)-2-methylbut-3-YN-2-OL 321.9816 0.6328 M+K 46739815 - --
4,7-Dichloro-8-fluoro-2-(trifluoromethyl)quinoline 282.9579 1.7716 M+H 43668401 - --
4,6,12,17,23,26-Hexachloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(25),2,4,6,10(28),11,13,15,17,19(27),20,22(26),23-tridecaene-5,13,16,24-tetrol 627.9153 1.0274 M+Na 396845 - --
4,5-Seco-dopa 229.0586 6.1185 2M+Na 14803858 C17758 ko00965,ko01110
4,4'-Diapo-zeta-carotene 404.3443 10.5759 M+H-H2O 11315692 C19841 --
4'-Hydroxyanigorootin 590.1366 2.2031 M+H 101223813 - --
4'-Demethylrebeccamycin 555.06 2.9844 M+CH3CN+H 45259192 C19700 ko01100,ko01110
4'-Cinnamoylmussatioside 708.2629 3.2006 M+2H-COCH2 11953943 C10439 --
4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin 624.1479 4.7874 M+H 131751356 - --
3alpha,7alpha,12alpha,26,27-Pentahydroxy-5beta-cholestane 26-sulfate 532.307 5.207 M+K+CF3COOH 440691 C05468 --
3[N-Morpholino]propane sulfonic acid 209.0722 1.9741 2M+K 70807 - --
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxyphenyl)-4H-chromen-4-one 418.09 5.0985 M+Na 131836769 - --
3-{[2-(Difluoromethoxy)phenyl]methoxy}benzoic acid 294.0704 3.2312 3M+2K-H 43215148 - --
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate 517.0982 2.4909 M+K+NaCOOH 25202906 - --
3-oxo-3-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate 501.1033 2.0536 M+Na 25244940 - --
3-methoxybenzene-1,2-diol 140.0473 3.0011 2M+Na 13622 - --
3-hydroxyhexanoyl carnitine 289.1889 3.1389 2M+K 131770388 - --
3-deoxy-D-manno-octulosonate 238.0689 0.8813 M+NH4 119228 C01187 ko01100,ko01250
3-chloro-N-[3-(piperidin-1-yl)propyl]benzamide 280.1342 7.9215 M+H 11550909 - --
3-[[(2R,3S,4S,5R)-6-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoate 517.1346 8.3353 M+Na 25245754 - --
3-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 572.1319 4.1418 M+H 131835500 - --
3-[4-[(3-Carboxyphenyl)carbamoyl]thiazolidin-2-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 493.0977 1.1576 M+H+CF3COOH 443580 C12017 --
3-[3-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid 414.1175 2.5834 3M+Na+K 135613041 - --
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid 471.1999 2.1637 M-H+2K 3651377 - --
3-[18-(2-carboxylatoethyl)-17-(dihydroxymethyl)-7-ethenyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-21,23-diid-2-yl]propanoate 868.35 5.2223 M+H-H2O 126961220 - --
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione 442.2005 11.0948 M+H-CO2 3499 - --
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one 381.1365 5.5289 M+Na 72193861 - --
3-[(7'-Methylthio)heptyl]malate 276.1031 4.3403 M+Na 44237172 - --
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid 184.0736 7.9983 M+H-H2O 443290 - --
3-[(4Ar,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol 344.1889 8.0442 M+H 9911115 C20169 --
3-[(3S,5Z,7S,8S,10Z,12S,13S,15Z,18S,19Z)-7,12-bis(2-amino-2-oxoethyl)-8,13,18-tris(2-carboxylatoethyl)-3,17-bis(carboxylatomethyl)-7,12-dimethyl-3,4,8,13,17,18-hexahydro-2H-porphyrin-24-id-2-yl]propanoate 915.2347 2.8925 M+Na+NH3 44229081 - --
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 772.2062 2.6149 M+H 90659298 - --
3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 624.169 6.461 M+Na 139031044 - --
3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 758.1906 8.1125 M+Na 44715568 - --
3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid 200.0685 6.6622 M+K+HCOOH 86583394 C21087 ko01100,ko01110
3-Oxooctanoic acid 158.0943 6.4453 M+Na 128859 - --
3-Oxobrimonidine 309.0225 10.5646 2M+Na 131770029 - --
3-O-alpha-L-Arabinopyranosylproanthocyanidin A5' 708.169 3.9183 M+H-C6H10O4 14841174 - --
3-O-acetyl-4'-O-demethylpapaveroxine 443.158 5.3754 M+H-CH4 125307958 C21590 ko00950,ko01100,ko01110
3-O-a-L-Arabinopyranosylcinnamtannin B1 996.2324 5.7939 M+H 73157207 - --
3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-) 378.1036 2.8299 M+Na+K-H 46878429 - --
3-Methylthiopropyl-desulfoglucosinolate 327.081 2.6149 M+H 90659312 C17244 | C21872 --
3-Methylsulfinylpropyl Glucosinolate 423.0328 1.6776 M+Na 656543 C08411 | C21692 --
3-Methyloxindole 147.0684 4.1115 M+H-H2O 150923 C02366 --
3-Methoxytyramine-betaxanthin 360.1321 7.4624 M+Na+HCOOH 135871118 C17754 ko00965
3-Methoxy-3',5-dihydroxy-4'-(beta-D-glucopyranuronosyloxy)-6,7-(methylenedioxy)flavone 520.0853 2.8768 M+H 10896620 - --
3-Hydroxysintaxanthin 446.3185 10.3648 M+H-H2O 131751826 - --
3-Hydroxy-beta-ionone 208.1463 6.5695 M+CH3CN+H 5363700 - --
3-Hydroxy-alpha-methyl-DL-tyrosine 211.0845 4.1559 2M+K 4138 - --
3-Hydroxy-alpha-ionone 208.1463 5.3451 M+H-H2O 11344809 - --
3-Hydroxy-6,7,8-trimethoxy-2-naphthoate 278.079 4.4328 2M+H 122707144 C21322 ko01100,ko01110
3-Hydroxy-5-methyl-o-methyltyrosine 225.1001 2.0218 M+NH4 91820099 - --
3-Fluoro-2-(pyrrolidin-1-YL)pyridine 166.0906 4.1657 2M+Na+K-H 46739185 - --
3-Dimethylallyl-4-hydroxyphenylpyruvate 248.1049 6.7693 M+K+HCOOH 443850 C12456 ko01110
3-Deoxo-4b-deoxypaxilline 405.2668 5.7306 3M+H+Na 71745335 C20534 ko01110
3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine 515.0251 4.2175 M+H 440435 C04674 --
3-Chloroaniline 127.0189 5.6522 M+H 7932 - --
3-Amino-4,7-dihydroxy-8-chlorocoumarin 226.9985 9.0331 M-H+2Na 54691344 - --
3-(β-D-Galactopyranosyloxy)-2-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate 516.3298 8.907 M+H 5320254 - --
3-(p-Coumaroyl)ursolic acid 602.3971 9.1428 M+H+CF3COOH 24203733 - --
3-(5,8-Dimethoxy-1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid 322.0511 4.1725 M+H-H2O 46218884 - --
3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)propane-1,2-dione 378.0951 5.1763 2M+Na 131835145 - --
3-(4-Bromophenyl)-5-(1-chloro-2-methylpropan-2-YL)-1,2,4-oxadiazole 315.98 0.5711 3M+2K 46738778 - --
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid 467.125 8.2123 M+CH3CN+H 131839065 - --
3-(3,4-dihydroxyphenyl)-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1(2),.1(1),(1)(3).0(2)(1),(2).0,(2).0(1),(2)]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol 694.1839 6.2582 M+H 131835418 - --
3-(3,4-Dimethoxyphenyl)-2-methyl-6-methylaminohexane-3-carbonitrile 290.1994 5.9171 3M+Na+K-H 93168 - --
3-(2,4-dihydroxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one 318.1103 3.9962 2M+NH4 131836922 - --
3,7,9-trihydroxy-1-(hydroxymethyl)-6H-benzo[c]chromen-6-one 274.0477 5.454 2M+H 131836662 - --
3,7,4'-trimethylquercetin 2'-O-beta-D-glucoside 522.1373 3.6661 M+K 90658827 - --
3,7,4'-trimethylquercetagetin 3'-O-beta-D-glucoside 522.1373 4.1572 M+H-H2O 90659102 - --
3,7,3',4'-tetramethylquercetin 2'-O-beta-D-glucoside 536.153 4.5556 M+H-H2O 90658428 - --
3,6,7,2',4'-pentamethylquercetagetin 3'-O-beta-D-glucoside 566.1636 5.0985 M+H-2H2O 90657927 - --
3,5,7-Trihydroxy-2-phenyl-1-benzopyrylium 255.0657 5.6756 2M+H 20481736 - --
3,4-dihydroxy-5-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid 416.0413 1.8349 M+K 131836355 - --
3,4,5-trihydroxy-6-{[7-oxo-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxane-2-carboxylic acid 600.169 2.5369 M+H 131836929 - --
3,4,5-trihydroxy-6-{[7-hydroxy-4-oxo-2-phenyl-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid 562.1323 5.8561 M+K+NH3 131833627 - --
3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid 740.18 5.6061 M+H-H2O 131833293 - --
3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid 770.1906 4.2326 M+H 131833342 - --
3,4,5-trihydroxy-6-{[6-(3-hydroxy-3-methylbut-1-en-1-yl)-7-methoxy-2-oxo-2H-chromen-8-yl]oxy}oxane-2-carboxylic acid 452.1319 5.3602 M+H-H2O 134819288 - --
3,4,5-trihydroxy-6-{[6-(3-hydroxy-2-methylpropanoyl)-8,8-dimethyl-2-oxo-4-phenyl-2H,8H-pyrano[2,3-f]chromen-5-yl]oxy}oxane-2-carboxylic acid 582.1737 6.165 M+H-H2O 131832552 - --
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid 772.2062 4.4174 M+H-H2O 131833243 - --
3,4,5-trihydroxy-6-{[3-hydroxy-2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxane-2-carboxylic acid 454.1111 0.7588 M+H 131836927 - --
3,4,5-trihydroxy-6-{[3,5,7-trihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-6-yl]oxy}oxane-2-carboxylic acid 510.0646 0.9424 M+3H 131831765 - --
3,4,5-trihydroxy-6-{4-[7,15,23-trihydroxy-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1(2),.1(1),(1)(3).0(2)(1),(2).0,(2).0(1),(2)]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-3-yl]phenoxy}oxane-2-carboxylic acid 854.2211 6.196 M+H 131835419 - --
3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-1-en-1-yl}prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid 790.2168 6.8148 M+H-H2O 131834598 - --
3,4,5-trihydroxy-6-{3-hydroxy-4-[5-hydroxy-7-methoxy-6-(3-methylbut-1-en-1-yl)-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]phenoxy}oxane-2-carboxylic acid 612.2207 7.6455 M+K+HCOOH 131836702 - --
3,4,5-trihydroxy-6-{2-[8-(hydroxymethyl)-8-methyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-3-yl]-5-methoxyphenoxy}oxane-2-carboxylic acid 542.1424 4.7413 M+H-H2O 131839240 - --
3,4,5-trihydroxy-6-[3-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylidenebutoxy]oxane-2-carboxylic acid 452.1319 5.9791 M+Na+HCOOH 131836759 - --
3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-2-yl)methoxy]oxane-2-carboxylic acid 642.1643 3.2621 M+H 131834617 - --
3,4,5-trihydroxy-6-({1,8,16,17,18,21,22,23,34,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0(3).0,(2).0(1),(2).0(1),(1).0(2),(2).0(3)(2),(3)]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-35-yl}oxy)oxane-2-carboxylic acid 976.1029 3.7124 M+H 131833023 - --
3,4,5-trihydroxy-6-(3-{3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)oxane-2-carboxylic acid 884.2375 4.726 M+K 131833173 - --
3,4,5-trihydroxy-6-(2-hydroxy-4-{5-hydroxy-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-2-yl}phenoxy)oxane-2-carboxylic acid 932.2434 6.2115 M+H-H2O 131833354 - --
3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-[[2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydrouro[3,2-g]chromen-9-yl]oxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid 600.169 5.9636 M+H 131836933 - --
3,4,5-Trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid 770.1906 4.4328 M+H-H2O 131833341 - --
3,4,5-Trihydroxy-6-[2-(3-methylbut-2-enoyloxy)-2-[9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrouro[2,3-h]chromen-8-yl]propoxy]oxane-2-carboxylic acid 618.1949 8.9862 M+Na 131835215 - --
3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid 878.3222 4.9279 M+H-H2O 5280811 C05772 ko00860,ko01100,ko01240
3,16-Dihydroxypalmitate 287.2222 1.1424 M+H-C2H4 56927873 - --
3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA 923.2302 5.2606 M+H-C3H2O3 131769853 - --
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate 338.163 3.2466 M+2H 1383884 - --
3'-Carbamoyl-6-hydroxybiphenyl-3-yl cyclohexylcarbamate 354.158 4.6645 M+K+HCOOH 53394762 - --
3'-Amino-3'-deoxythimidine glucuronide 417.1383 5.483 M-H+2Na 131769941 - --
3',4',5,7-Tetrahydroxy-3-[[2-O-(3-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]flavone 918.2641 8.3353 M+Na 10819612 - --
3''-O-(4-Hydroxycinnamoyl)astragalin 594.1373 4.726 M+Na+HCOOH 21672201 - --
3''-Adenylylspectinomycin 661.2109 6.2115 M+H+CF3COOH 440052 C03580 --
2alpha,3beta,12alpha,21,24(R),25-Hexahydroxylanost-8-ene 508.3764 8.4193 M+2H-CO 14506473 - --
2E, 6E-tridecadienoyl-CoA 955.2353 2.8454 M+H-H2O 90658431 - --
22-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxydocosyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 694.4445 10.4607 M+Na 11039760 - --
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxy-5-methoxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol 680.2621 2.2821 M+K 131832770 - --
2-{2-[3-(2-Carbamimidoylsulfanyl-ethyl)-phenyl]-ethyl}-isothiourea 282.0973 3.4641 2M+NH4 1331 - --
2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-4-methoxyphenyl}-3-hydroxy-7-sulfino-3,4-dihydro-2H-1-benzopyran-5-olate 544.0887 3.6046 M+CH3CN+H 131834288 - --
2-trans, 4-cis-undecadienoyl-CoA 927.204 5.0675 M+Na 90658228 - --
2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide 352.1576 4.0349 M+K 2849628 - --
2-hydroxy-N-[(4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide 713.5442 10.5376 M+Na 5321404 - --
2-deoxy-alpha-D-ribose 1-phosphate 214.0242 1.9354 M+NH4 5460448 C00672 ko00030,ko00240,ko01100
2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-one 272.0685 1.2881 2M+NH4 131837422 - --
2-azaniumyl-5-[[1-(carboxylatomethylamino)-3-[(Z)-N-hydroxy-C-(8-methylsulfanyloctyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate 507.1947 2.4281 M+H-CH2 46173132 - --
2-azaniumyl-5-[[1-(carboxylatomethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoate 435.1338 3.0843 M+K 46926147 - --
2-aminobenzoylacetyl-CoA(4-) 924.1316 2.0377 M+Na 118797971 - --
2-amino-6-(cyclopropylamino)-1H-1,3,5-triazin-4-one 167.0807 2.3818 M+K 6321196 - --
2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid 589.1941 5.2223 M+H-HCOOH 131832005 - --
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 593.1679 2.4909 M+2K-H 131835669 - --
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 561.1781 4.2478 M+Na+NH3 131839151 - --
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(3,5-dihydroxyphenyl)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 551.1574 3.3705 M+H 131834861 - --
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-{3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,6-dihydroxy-2-methoxyphenyl}-3-hydroxy-2-methylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid 681.2204 0.7896 M+K+HCOOH 131831983 - --
2-[[4-[4-(2,4-Dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid 597.1846 2.7068 M+H-C2H4 129008996 - --
2-[[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium 760.5856 7.9062 2M+Na+3K-H 5282288 - --
2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 660.2359 3.4172 M+K 10532385 - --
2-[5,7-dihydroxy-3-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl]pentanedioic acid 499.257 5.9326 M+H-COCH2 24123407 - --
2-[4-Chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid 455.1434 9.378 M+H 25179909 - --
2-[2-hydroxy-3-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-prop-2-enylphenyl]-6-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol 538.3811 10.4454 M+Na 15714550 - --
2-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-2-hydroxybutanedioate 935.0847 3.7124 M+Na+NH3 49859699 - --
2-[2-[(2S)-2alpha-(2,5-Dihydroxyphenyl)-4-oxo-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,6-dihydroxyphenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one 572.0955 8.8162 M+Na 11685603 - --
2-[2-[(2E,3aS,4S,5R,6aS)-Hexahydro-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]-2(1H)-pentalenylidene]ethoxy]acetic Acid 374.2093 10.9933 M+Na 91746213 - --
2-[1-hydroxy-1-[14,16,17-trihydroxy-10,13-dimethyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one 666.3251 7.4474 M+K 132331226 - --
2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine 476.2675 9.5038 M+H 3472078 - --
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 423.1462 2.3054 M+H 46943432 - --
2-[(4-{[([1,1'-Biphenyl]-4-yl)methyl]amino}-6-chloropyrimidin-2-yl)sulfanyl]octanoic acid 469.1591 3.8049 M+CH3CN+Na 25147690 - --
2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropanoate 429.1244 2.1953 M+Na 50986171 - --
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione 502.3083 2.2426 M+K 101844743 - --
2-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione 436.3341 10.2766 M+H-CO 11954010 - --
2-[(2-Amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid 264.1474 2.5834 M+H 4096934 - --
2-[(2-Amino-3-hydroxybutanoyl)amino]-3-phenylpropanoic acid 266.1267 1.6466 M+H 4099799 - --
2-[(2'-Methylthio)hexyl]maleate 244.0769 0.8354 M+2Na-H 123131527 - --
2-Quinoxalinecarboxylic acid 174.0429 2.1321 2M+Na 96695 C18624 --
2-Oxo-7-methylthioheptanoic acid 190.0664 6.5078 M+H-CH3 22266655 C17220 ko00966,ko01110,ko01210
2-Monoolein 356.2927 9.628 M+H 5319879 - --
2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol 221.1277 1.9584 M-H+2Na 439631 C02029 ko00908,ko01110,ko04075
2-Hydroxytrichodiene 220.1827 8.4811 M+Na+HCOOH 122706455 - --
2-Hydroxyliquiritigenin 272.0685 4.9279 M+H-H2O 129661461 - --
2-Hydroxy-vitamin K 468.3603 10.793 M+H 11953813 C02793 --
2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 380.2927 8.4503 M+H 10126440 - --
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid 180.0423 2.2581 M+H 636708 C05350 ko00350,ko01100
2-Hydroxy-2,3-dihydrogenistein 288.0634 4.294 M+Na+HCOOH 443902 - --
2-Hexadecenal 238.2297 11.0694 M+CH3CN+H 5280541 C06123 --
2-Furoyl-LIGRLO-NH2 777.4861 7.4624 M+H-C4H8 - - --
2-Amino-6-[(1S,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridine-4(3H)-one 241.1175 9.0781 M-H+2Na 135474330 C20264 ko00790,ko01100,ko01240
2-Amino-5-phosphonopentanoic acid 197.0453 2.4594 2M+H 1216 C13734 --
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 267.0604 2.5292 2M+H 440598 - --
2-Amino-4-[(3-aminopropyl)amino]butanoic acid 175.1321 9.0174 M+NH4 44229223 C18174 ko00330,ko01100
2-Amino-4,6-dinitrotoluene 197.0437 4.8189 2M+H 37182 C16395 --
2-Amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoate 287.0406 8.6872 M+NH4 92042754 C20644 ko01100,ko01110
2-Acetolactate 132.0423 1.1424 M+H-H2O 22 C00900 --
2-(glutathion-S-yl)-2-carboxypropane 391.1049 1.9584 M+H 91819766 - --
2-(6-{2,4-dihydroxy-3-[(1E)-4-hydroxy-3-methylbut-1-en-1-yl]benzoyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)benzene-1,3-diol 532.2097 4.7874 M+Na+HCOOH 131832902 - --
2-(6-{2,4-dihydroxy-3-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]benzoyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)benzene-1,3-diol 532.2097 5.9946 M+K 131832889 - --
2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid 363.0065 1.6621 M+H+CF3COOH 2925306 - --
2-(4-hydroxy-3-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 466.1475 2.4594 M+CH3CN+H 131833069 - --
2-(4-Hydroxyphenyl)chromenylium-5,7-diol 255.0657 4.9433 2M+H 441647 C08574 --
2-(4-Hydroxyphenyl)chroman-4,5,7-triol 274.0841 3.7743 M+HCOO+2H 185795 - --
2-(4-Hydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-(4-hydroxystyryl)benzofuran-6-ol 452.126 7.7689 M+H 9803898 - --
2-(3,5-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one 318.0376 1.3854 M+H 85981668 - --
2-(3,5-Dichlorophenyl)-2-(dimethylamino)acetic acid 247.0167 1.332 M+H-CO2 60790422 - --
2-(3,4-dihydroxyphenyl)-8-[1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 564.1632 3.6969 M+ 131838731 - --
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one 626.1483 3.4486 M+H-2H2O 13345444 - --
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 448.1006 3.8202 M+H-H2O 6426860 - --
2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)propanoic acid 457.2464 5.4983 M+K+HCOOH 57509531 - --
2-(2-Hydroxyphenyl)-1-benzopyrylium 223.0759 6.103 M+HCOO+2H 87756552 - --
2-(2,4-dihydroxy-5-methoxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 520.2461 6.227 M+K+NaCOOH 131836011 - --
2-(1-Phenylethyl)-4,6-dimethylphenol 226.1358 1.8192 M+2Na 22561326 - --
2-(1,7-Dihydroxy-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol 550.2567 2.0135 M+Na 5316861 - --
2,7-Dihydroxy-4'-methoxyisoflavanone 286.0841 4.8267 M-H+2K 9860663 - --
2,6-Dioxo-6-phenylhexanoic acid 220.0736 9.9987 M+NH4 440107 C03750 --
2,6-Dioxo-6-phenylhexa-3-enoate 218.0579 7.2477 2M+H 5280419 C01273 ko01100
2,6,7,4'-Tetrahydroxyisoflavanone 288.0634 3.1852 M+H 23724671 - --
2,5,8,11-Tetraoxatridecan-13-ol 208.1311 3.5421 M+Na 90263 - --
2,4-diacetamino-2,4,6-triphenoxy-D-mannopyranose 246.1216 2.1479 M+H 163312161 C20424 ko00520,ko01100,ko01250
2,4-Dinitroanisole 198.0277 4.4793 M+K+HCOOH 8385 - --
2,4-Dihydroxybenzophenone 214.063 6.6468 M+HCOO+2H 8572 C14215 --
2,3-dimethoxy-6-[[(5S)-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]methyl]benzaldehyde 370.1654 8.1049 2M+2Na+K 90657368 - --
2,3-Dihydroxypropyl 2-[(octadec-9-enoyl)amino]ethyl hydrogen phosphate 479.3012 7.6148 M+H 53393982 - --
2,3-Dihydroxy-4-methoxy-4'-ethoxybenzophenone 288.0998 4.0962 M+H 6728940 - --
2,3-Dihydroxy-2'-carboxybiphenyl 230.0579 7.3252 M-H+2Na 9543324 - --
2,11-Dimethoxy-9-(2-methylbut-3-en-2-yl)-14-propan-2-yl-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione 411.2158 1.2034 M+Na+HCOOH 57509367 - --
2'-hydroxy 3,6,7,4'-tetramethylquercetagetin 3'-O-beta-D-glucoside 552.1479 3.1699 M+H 90657422 - --
2'-O-Feruloylaloesin 570.1737 1.3244 M+Na 5316115 - --
2'-Hydroxydihydrodaidzein 272.0685 8.3504 M+H 440047 C03567 ko00943,ko01110
2'-Hydroxy 3,7,3',4'-tetramethylquercetin 374.1002 6.7845 2M+K 90658324 - --
2'-Hydroxy 3,6,7,4'-tetramethylquercetagetin 390.0951 4.9126 M+H-H2O 90658793 - --
2'-Hydroxy 3,6,7,3',4'-pentamethylquercetagetin 404.1107 5.207 M+H-H2O 90658182 - --
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate 497.0002 2.8064 M+H 443052 - --
2'-Aminobiphenyl-2,3-diol 201.079 5.1917 M+H 441379 C08061 ko01100
2',7-Dihydroxy-4',5'-dimethoxyisoflavone 314.079 4.8031 M-2H+3Na 5316763 - --
2',4'-Dihydroxychalcone 4'-glucoside 402.1315 5.5136 M+H 6857762 - --
2',4',7-Trihydroxyisoflavanone 272.0685 5.2989 2M+H 13953272 - --
2',3',4',5,7-Pentahydroxyflavone 302.0427 3.6046 2M+H 18471844 - --
1beta-Acetoxyeudesma-4(15),7(11)-dien-8alpha,12-olide 290.1518 7.9983 M+2H-HCOOH 615378 - --
1H-Indole, 3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)- 389.3083 5.3143 M+Na+HCOOH 5374226 C20525 ko01100,ko01110
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 383.1428 1.3854 M+CH3CN+Na 10452519 C19784 --
1D-1-O-(indol-3-yl)acetyl-myo-inositol 337.1162 2.8925 M+H 440152 - --
19-hydroxyprostaglandin H2 368.2199 7.7526 M+K 56927874 - --
19-hydroxyprostaglandin H1(1-) 369.2277 2.6306 M+H+NH3 102571761 - --
19-Hydroxytetrangulol 320.0685 3.2621 2M+H 443808 - --
19-Hydroxycinnzeylanol 19-glucoside 562.2625 5.3143 M+K 131752068 - --
18-Oxooleate 296.2351 8.8625 M+Na 56928100 C19617 ko00073
18-Hydroxyoleic acid 298.2508 7.9676 M+H-2H2O 5312773 C19616 ko00073
17-phenyl trinor Prostaglandin F2 ethyl amide-d4 419.2974 7.7371 M+H-C5H8O4 - - --
17-phenyl trinor Prostaglandin F2 serinol amide 461.2777 8.6527 M+H-H2O - - --
17-phenyl trinor Prostaglandin E2 serinol amide 459.2621 8.6437 M+H-H2O - - --
17-phenyl trinor Prostaglandin E2 ethyl amide 413.2566 7.0772 M+H-H2O 52224406 - --
17-Trifluoromethylphenyltrinorprostaglandin F2alpha ethylamide 483.2596 6.2892 M+H - - --
17-Octadecynoic acid 280.2402 7.9829 M+H-2H2O 1449 - --
17,20-dimethyl Prostaglandin F1 384.2876 7.9522 M+H-CH4 71684396 - --
16-Feruloyloxypalmitic acid 448.2825 6.3513 M+K 14018343 C18217 ko00073
15-deoxy-delta12,14-Prostaglandin J2-biotinamide 626.3866 11.0231 M+K+NH3 91746120 - --
15-dehydro-prostaglandin I2 350.2093 7.7833 M+H-H2O 5460107 C04835 --
15-dehydro-prostaglandin D2 350.2093 6.3202 M+H 5280727 C04758 --
15-amino-12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-3,7,13-trihydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid 831.3758 9.9987 M+H-H2O 131833884 - --
15,17-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0(2),.0(3),.0(1),(1)]icosa-1(12),2(9),10,14,16,18-hexaen-13-one 342.074 5.9791 2M+H 131835176 - --
15,16-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0(2),.0(3),.0(1),(1)]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one 342.074 7.8447 2M+H 131835177 - --
12(13)-EpOME-d 300.2603 4.6179 M+K - - --
11a-Hydroxytetracycline 460.1482 2.8611 M+K 122391248 - --
11-[(2R,3S)-3-[2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-1-yl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid 524.292 6.6005 M+Na 131833862 - --
11-[(2R)-3-[2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-1-yl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-(sulfooxy)undecanoic acid 604.2488 11.4717 M+H-H2O 131833886 - --
11-O-Demethylpradimicinone I 535.1115 5.2283 M+K 441170 C06776 --
11-O-Demethyl-7-methoxypradinone II 494.0849 3.8049 M+ 441169 C06774 --
11-O-Demethyl-7-methoxypradimicinone II 565.122 5.3451 M+H+CF3COOH 441173 C06779 --
11-Hydroxy-5Z,8Z,11E,14Z-eicosatetraenoic acid 320.2351 11.4176 2M+2Na-H 1406 - --
10-Oxo-11,15-phytodienoic acid 292.2038 7.2632 M+H-2H2O 23724712 - --
10-Butan-2-yl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione 444.1798 2.908 2M+3H 129009015 - --
10-Acetyl-3,7-dihydroxyphenoxazine 257.0688 8.5506 M+H 167453 - --
10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one 376.1576 1.2185 M+ 656732 C13779 --
1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 789.552 8.7691 M+H 9547087 - --
1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 791.5465 0.3389 M+H 9546798 - --
1-o-Sinapoylglucose 386.1213 3.1852 M+H-H2O 6168296 - --
1-hydroxy-5-[[(9S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-3-methoxy-10-methylacridin-9-one 515.158 8.0442 M+H 101712521 - --
1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate 674.4887 9.1114 M+K 9547158 C00416 ko00561,ko00564,ko01100,ko01110,ko04070
1-cyclohexyl-3-(1H-tetrazol-5-yl)urea 210.1229 3.2776 M+H-C4H8 5066708 - --
1-alpha-Linolenoyl-sn-glycerol 352.2614 9.8131 M+H-H2O 53480979 - --
1-[3-(Trifluoromethyl)phenyl]piperazine 230.1031 2.8775 2M+Na 4296 - --
1-[3,5-bis(trifluoromethyl)benzoyl]-N-(4-chlorophenyl)piperidine-3-carboxamide 478.0883 5.664 M+Na+HCOOH 46190808 - --
1-[2-(4-Chlorophenyl)ethenyl]-3,5-dimethoxybenzene 274.0761 3.9884 M+H 53394493 - --
1-[1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone 378.1315 4.8815 2M+Na 5319972 - --
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-5-sulfanylcarbonylpyridin-1-ium-3-carboxylate 392.992 3.8813 M+Na 131841444 - --
1-[(11Z,14Z)]-icosadienoyl-sn-glycero-3-phosphocholine 547.3638 9.0958 M-H+2K 52924053 C04230 ko00564
1-Vaccenoyl-3-stearidonoyl-sn-glycerol 614.491 11.4253 M+H 131801901 - --
1-Vaccenoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine 743.5465 8.7378 M+CH3CN+H 53479625 - --
1-Tetracosanoyl-sn-glycero-3-phosphocholine 607.4577 9.3002 M+Na+HCOOH 24779481 C04230 ko00564
1-Stearoyl-2-Oleoyl-sn-Glycero-3-[Phospho-rac-(1-glycerol)] 776.5567 11.4408 M+Na - - --
1-Stearoyl-2-Docosahexaenoyl-sn-Glycero-3-[Phospho-rac-(1-glycerol)] 822.5411 5.0367 M+Na - - --
1-Stearidonoyl-3-stearidonoyl-sn-glycerol 608.4441 10.1073 M+H 131766836 - --
1-Pyrenylsulfate 298.03 2.7986 M+Na 9543290 C18269 --
1-Pentyl-3-(4-methoxybenzoyl)indole 321.1729 2.6617 M+K 56841530 - --
1-Pentadecanoyl-sn-glycero-3-phosphocholine 481.3168 8.1816 M+Na 24779458 C04230 ko00564
1-Pentadecanoyl-glycero-3-phosphoethanolamine 439.2699 8.0897 M+H 52925150 - --
1-Pentadecanoyl-2-tetradecanoyl-glycero-3-phosphate 606.4261 11.4021 M+H+HCOOH 52928731 - --
1-Palmitoylglycerol 3-phosphate 410.2433 2.227 M+Na 89566 C04036 --
1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine 705.5309 10.384 M-2H+3Na 24778679 - --
1-Palmitoyl-2-acetyl-sn-glycero-3-phosphocholine 537.3431 8.1508 M+H-H2O 16759367 - --
1-Oleoyl-2-myristoyl-sn-glycero-3-phosphocholine 731.5465 10.2152 M-2H+3Na 24778931 - --
1-O-vanillyl-β-D-glucose 330.0951 2.6149 M+H-2H2O 14132344 C20470 --
1-O-Sinapoyl-beta-D-glucose 386.1213 2.8313 M+H-H2O 5280406 C01175 ko00940,ko01110
1-O-Palmitoyl-2-O-acetyl-sn-glycero-3-phosphorylcholine 537.3431 8.3353 M+H-H2O - - --
1-O-Hexadecyl-2-O-(2E-butenoyl)-sn-glyceryl-3-phosphocholine 549.3794 10.2459 M+H 45138381 - --
1-O,4-O-Diacetyl-6-O-[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-2-deoxy-beta-D-fructofuranose-2-yl 3-O,4-O,6-O-triacetyl-alpha-D-glucopyranoside 698.2058 2.5834 M+Na 21592298 - --
1-Nitronaphthalene-5,6-oxide 189.0426 3.6661 2M+Na 11954051 C14800 --
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene 496.1264 4.9744 2M+3Na-H 11954054 C14803 --
1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone 368.1776 3.2466 M-2H+3Na 9799417 - --
1-Myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine 705.5309 10.1537 M+H-H2O 129657 - --
1-Monoricinoleoyl-sn-glycerol 372.2876 9.6126 M+H 25793550 - --
1-Methyl-2-(9-oxodecyl)quinoline-4(1H)-one 313.2042 5.5289 M+H-CO2 101020994 - --
1-Indanone 132.0575 4.2326 M-H+2K 6735 C01504 --
1-Hydroxymidazolam 341.0731 5.9171 M+HCOO+2H 107917 - --
1-Hydroxyanthraquinone 224.0473 7.9322 M+HCOO+2H 8512 C02980 --
1-Hydroxy-2-naphthoic acid 188.0473 3.1852 M+H 6844 C03203 ko01100
1-Hydroxy-1-phenyl-3-octadecanone 360.3028 6.5078 M+H-H2O 131751844 - --
1-Eicosanoyl-glycero-3-phosphate 466.3059 9.9522 M+Na 52929752 - --
1-Dodecanoyl-glycero-3-phosphate 354.1807 8.4888 M+Na 52929750 - --
1-Docosanoyl-glycero-3-phosphoethanolamine 537.3794 0.3238 M+H 52925144 - --
1-Deoxyvaleric-acid 234.162 9.0331 M+H - C20404 ko01100,ko01110
1-Dehydro-[6]-gingerdione 290.1518 7.9829 M+Na 22321203 C17746 ko00945,ko01110
1-Dehydro-12-gingerdione 374.2457 5.0212 M-2H+3K - - --
1-Cyclohexyl-3-(4-nitrophenyl)thiourea 279.1041 1.2488 2M+K 4372494 - --
1-Caffeoyl-beta-D-glucose 342.0951 2.5062 M+H 5281761 C10433 --
1-Aci-nitro-2-phenylethane 151.0633 3.0766 2M+K 13718040 - --
1-Aci-nitro-2-(4-hydroxyphenyl)ethane 167.0582 2.7674 2M+H 126456455 - --
1-(tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 523.3271 9.3158 M+H 1401 - --
1-(Naphthalen-2-yl)-2-(pyrrolidin-1-yl)pentan-1-one 281.178 1.8662 M+K 11243002 - --
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 435.0495 2.6149 M+K 9889172 - --
1-(1Z-octadecenyl)-sn-glycero-3-phosphocholine 507.3689 7.1702 M+K 24779527 C04230 ko00564
1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 479.3376 8.1662 M+Na+HCOOH 10917802 - --
1-(11Z,14Z-eicosadienoyl)-glycero-3-phosphoethanolamine 505.3168 7.8601 M+Na 52925140 - --
1,3-Digamma linolenin 612.4754 0.3238 M+H 25260623 - --
1,3-Dicyclohexylurea 224.1889 6.8148 M+K+CF3COOH 4277 - --
1,3-Bis(24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-24-yl)propan-2-one 722.2264 4.4483 M+Na 5315811 - --
1,3,7-Trimethyl-5-hydroxyisourate 226.0702 2.6306 M+Na 118796883 C21144 ko00232
1,3,5,8-Tetrahydroxyxanthone 260.0321 2.5834 M+H 5281626 C10056 --
1,3,5(10)-Estratrien-3,17beta-diol diglucosiduronate 624.2418 5.2538 3M+3K-H - - --
1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) 746.2081 2.8768 M+H-H2O 16219852 - --
1,2-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol 720.5693 0.602 M+Na+NaCOOH 9543963 - --
1,2-di-(11Z-eicosenoyl)-sn-glycerol 676.6006 0.7153 M+H+CF3COOH 9543804 C00165 --
1,2-Dipentadecanoyl-sn-glycero-3-phosphocholine 705.5309 9.4564 M-2H+3Na 24778654 - --
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine 729.5309 4.9587 M+Na 24778764 C00157 ko00564,ko00590,ko00591,ko00592,ko01100,ko01110
1,2-Dioctanoyl-sn-glycerol 344.2563 6.7542 M+Na 148879 - --
1,2-Dimyristoyl-rac-glycero-3-phospho-N,N-dimethylethanolamine 663.4839 9.378 M-2H+3Na 9547023 - --
1,2-Dihexanoylphosphatidylinositol-3,4,5-triphosphate 770.1118 2.7674 M+H - - --
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol 774.5282 0.3238 M+H-C6H8O6 5282287 - --
1,2,3,4-Tetrahydro-1-naphthylamine 147.1048 0.6951 M+H 18066 - --
1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one 371.1733 7.4691 M+H-2H2O 2832 C11250 ko00950,ko01110
({6-[(4,5-dihydroxy-2-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[hydroxy(4-hydroxyphenyl)methylidene]oxidanium 745.198 7.7833 M+Na+NH3 131831649 - --
({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium 757.198 3.3705 M+H-2H2O 131831663 - --
({1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-oxopropan-2-yl}oxy)sulfonic acid 490.1661 8.0442 M+H 131837149 - --
(Z,4Z)-2-hydroxy-4-(2-oxoindan-1-ylidene)but-2-enoic acid 230.0579 8.0594 M+H 25246219 C07718 --
(Z)-Farnesol 222.1984 8.3353 M-2H+3K 1549108 C03220 ko00909
(Z)-3-aminoacrylic acid 87.032 7.4284 M+CH3CN+H 46173136 C20253 ko00240,ko01100
(Z)-3-[4-acetyloxy-5-(4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-8-hydroxy-7-methoxycarbonyl-3-methyl-3,4-dihydro-1H-isochromen-6-yl]-2-methoxyprop-2-enoic acid 668.2105 6.5387 M+K 129008840 - --
(SP-4-2)[7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl]-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-kappaN21,kappaN22,kappaN23,kappaN24]-Ferrate(2-) 852.355 4.6645 M+K 5353659 - --
(R)-Heraclenol 2'-(3-methylbutanoate) 388.1522 8.8932 M+K+HCOOH 56776191 - --
(E,6S)-6-amino-4-[(E)-2-hydroxyvinyl]-2-oxo-hept-3-enedioic acid 229.0586 6.1185 M+CH3CN+H 56928064 C04796 ko00350
(E,5E,7S)-7-amino-5-(hydroxymethylene)-2-oxo-oct-3-enedioic acid 229.0586 6.1185 M+NH4 56928065 C04797 ko00350
(E)-7-[2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid 477.2515 3.4015 M-H+2K 6435402 - --
(E)-4-(3-hydroxy-1H-inden-2-yl)-2-oxobut-3-enoic acid 230.0579 6.5078 M+H 5281060 C07725 --
(E)-2-methylgeranyl diphosphate 328.0841 7.4926 2M+H 51351720 C20235 --
(Aminomethyl)phosphonic acid 111.0085 0.6638 M+Na 14017 C11033 --
(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid 312.2301 9.0958 M+H 5460412 C07354 ko00591
(9E,12E)-N-(2-Hydroxyethyl)octadeca-9,12-dienamide 323.2824 7.3097 M+H+NH3 2183 - --
(8E,10Z,13Z,16Z,19Z)-7-hydroxydocosa-8,10,13,16,19-pentaenoic Acid 346.2508 10.8358 M+H-H2O 11559293 - --
(8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid 310.2144 8.7064 M+H-H2O 71728395 C20704 --
(7Z)-7-(6-oxo-1,3-benzothiazol-2-ylidene)-1,2-dioxa-6-thia-8-azaspiro[3.4]octan-3-one 293.9769 0.6482 M+Na 23543051 - --
(7S)-2-amino-7-methyl-6-[(1R)-1-[4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]anilino]ethyl]-7,8-dihydro-1H-pteridin-4-one 432.2121 1.0197 M+2H 90658681 - --
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 414.0733 1.3701 M+K 440452 C04712 ko00311,ko01110
(6aS)-6,6aalpha-Dihydro-2,3-dimethoxy-9-hydroxy[1]benzopyrano[3,4-b][1]benzopyran-12(12aalphaH)-one 328.0947 5.3451 2M+Na 25202818 - --
(6E)-8-hydroxygeraniol 170.1307 4.7106 M+H-2H2O 5363397 C17621 ko00902,ko01100,ko01110
(6E)-8-hydroxygeranial 168.115 3.5107 M+H-2H2O 13895495 C20222 --
(6-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid 532.0887 3.2312 M+H 131836723 - --
(6-iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone 504.091 3.3705 M+H 4302963 - --
(6-carboxy-3,4,5-trihydroxyoxan-2-yl)({4-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene})oxidanium 785.1929 2.8454 M+H 131838534 - --
(6,7,8,11,12,13,21,23-Octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl) hydrogen sulate 562.0265 4.4185 M+H 131837319 - --
(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid 302.2246 6.041 M+HCOO+2H 5282061 - --
(5-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid 628.1251 7.0306 M+HCOO+2H 131838782 - --
(5-methyl-2-methylidenehexyl) (Z,2S)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate 696.4237 10.9556 M+H-H2O 56928132 C19903 --
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 898.4926 9.1495 M+H-H2O 102066553 - --
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid 463.2392 5.0598 M+K 122368873 - --
(4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadie n-3-one 370.1416 6.9065 2M+Na 5372374 - --
(4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid 177.0637 6.5078 M+Na 90658241 C20845 --
(4S)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one 184.1099 5.207 M+K 25201520 C19084 ko00903
(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidin-1-ium-2-carboxamide 407.2216 2.0218 M+K+CF3COOH 90658234 - --
(4-{8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid 660.136 5.253 M+Na 131831363 - --
(3r,7r,11r,15r)-3,11-Bis[(5r)-2-amino-4,5-dihydro-1h-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione 450.2955 5.083 M+H 135438603 C09940 --
(3beta,5alpha,13alpha,22alpha,25R)-3-hydroxyspirosolan-23-yl acetate 473.3505 9.2375 M+H 129626610 - --
(3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanosta-7,9(11)-diene-15,24-dione 470.3032 11.0386 M+H-2H2O 131751891 - --
(3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al 382.2508 8.2276 M+H-2H2O 5282320 C14045 --
(3S,4R)-3,4,5-trihydroxy-2-keto-valeric acid 164.0321 0.6638 3M+3K-H 439852 C02928 --
(3S)-3-methyl-2-oxo-3-phenylpropanoic acid 178.063 6.4923 M+Na+HCOOH 70243965 C20646 --
(3S)-3-isopropenyl-6-oxoheptanoic acid 184.1099 7.8754 M+H-H2O 443173 - --
(3S)-3-azaniumyl-4-hydroxy-4-oxobutanoate 133.0375 1.0274 M-H+2K 44367445 - --
(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione 600.2207 3.3389 M+K+NH3 443815 - --
(3R,4S)-tetrahydrodaidzein 258.0892 3.4641 M+H-H2O 9838028 - --
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid 332.1332 7.5688 2M+Na 58753595 - --
(3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol 288.0998 4.5479 2M+H 25202196 - --
(3R,4R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-4,7-diol 302.079 5.6061 M+H 91820072 - --
(3R)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione 468.142 4.9744 M+H-CH4 443811 C12403 --
(3R)-3-isopropenyl-6-oxoheptanoic acid 184.1099 6.3202 M+K+HCOOH 443189 - --
(3R)-3,8-dihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione 566.2152 2.6384 M+K+CF3COOH 443813 C12405 ko01110
(31R)-8-ethyl-71,71-dihydroxy-12-methylbacteriochlorophyllide c 618.2329 4.7106 M+K 126961068 - --
(31R)-8-ethyl-12-methylbacteriochlorophyllide e 600.2223 3.4329 M+H-C4H8 122706633 - --
(3-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-3-yl}phenyl)oxidanesulfonic acid 936.224 4.7413 M-H+2Na 131832262 - --
(3-{3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid 788.1622 0.8354 M+H 131833178 - --
(3-Phenoxyphenyl)methanol 200.0837 5.414 M+HCOO+2H 26295 C19800 --
(3-Ethylnaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 369.2093 10.8358 M+CH3CN+H 70701138 - --
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 382.2144 2.939 M-H+2K 3693531 - --
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2S)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 461.1369 9.875 M+CH3CN+Na 5284519 - --
(2S,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-2-methyl-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 348.1784 4.9901 M+Na 10871748 - --
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 726.2735 1.2488 M+H 45360384 - --
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 437.1226 4.68 M+HCOO+2H 10113945 - --
(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate 372.1831 2.0055 M-2H+3Na 7098660 - --
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside 586.1323 4.4793 M+K 71728355 - --
(2S)-3-hydroxypropane-1,2-diyl didecanoate 400.3189 10.4607 M+Na 162916 C03199 --
(2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide 741.5755 8.0822 M+K+CF3COOH 5321430 - --
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate 181.0739 1.8974 M+NH4 6942100 - --
(2S)-2-ammonio-3-(3,4-dihydroxy-5-methylphenyl)propanoate 211.0845 1.7088 M+CH3CN+Na 86289483 - --
(2S)-2-acetamido-4-aminobutanoic acid 160.0848 6.2892 M+HCOO+2H 10953804 C19929 ko00260,ko01100
(2S)-2-[[(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-5-formyl-7-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-carboxylatobutanoyl]amino]pentanedioate 929.2692 10.3264 M+Na 90659359 - --
(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypentanedioate 787.2551 6.5091 M+K 49791996 - --
(2S)-2-[(R)-1-carboxyethylamino]pentanoic acid 189.1001 9.1194 2M+H 440979 C06326 --
(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid 289.0798 1.4314 M+H-H2O 440349 C04462 ko00300,ko01100,ko01230
(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid 231.0743 1.3395 M+CH3CN+Na 440848 C05932 ko00330,ko01100
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide 613.3628 8.1816 M+K 53713043 - --
(2S)-1-[(2E)-2-[(2S)-6-carboxy-2-carboxylato-2,3-dihydro-1H-pyridin-1-ium-4-ylidene]ethylidene]-5-[(3R,4S,5S,6R)-3-[(3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxido-2,3-dihydroindol-1-ium-2-carboxylate 724.1599 0.8354 M+Na 54740356 - --
(2R,5S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-ol 222.1984 6.5078 M+NH4 56928141 C19974 ko00909
(2R,4R,5R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylate 541.0945 1.3879 M+Na+HCOOH 25245873 - --
(2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate 291.1293 4.0656 M+Na - - --
(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol 478.1686 5.4281 M-2H+3Na 23928091 - --
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-2-methyl-4-(7H-purin-6-ylamino)butoxy]oxane-3,4,5-triol 383.1805 1.9741 M+Na+HCOOH 90658286 - --
(2R,3S,4R,5R)-2-[(6,7-dihydroxy-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]oxane-2,3,4,5-tetrol 355.1631 4.3024 2M+Na+K-H 21579126 - --
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one 288.0634 2.9542 M+H 439493 - --
(2R,3R)-2-Aminooctadecane-1,3-diol 301.2981 6.7693 M+Na 3126 - --
(2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-azaniumylpropanoate 270.0674 1.4314 M+H 40428953 - --
(2R)-2-amino-3-[(Z)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanylpropanoic acid 293.0834 2.9692 2M+Na 25245902 - --
(2R)-2-[[(1R,2S,3R,4R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoate 477.172 4.6179 M+Na 90658409 - --
(2R)-2-[3-[(2S,3S)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]propanoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid 720.169 9.9522 M+H 5319055 - --
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid 342.1403 9.7202 M+Na 295485 - --
(2E,6E)-2,6-bis(2-phenylhydrazono)cyclohex-4-ene-1,3-dione 318.1117 5.161 M+H 5463174 - --
(2E,4Z,6E,8E,10Z,12Z,14E,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenal 548.4018 5.4058 M+K 5316458 - --
(24E)-3alpha-Acetoxy-15alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 526.3294 6.2427 M+H 131751733 - --
(24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 528.3451 11.1155 M+H-2H2O 14325164 - --
(20alphaS)-19,20--dihydrovomilenine 352.1787 5.3602 M+K+HCOOH 135398092 - --
(2-{[3-(3,4-Dihydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium 296.1498 2.5834 3M+2Na+K-H 131839396 - --
(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 945.251 5.253 M+Na 11966194 C05279 ko00071
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-lambdasulfanylium 728.1258 3.9425 M+H - - --
(2,4-Dihydroxy-6-methoxy-phenyl)-[2-(4-hydroxy-2,6-dimethoxy-benzoyl)-3,4-diphenyl-cyclobutyl]-methanone 554.1941 3.2776 M+H-C6H10O5 641792 - --
(1S,5R,6S,8R,10R,11S,13R,15R,16S,20R,21R,22R,23R,24R,25R,26R,27R,28R)-5,10,15,20-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane-21,22,23,24,25,26,27,28-octol 648.2113 4.726 M+K 439354 - --
(1S,4aS,12aS)-3-carbamoyl-1-(dimethylammonio)-4a,6,7-trihydroxy-11-methyl-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate 426.1427 4.294 M+K+HCOOH 51527838 - --
(1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0(1),(1).0,(1)]tetradeca-2,5-diene-5-carboxylic acid 278.079 3.6814 3M+Na 23844047 - --
(1S,4S,5R,8R,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one 438.3498 7.5688 M+ 21669099 - --
(1S,4R,7S,10S,13S,16S)-7-ethyl-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone 784.3796 8.6127 M+H 24829366 - --
(1S,2S,4R)-2-(6-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyloxy)-p-mentha-8-ene-1-ol 464.2258 8.3047 M+H+HCOOH 10885097 - --
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-Hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol 589.3767 5.483 M+H 72734299 C20532 ko01110
(1S,2R)-Naphthalene 1,2-oxide 144.0575 6.5233 M+H 11094749 C14787 --
(1R,7S,11S,13S,19S,20R,23R)-5,15,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione 444.1056 5.0212 M+Na+HCOOH 49787012 C06799 ko01110
(1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid 328.0794 3.3241 M+H-H2O 24883454 - --
(1R,2S,4S,8S,9S,12S,13R,16S,18S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one 886.4562 9.135 M+H-H2O 101687169 - --
(1R,2R,9R)-1-piperidin-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane 317.2831 5.9791 M+H 118701435 C10777 --
(1R,2R,4S)-limonene-1,2-diol 170.1307 3.5264 M+H 11217495 C19082 ko00903
(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid 264.0456 2.7986 M+K 11954050 - --
(1R,13R,14R,26R)-1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione 574.1416 2.0217 M+2K-H 636470 - --
(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene 451.1413 5.6061 M+CH3CN+Na 11954046 C14793 --
(1R)-2,3,3a,8b-Tetrahydro-1alpha-acetoxy-8bbeta-hydroxy-6,8-dimethoxy-3abeta-(4-methoxyphenyl)-3beta-phenyl-1H-cyclopenta[b]benzofuran-2alpha-carboxylic acid methyl ester 534.189 3.9272 M+H-CO 10530360 - --
(11R,12S)-2alpha,7beta,9alpha,10beta-Tetraacetoxy-5alpha-hydroxy-11,12-epoxytax-4(20)-en-13-one 550.2414 6.3435 M+H 5316422 - --
(10S)-Juvenile hormone III diol 284.1988 8.9707 M-2H+3Na 10859043 - --
(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl}-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one 945.5311 8.8472 M+ 5288658 - --
(1-hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 355.1936 4.4019 M+NH4 52224389 - --
(1-(sec-butyl)-1H-indol-3-yl)(naphthalen-2-yl)-methanone 327.1623 5.9326 M+H 91741539 - --
(-)-Sophorol 300.0634 4.1572 M+Na 23724668 - --
(-)-Gallocatechin 306.074 4.5099 M+H-H2O 9882981 - --
(-)-Catechin gallate 442.09 4.726 M+H 6419835 - --
(-)-7-Epi-alpha-selinene 204.1878 6.3983 M-2H+3Na 10726905 C20159 ko00909
(-)-2-Difluoromethylornithine 182.0867 1.5461 2M+K 3009 C07997 --
(+)-Stephacidin A 431.2209 2.1637 M+K 16127922 - --
(+)-8'-Hydroxyabscisic acid 280.1311 7.6911 M+H 11954194 - --
(+)-7-Acetoxy-elema-1,3-dien-8-ol 280.2038 7.4624 3M+2Na 636435 - --
METABOLITES_END
#END