#METABOLOMICS WORKBENCH Ihyeon_20241119_185746 DATATRACK_ID:5385 STUDY_ID:ST003600 ANALYSIS_ID:AN005915 PROJECT_ID:PR002228
VERSION 1
CREATED_ON December 2, 2024, 3:55 pm
#PROJECT
PR:PROJECT_TITLE Metabolomic Insights of Cultured Meat
PR:PROJECT_SUMMARY The growing demand for sustainable food sources has accelerated the development
PR:PROJECT_SUMMARY of cultured meat as an alternative to traditional meat products. This study aims
PR:PROJECT_SUMMARY to predict the safety and nutritional equivalence of cultured meat compared to
PR:PROJECT_SUMMARY conventional meat using a comprehensive metabolomics approach. In this study, we
PR:PROJECT_SUMMARY conducted a comparative metabolomic analysis of conventional chicken meat,
PR:PROJECT_SUMMARY muscle satellite cells, and differentiated cells. Our findings reveal that while
PR:PROJECT_SUMMARY the overall metabolic profiles of cultured and original meats are comparable,
PR:PROJECT_SUMMARY significant differences are observed in specific metabolites. Notably,
PR:PROJECT_SUMMARY metabolites associated with nutrient metabolism and synthesis display
PR:PROJECT_SUMMARY substantial variations among the samples. These differences suggest that the
PR:PROJECT_SUMMARY nutritional content of cultured meat may differ from that of traditional meat,
PR:PROJECT_SUMMARY potentially affecting its dietary value. Despite these differences in metabolic
PR:PROJECT_SUMMARY profiles, our analysis indicates that there is no significant impact on the
PR:PROJECT_SUMMARY safety of cultured meat itself. The safety of cultured meat remains within
PR:PROJECT_SUMMARY acceptable limits, and no adverse health risks were identified in the context of
PR:PROJECT_SUMMARY this study. However, the observed variations in nutrient-related metabolites
PR:PROJECT_SUMMARY highlight the need for further investigation to fully understand their
PR:PROJECT_SUMMARY implications. Our study contributes to the ongoing evaluation of cultured meat
PR:PROJECT_SUMMARY as a viable and safe alternative in the pursuit of sustainable food sources.
PR:INSTITUTE Sangmyung University
PR:DEPARTMENT Department of Foodservice Management and Nutrition
PR:LAST_NAME Ihyeon
PR:FIRST_NAME Cho
PR:ADDRESS Jongno-gu, Seoul, 서울, 03057, South Korea
PR:EMAIL mukuro259@gmail.com
PR:PHONE 01021146997
#STUDY
ST:STUDY_TITLE Development of Food Material Source Technology for Future Alternative Meats
ST:STUDY_TITLE (Including Cultured Meat)
ST:STUDY_SUMMARY The growing demand for sustainable food sources has accelerated the development
ST:STUDY_SUMMARY of cultured meat as an alternative to traditional meat products. This study aims
ST:STUDY_SUMMARY to predict the safety and nutritional equivalence of cultured meat compared to
ST:STUDY_SUMMARY conventional meat using a comprehensive metabolomics approach. In this study, we
ST:STUDY_SUMMARY conducted a comparative metabolomic analysis of conventional chicken meat,
ST:STUDY_SUMMARY muscle satellite cells, and differentiated cells. Our findings reveal that while
ST:STUDY_SUMMARY the overall metabolic profiles of cultured and original meats are comparable,
ST:STUDY_SUMMARY significant differences are observed in specific metabolites. Notably,
ST:STUDY_SUMMARY metabolites associated with nutrient metabolism and synthesis display
ST:STUDY_SUMMARY substantial variations among the samples. These differences suggest that the
ST:STUDY_SUMMARY nutritional content of cultured meat may differ from that of traditional meat,
ST:STUDY_SUMMARY potentially affecting its dietary value. Despite these differences in metabolic
ST:STUDY_SUMMARY profiles, our analysis indicates that there is no significant impact on the
ST:STUDY_SUMMARY safety of cultured meat itself. The safety of cultured meat remains within
ST:STUDY_SUMMARY acceptable limits, and no adverse health risks were identified in the context of
ST:STUDY_SUMMARY this study. However, the observed variations in nutrient-related metabolites
ST:STUDY_SUMMARY highlight the need for further investigation to fully understand their
ST:STUDY_SUMMARY implications. Our study contributes to the ongoing evaluation of cultured meat
ST:STUDY_SUMMARY as a viable and safe alternative in the pursuit of sustainable food sources.
ST:INSTITUTE Sangmyung University
ST:LAST_NAME Ihyeon
ST:FIRST_NAME Cho
ST:ADDRESS Jongno-gu, Seoul, 서울, 03057, South Korea
ST:EMAIL mukuro259@gmail.com
ST:PHONE 01021146997
#SUBJECT
SU:SUBJECT_TYPE Other organism
SU:SUBJECT_SPECIES Gallus gallus
SU:TAXONOMY_ID 9031
#FACTORS
#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 - CON_1_pos Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_1_pos.mzML
SUBJECT_SAMPLE_FACTORS - CON_2_pos Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_2_pos.mzML
SUBJECT_SAMPLE_FACTORS - CON_3_pos Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_3_pos.mzML
SUBJECT_SAMPLE_FACTORS - CIC_1_pos Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_1_pos.mzML
SUBJECT_SAMPLE_FACTORS - CIC_2_pos Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_2_pos.mzML
SUBJECT_SAMPLE_FACTORS - CIC_3_pos Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_3_pos.mzML
SUBJECT_SAMPLE_FACTORS - CAC_1_pos Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_1_pos.mzML
SUBJECT_SAMPLE_FACTORS - CAC_2_pos Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_2_pos.mzML
SUBJECT_SAMPLE_FACTORS - CAC_3_pos Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_3_pos.mzML
SUBJECT_SAMPLE_FACTORS - CON_1_neg Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_1_neg.mzML
SUBJECT_SAMPLE_FACTORS - CON_2_neg Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_2_neg.mzML
SUBJECT_SAMPLE_FACTORS - CON_3_neg Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_3_neg.mzML
SUBJECT_SAMPLE_FACTORS - CIC_1_neg Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_1_neg.mzML
SUBJECT_SAMPLE_FACTORS - CIC_2_neg Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_2_neg.mzML
SUBJECT_SAMPLE_FACTORS - CIC_3_neg Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_3_neg.mzML
SUBJECT_SAMPLE_FACTORS - CAC_1_neg Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_1_neg.mzML
SUBJECT_SAMPLE_FACTORS - CAC_2_neg Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_2_neg.mzML
SUBJECT_SAMPLE_FACTORS - CAC_3_neg Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_3_neg.mzML
#COLLECTION
CO:COLLECTION_SUMMARY Cultured meat obtained from leading commercial producers (Neocrema, Seongnam,
CO:COLLECTION_SUMMARY Korea). Original meat sourced from conventional farming (Harim, Iksan, Korea).
CO:SAMPLE_TYPE Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY The samples were suspended in lysis buffer (50 mM ammonium bicarbonate),
SP:SAMPLEPREP_SUMMARY followed by sonication for 12 min at 15°C using Covaris S2
SP:SAMPLEPREP_SUMMARY Focused-Ultrasonicator (Covaris, Woburn, MA, USA). The concentration of protein
SP:SAMPLEPREP_SUMMARY was quantified using the Pierce BCA Protein Assay Kit (Thermo Fisher Scientific,
SP:SAMPLEPREP_SUMMARY Waltham, MA, USA). Metabolites were extracted from each 100 µg of protein
SP:SAMPLEPREP_SUMMARY sample by incubation with 4 volumes of cold methanol solution at -20°C for 2
SP:SAMPLEPREP_SUMMARY hours. After centrifugation at 14,000×g for 10 min, the supernatant was
SP:SAMPLEPREP_SUMMARY transferred to a new 1.5 mL tube and completely dried using a speed-vac
SP:SAMPLEPREP_SUMMARY centrifugal vacuum concentrator(Vision Scientific, Daejeon, Korea). Dried
SP:SAMPLEPREP_SUMMARY metabolite contents were reconstituted in 100 µL of 0.1% formic acid in water.
SP:SAMPLEPREP_SUMMARY Reconstituted samples were transferred to autosampler vials and then subjected
SP:SAMPLEPREP_SUMMARY to LC-MS/MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY LC-MS/MS analysis for metabolomics was performed using a Q-Exactive Orbitrap
CH:CHROMATOGRAPHY_SUMMARY hybrid mass spectrometer (Thermo Fisher Scientific, Waltham, MA, USA) along with
CH:CHROMATOGRAPHY_SUMMARY a Vanquish UHPLC system (Thermo Fisher Scientific, Waltham, MA, USA). A 5 μL
CH:CHROMATOGRAPHY_SUMMARY sample solution was injected into an Eclipse Plus C18 RRHD column (50 × 2.1 mm;
CH:CHROMATOGRAPHY_SUMMARY id. 1.8 μm; Agilent, CA, USA) at 40°C. The flow rate of the mobile phase was
CH:CHROMATOGRAPHY_SUMMARY 0.2 mL/min. Analytes were eluted from the column under a gradient (solvent A,
CH:CHROMATOGRAPHY_SUMMARY 0.1% formic acid in water; solvent B, 0.1% formic acid in 80% acetonitrile). The
CH:CHROMATOGRAPHY_SUMMARY elution gradient was as follows: 2.5% B for 2 min, 2–12% B over 2–11 min,
CH:CHROMATOGRAPHY_SUMMARY 12–28% B over 11–15 min; 28–60% B over 15–22 min; 96% B over 22–26
CH:CHROMATOGRAPHY_SUMMARY min; returned to 2.5% B for 5 min. Solvent A was run every sample as a blank
CH:CHROMATOGRAPHY_SUMMARY solution.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Agilent Eclipse Plus C18 RRHD (50 × 2.1mm, 1.8um)
CH:SOLVENT_A 100% water; 0.1% formic acid
CH:SOLVENT_B 80% acetonitrile/20% water; 0.1% formic acid
CH:FLOW_GRADIENT 2.5% B for 2 min, 2.0–12% B over 2–11 min, 12–28% B over 11–15 min;
CH:FLOW_GRADIENT 28–60% B over 15–22 min; 96% B over 22–26 min; returned to 2.5% B for 5
CH:FLOW_GRADIENT min
CH:FLOW_RATE 0.2 mL/min
CH:COLUMN_TEMPERATURE 40°C
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS Mass spectrometer parameters were as follows: Full‐MS scans, 100 to 1,000
MS:MS_COMMENTS (Positive mode) and 50 to 500 (Negative mode) m/z of scan range, 70,000 of
MS:MS_COMMENTS resolution, 1 × 106 of AGC target, and maximum IT of 100 ms; For MS2 scans, the
MS:MS_COMMENTS following parameters were used: 17,500 of resolution, 1 × 105 of AGC target,
MS:MS_COMMENTS maximum IT was 200 ms, ±2 m/z of isolation width, and NCE for dd‐MS2 of 30;
MS:MS_COMMENTS sheath gas flow rate was 19 (Positive mode) and 5 (Negative mode); aux gas flow
MS:MS_COMMENTS rate was 1; spray voltage was 3.80 kV(Positive mode) and −3.40 kV(Negative
MS:MS_COMMENTS mode); capillary temp was 320 °C; S-lens RF level was 60.0. Using Compound
MS:MS_COMMENTS Discoverer 3.3™ (Thermo Fisher Scientific, Waltham, MA, USA), data analysis is
MS:MS_COMMENTS conducted from LC-MS/MS raw files of each sample. Analysis is performed in the
MS:MS_COMMENTS 'Untargeted Metabolomics with Statistics Detect Unknowns with ID using online
MS:MS_COMMENTS Data Base and mzlogic' mode. Compound identification is carried out using
MS:MS_COMMENTS mzCloud (ddMS2, https://www.mzcloud.org/) and ChemSpider (formula or exact mass,
MS:MS_COMMENTS http:// www.chemspider.com), followed by ddMS2 data similarity searches for all
MS:MS_COMMENTS compounds using mzCloud. According to the Metabolomics Standards Initiative
MS:MS_COMMENTS (MSI) criteria, compounds are filtered at Level 2 (< 10 ppm, mzcloud score > 80)
MS:MS_COMMENTS and Level 1 (ChemSpider < 5 ppm).12 Metabolites with CV values of area exceeding
MS:MS_COMMENTS 30% in QC (Pooled samples) are excluded, and duplicate metabolites are removed
MS:MS_COMMENTS based on average area intensity. Based on the qualitative and quantitative
MS:MS_COMMENTS analysis results of identified metabolites, statistical analysis is performed
MS:MS_COMMENTS using MetaboAnalyst 6.0 (http://www.metaboanalyst.ca).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS peak area
MS_METABOLITE_DATA_START
Samples CON_1_pos CON_2_pos CON_3_pos CAC_1_pos CAC_2_pos CAC_3_pos CIC_1_pos CIC_2_pos CIC_3_pos
Factors Sample source:chicken meat | Type:traditional meat Sample source:chicken meat | Type:traditional meat Sample source:chicken meat | Type:traditional meat Sample source:muscle cell | Type:cultured meat Sample source:muscle cell | Type:cultured meat Sample source:muscle cell | Type:cultured meat Sample source:muscle satellite cell | Type:cultured meat Sample source:muscle satellite cell | Type:cultured meat Sample source:muscle satellite cell | Type:cultured meat
Creatine_1 6817692322 8998237146 12595312395 169576045 252007506.3 265961005.6 742285645 839508276.3 568456595.4
Lavandulol 375959426.4 253557585.6 794453742 277462251.2 998568111.1 281471564.2 610047086 293985182.4 284988999.3
Carnosine 664268672.2 1121225587 694282825.8 2069962.357 1850364.764 1645308.537 2075617.759 2528417.679 4257721.289
Choline 141633918.4 147509731.6 162155380.3 1085081772 995496251.5 846580007.6 828712063.1 843669306 668866041.6
Betaine 260125275.8 805389416 937533146.1 189902796.9 145057231 155462724.6 397133915.1 384518346.5 124882681.7
2-Amino-1,3,4-octadecanetriol_1 357191267.6 694837310 840973935.1 151152602.8 125484585.4 252498767.5 320058934.3 202503029.2 181713389.6
Propionic acid 323981320.1 432985636.1 661521464.6 382101723.9 560564561.3 613131635.8 195175293 238187061.8 314017854.6
D-(+)-Proline 328028062.3 417262088.6 651037605.1 375494679.2 530927029.4 610715774.3 192755640.7 233629455.9 311859462.9
DL-Ornithine 16942787.98 7093668.732 648388257.7 6204241.897 15428681.35 6967432.826 16572250.34 29520111.09 19595289.91
Diisobutyl adipate 266451956.1 592178375.4 501410247.7 637430120.5 522593616.5 546017762.5 409662593.9 502542314.4 405124441.6
Allopurinol_1 319300128.7 394205774 564327070.5 449614221.7 328067290.8 377731753 145415540.7 185791633.8 239345115.4
L-Glutamic acid 190341931.4 240143841.8 262324703.7 368336762.7 229909214.5 225063306.7 377916526.6 541954746.7 441541053
Nicotinamide 499415762.8 510302307.2 456950589.3 65072278.93 77237749.37 99916086.25 215542493.2 235692133.7 117929397.9
Isoleucine 300102037.3 355522177.8 231464888.9 418499655.1 226837160.8 156413726.1 63158965.9 171044546.1 112383687
Allopurinol 196421151.8 371316132.9 311953733.4 115619202.2 101252754.3 86662694.31 180892348.1 91811152.15 129419371.2
Ectoine 359102114.4 264562280.9 162383180.8 1934985.424 1942740.899 1260501.022 4570564.668 3593266.613 3064936.661
Dibutyl phthalate 160201023.3 226128854.1 303179118.1 353731052.8 177707629.6 269098974 184306579.4 251871281.1 232428699.2
L-Tyrosine 2062056.197 304109107.6 276721163.7 257127062.6 225784581.6 196722168.1 34860467.7 44499272.63 121680930
L-Phenylalanine 170743200.4 282015963.8 264065149.1 265530722.9 180119331.6 192248961.2 135690409.2 153992869.1 270864550.1
beta-Alanyl-L-arginine 187857293.4 203075233.7 269748394.2 557731.7344 411264.8079 665262.015 417277.4603 578049.064 371808.5586
DL-Glutamine 210408124.8 261441425.3 269623784.9 121175565.3 83269837.31 68093150.64 102649997 155451071.5 123061237.7
Acetylcholine 252573788.8 196612726.5 148467121.4 12852024.23 10177544.13 13992295.12 19392827.55 17766329.73 28432304.47
Inosine 144025090.5 252116480.5 191480793.3 80844268.28 77600139.72 54332834.38 124575147 75142179.46 92898518.61
DL-Arginine_1 154900028.8 233035825.4 199609252.3 152208016 133749033.1 103767396.4 89717447.17 149917902.2 139704892.3
Inosine-5'-monophosphate 104427364.3 140102874.2 215214527.9 576129.493 519698.146 240890.2617 7027981.076 4397817.194 13387537.3
L-Pyroglutamic acid 168803158.3 206291642.4 202633498.8 109443915.4 75145084.42 61271006.91 92616304.43 139052568.8 115464457.2
L-alpha-Glycerylphosphorylcholine 24119225.22 54540009.43 55392092.74 111230233.2 51334305.78 67105694.16 3783229.883 3153275.867 24728889.34
Cytarabine 10258790.57 7361473.215 13441269.76 166600111.2 183248351.4 156535133.9 85816717.5 82392063.85 75733823.59
D-(-)-serine 133276421.7 175212322.7 161013322 87694264.17 70385930.14 57863841.79 69988879.8 102983822.1 89746588.76
L-Isoleucine 148271598.7 104242436.1 130508779.7 128505008.4 116899255.7 93051027.68 42629831.2 40526212.96 99408188.23
Spermine 128829654.5 85006179.51 123838338.9 161049072.2 89483874.79 44475020.69 94031263.48 110464495.4 82028735.1
D-(+)-Pyroglutamic Acid 65768131.87 45161790.61 42873736.96 19842621.98 41744389.31 27284388.39 25308383.81 60593762.13 27236855.82
2-(4-Methylthiazol-5-yl)ethyl butyrate 10171521.93 2122661.875 2042095.339 2713968.813 32455370.02 1813740.306 1376492.883 1869601.126 2274072.496
L-Lysine 85188505.59 146397720.5 142466317.1 47134489.08 46468415.27 44582080.66 81079268.41 43904185.17 57759733.56
Texanol 106796441.1 94298827.24 110174485.6 88995041.66 85907907.46 85991752.83 84893203.31 135787532.7 91093210.2
3-Methylhistidine 86785541.68 131671398 115354873.3 496072.0625 394613.1869 591714.4023 1609373.124 2795747.388 2633606.72
L-(-)-Methionine 85452188.84 101378991 125086296.4 130892815.8 100812123.8 69500659.7 14724867.23 27080419.34 85564631
Triethyl phosphate 32064621.47 86001364.02 127818070.4 101253156.6 117711020.4 26371754.51 130870084 80070939.65 90920829.22
5-Nitro-o-toluidine 83633160.16 127653332.5 113432100.9 744878.2777 549264.4634 888490.2785 850665.8309 3713994.012 2807961.023
Diethanolamine_1 80612884.3 127436297.1 117369589.1 34966332.34 44656046.51 37335692.18 21935768.01 25583438.89 42622094.06
L-Histidine 70250389.84 122954427.1 90467904.99 15606563.4 14466869.92 13208890.62 10670896.5 18524120.53 31320884.92
Tetrahydrothiophene-2-carboxylic acid 83336668.46 98663499.47 121701127.8 120183997.5 95126289.54 65670699.9 14020450.01 25734872.51 81588136.34
3-methylthymine 6953458.806 6941475.846 4050465.637 4029052.512 5536094.129 102239115.6 5167052.981 4604534.84 5330182.036
D-PANTOTHENIC ACID 26001339.52 32493921.64 14839499.37 19770960.08 22531431.06 35444820.79 68421981.71 111564702.5 86483788.87
Creatine_2 107668458.5 93102517.51 60278825.09 2031517.995 1261671.206 337614.8183 5084958.12 2383041.755 4508874.915
D-(+)-Tryptophan 46429350.1 106773926.2 59491152.65 32885643.47 27311216.61 19171031 9924711.865 12723424.8 32724111.08
Isocytosine_1 7178929.091 6082873.723 8058817.273 68748870.3 102131060.5 78094694.05 44936319.8 39537993.67 47188860.01
Methyl caffeate 40695613.08 38218083.41 43164812.26 42019730.22 77365542.39 79702422.19 59646354.7 94940593.75 101741013.6
Acetyl-L-carnitine 65820709.79 66242063.57 99770405.18 973901.3172 1628107.417 594373.3313 6869293.321 15165945.75 14053742.89
4-one 15890070.19 10817664.27 16981370.24 95713814.28 13603590.91 14357110.7 13808203.12 15077478.61 14389201.58
acetic acid geranyl ester 7108213.914 6219802.131 7009200.994 6653175.402 4003213.398 6307006.045 24582900.55 8089871.945 4263315.419
Tetraethylene glycol 62485013.14 36376597.97 34200099.79 45218117.27 47941857.06 57967355.2 40684698.68 67903693.6 91281390.43
Cyprodenate 84433532.72 9120413.369 74066519.42 7262998.616 5407746.229 12765529.47 12678802.02 5170120.887 9894660.461
Guanosine monophosphate 2953597.887 5419143.995 8159520.647 76557302.9 40579647.47 27262888.14 29605799.23 35189438.51 62488144.66
Adenosine 5'-monophosphate 3203811.482 4460896.948 11732867.19 22830532.9 26301695.42 16115587.91 51366035.37 40586643.25 40481384.03
Dihydrothymine 33037239.71 55032385.92 69779319.57 875382.7319 5205437.945 5429969.806 4561140.421 5553367.415 2361589.979
2-Ethylhexyl 4-hydroxybenzoate_1 3936231.22 3214805.482 4076542.951 4604725.376 2321980.611 3979031.469 5028474.81 66980932.44 5241136.127
4-ACETAMIDOBUTYRIC ACID 14258578.23 20262960.2 12560759.5 18796763.69 14524286.37 35118427.16 16589713.09 13909192.55 17537205.57
TURMERONE, AR- 3460732.06 866199.5719 3154185.269 3448225.814 2571420.243 3088218.152 1609499.442 5161779.888 62705055.65
Benzamide_1 6508952.701 5524677.946 5636067.302 5779854.833 1276789.131 62358150 13148358.09 6559361.792 1848827.573
Benzamide_2 6505610.55 5541981.286 5537597.421 5786504.598 940586.4983 61986045.79 11158156.29 6482324.792 1274265.925
Citric acid 2740273.329 3385251.86 3435709.449 1766367.553 2378323.06 2462331.249 17082167.47 49988608.53 11228360.07
Furfural 14433953.37 11321409.06 17996259.17 4512376.25 3440448.032 5225339.834 46640604.69 10139879.51 15610795.03
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 11660791.66 16301766.65 4230762.763 45337369.8 5996527.147 12441272.25 20063511.82 45960793.7 42253465.48
Guanine_1 3698561.334 6109621.452 5043049.047 56071602.99 35934115.7 38075949.52 30070191.24 20249852.26 11489328.96
Butyl acetate 41711678.26 15695613.9 41466970.04 39110253.67 41486923.2 42048367.05 49074243.57 47766181.29 50082522.08
N-Acetyl-L-aspartic acid 1556678.883 3006800.091 1790660.048 9952015.591 6171226.255 7317043.343 19624216.05 27785522.13 55334748.32
L-(+)-norleucine 38000648.8 37374221.7 37769407.31 30065649.4 30513281.94 29991115.04 39793718.33 23788530.77 25081092.87
D-(-)-Aspartic acid 21295521.4 29911352.71 20786987.43 21644539.38 17547468.89 14701464.1 36186807.46 35178333.63 42250308.56
Cytidine 5'-monophosphate (hydrate)_1 4841885.991 3666105.035 3242269.735 29302110.19 33714774.12 25327042.42 39464076.17 48341223.53 39065539.15
Uracil_1 12643751.21 15511389.56 5036840.8 48069101.95 23126267.01 19232076.28 23495212.83 46904287.01 39841732.28
D-benzylpenicilloic acid 187845.5323 130255.2495 170272.6234 1238206.804 1015142.063 1028120.803 7044477.419 47283464.27 3588196.341
4-Guanidinobutyric acid 29528357.77 26828051.81 40258766.82 9548088.285 16390384.99 13268851.78 20622429.59 22428830.92 6725117.868
Phosphoric acid 14985092.41 18942666.22 22041879.13 44420261.95 45921813.35 29027341.38 32424725.36 27763414.83 17619776.31
zopiclone 23755788.25 14450852.14 22015762.29 30989067.59 41120903.03 24898044.23 26680225.77 22053555.77 35777820.29
Hydrolyzed fumonisin B1 18033126.79 33016145.64 41884228.74 8745505.325 7355666.583 14476250.1 23743246.04 20118171.63 12680854.11
Glycerylphosphorylethanolamine 1435375.898 1692371.433 1802328.596 39776070.92 21365206.92 25955690.33 5455354.808 5539310.895 13041409.16
Atagabalin 10638995.4 30221555.99 9388633.764 7285486.458 9693384.653 33295249.33 39415718.99 6853157.617 8614643.55
N-Undecanoylglycine 18305128.58 15395974.25 38994535.72 18963976.8 9880497.136 7708921.485 12442421.27 7154109.782 7355826.151
Allopurinol_2 21053099.33 27797647.97 38612628.46 147710.7558 106307.592 76407.21835 976342.0353 1241209.698 2721495.142
Hexitol 1369724.052 1762875.423 1821833.123 3849273.436 1848521.203 3382586.037 14132181.21 37671766.67 18551130.8
Acetylarginine 20572977.81 28139136.12 37312063.06 176781.0483 130356.2616 210864.3083 132262.0578 183220.9164 117850.0392
Stachydrine 36577376.17 19474353.62 13007015.26 5163084.471 5387117.355 6704549.278 7138113.048 16970527.82 13316365.29
Norepinephrine 1106452.296 1726414.488 2986371.271 13301863.02 27739876.48 21360494.69 14895742.39 35226304.69 28360782.34
Acetyl-beta-methylcholine 18605133.28 17958995.49 34812131.15 6149250.303 11428692.84 5208293.871 5112440.253 4901573.687 13868502.47
senkyunolide B 16446041.05 22982841.87 34011813.69 25012952.64 20712585.48 29871967.3 16707044.92 24245124.37 18549055.35
Bis(4-ethylbenzylidene)sorbitol 5171846.646 2778195.511 8109367.11 1958094.888 3267884.942 5143703.797 1470248.364 2842318.129 2034492.178
5-Ethyl-4-hydroxy-3(2H)-furanone 11053120.41 17444602.8 20592340.97 26163117.84 31694260.59 32472869.17 14926262.4 26127681.8 25948799.58
2,3-Octadiene-5,7-diyn-1-ol 29481184.58 32461987.55 24568450.62 26526513.8 29242171.75 20930078.81 4451019.24 5195360.896 11531003.43
2-Amino-4-methylpyrimidine 25003184.91 32411145.32 20329180.99 1103184.23 1216647.287 973799.8553 1010936.688 1487610.621 2036705.581
Triethyl citrate 20029495.37 17796798.26 12864570.65 31752540.21 11560011.47 20999237.91 29605881.58 30232821.47 18160041.1
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide 4716870.562 3335233.615 7635196.294 1394392.435 31262745.28 5633365.571 2922461.434 3140767.447 2778748.854
DL-Citrulline 2547780.318 30681588.46 11124136.18 17141432.62 7899515.019 12093079.33 5942933.514 10773225.6 8222735.155
Epicillin 218974.6573 163890.5111 193773.0272 195464.4749 262618.7692 181363.0354 30311373.47 23532403.46 8389624.128
Guanine_2 3188583.226 2348817.368 4337371.324 21139314.55 30099850.25 23991088.26 7946560.871 6045724.954 8370080.991
Lorbamate 9924392.606 12053567.92 16940740.25 5202536.062 7841010.73 30031930.94 4592765.147 18798511.68 17466044.46
Citroflex 4 14978086.46 20695460.8 22184166.91 29913663.68 19224668.16 19305474.38 30005812.31 22108590.33 20530706.46
1-Tetradecylamine 15267865.66 21535579.15 16087920.23 21183016.58 16871277.08 19641056.31 8763220.397 19873872.49 21583785.6
ethyl adipate 10986905.35 12491217.44 13849027.75 27256363.98 18013938.01 24185738.14 9321583.512 22607735.86 19158438.74
2,3,5,6-Tetrahydro-1H-indole-5,6-diol 24951063.33 27125994.47 20486701.4 22297290.08 24238047.01 17675876.54 4460614.249 4862214.05 10065549.19
Tiformin 27078513.31 4021732.621 2240238.102 9030083.305 9503755.501 8915225.32 9255629.9 10199201.83 14878768.84
Taurine 18263722.62 18041798.88 20324509.04 6433848.357 4178947.615 4342431.551 20136240.14 23034985.86 20077917.33
Isocytosine_2 5454462.874 7392268.545 1999053.656 21500566.37 9751950.743 6191094.009 9669252.93 21382169.48 19051633.37
3-(4-Methyl-3-pentenyl)thiophene 477053.842 14460929.66 427337.4998 22094597.28 10401135.36 16947846.87 11165831.32 6844593.518 3335777.402
(−)-trans-Methyl dihydrojasmonate 531340.7955 2074768.558 624360.0129 278780.6924 435452.8875 3521685.138 1589770.066 1479913.488 975770.0576
Citroflex A-4 19120945.49 16809666.28 17327876.09 15993196.96 18200637.51 15601596.18 21233219.91 17968109 12568965.35
7,14,16-Trihydroxy-3-(hydroxymethyl)-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one 11564485.11 17480718.49 9972788.629 21740744.44 12592682.36 12752825.69 14040466.57 19785103.06 16259760.56
(+)-D-Isosorbide 7987265.095 11091468.23 12690181.88 22021671.31 20373416.85 19529616.01 13131410.23 18262058.71 17605268.82
5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide_1 741253.3286 1463937.886 1392158.04 13490064.13 13977766 10765021.33 14052667.26 21573320.44 16862240.85
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 21379214.14 2514927.972 7835116.941 664837.0711 851294.5965 858330.1384 775765.2717 818883.0318 819500.9847
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 13145209.94 1681589.294 6311495.799 19462137.62 6849818.248 13008913.63 3160560.727 18067281.75 686941.3399
2-(Diethylamino)ethanol 10712023.98 9638707.469 6418672.482 9602936.945 5969962.514 4127898.654 6833084.003 8920263.986 6722732.787
2-Decylfuran 8176927.182 11457922.56 11164426.86 18326236.41 9472395.636 11683420.65 8358609.777 6922785.696 7447427.594
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone 7799140.186 7627952.532 6918276.982 18256506.73 12516789.51 15908702.83 5940186.409 1758117.378 13755429.96
lauric acid 3202296.044 1965058.418 1045696.35 2722627.587 15703536.47 6187511.431 300665.7662 3246417.458 2500221.478
N.pi.-Methyl-L-histidine 14186373.24 5942028.445 2792809.802 291116.5114 337309.8082 365414.9542 1380982.367 2614898.362 2556229.33
4-{(Z)-[(4E,7Z,16Z,19Z)-1-Hydroxy-4,7,10,13,16,19-docosahexaen-1-ylidene]amino}butanoic acid 6653535.823 5747375.105 7438406.778 7457162.541 3877016.753 10580623.1 14039592.11 12418936.03 6181539.564
p-Toluquinone 12717768.39 13529404.59 10894652.88 12638025.39 13610083.83 8521407.574 5215148.792 8020663.152 5739048.927
oxiracetam 1540491.005 1636430.755 1835273.88 13216935.91 6191462.359 9166745.081 5043870.131 8260794.105 6590725.265
Nitrosoguvacoline 5220939.164 11967482.28 6643995.075 733583.2617 978661.7685 590025.5768 1924572.74 1860895.781 1329919.031
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone 1634556.908 1459225.48 5982641.889 2001731.766 2598056.916 1820814.151 1082397.9 3241185.082 4694867.362
Ethyl cinnamate_1 1144575.291 1411705.051 1524233.082 2761842.025 789760.2394 1072117.793 1916687.668 3829978.698 1830776.246
Ethyl cinnamate_2 320828.3104 886081.0668 893512.4999 580926.9422 411531.6271 1752750.798 331724.3757 267467.7463 327757.6781
phosphoethanolamine 1572280.896 1596936.994 1784592.197 784145.5004 681565.3863 901028.7045 7536441.788 8138283.401 7618829.235
Dicyclohexylamine 9864970.85 7601061.337 6844897.351 6572718.24 10033288.23 4903597.746 9206142.046 8335162.499 3367697.565
4-phenylsemicarbazide 7377467.566 9976666.558 7148289.926 54050.97341 52461.69929 68376.66363 54598.61661 64650.49885 73409.93273
dihydralazine_1 566462.204 810648.3239 661986.9463 3755099.783 5909458.566 4547603.528 4609073.069 6357962.13 4469715.686
propionylcarnitine 8719421.891 9891550.53 9792622.053 820126.0672 860792.3403 2179604.54 5184662.528 8431921.167 4865980.021
Benserazide 2853586.392 4533990.864 254227.9924 1746086.503 1796006.837 968516.2622 7846660.094 5030908.51 2554570.009
1-(3-Heptyl-2-oxiranyl)-7-octene-2,4-diyne-1,6-diol_1 4136550.686 6033431.051 4835764.57 4218691.043 3660665.357 3805527.368 263908.5235 2873906.12 4719594.429
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol_1 8689829.097 2493790.852 1829751.36 1035392.943 5736558.742 5275430.351 4627338.869 3777507.876 1861013.5
methylphenylsulfoxide 1094646.788 2304358.544 1291574.292 4506429.667 4076552.823 3598381.689 6415260.878 7073160.071 4672181.345
dihydrobunolol 3856670.148 5243896.101 329829.0825 3998280.865 3145917.515 3375617.889 2110221.715 2551075.347 4435443.307
2-Amino-1,3,4-octadecanetriol_2 3263318.189 5989122.34 6084656.289 814845.7479 1665951.459 729280.7299 2010711.579 1205557.138 2501268.302
Hexadecanamide 1721049.336 4801325.124 8400373.684 8621306.32 6015372.455 7774056.243 8022150.748 6695845.527 5790748.328
2,6-di-tert-butylhydroquinone_1 198052.1174 119317.8864 299962.4999 328637.2607 293386.0824 330649.0967 451896.2884 396408.4891 329016.2576
2-Aminonicotinic acid 6640891.359 5174859.177 4289534.44 5531391.557 1810255.244 7043895.881 3928486.777 3366190.282 3020518.336
DL-Arginine_2 5765229.949 685716.9626 4786280.614 2336389.168 5019819.919 2136897.175 1502774.307 8165641.291 4078221.828
11-Aminoundecanoic acid 505409.1964 838902.1523 389930.3114 1996620.721 3412004.93 2862934.265 4428338.062 3572196.139 2122550.476
(6Z)-9-Hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one 2335920.031 1713122.641 2790258.015 3183200.94 3826068.652 3423460.543 6626149.354 3876496.164 2870685.502
Allantoin 1565113.214 1556086.245 1561322.553 618010.6175 378796.848 510903.4237 3693789.007 7824170.589 2991619.776
Diethyl malonate_1 6050797.158 5450892.78 6248458.907 5590300.635 5246630.934 1092115.817 1167588.561 568013.7344 1308507.376
5-Indolol_1 266840.384 340680.2617 975121.3564 318606.958 454651.3544 525794.3976 365809.6656 1505272.925 7595616.871
(2S)-2-Amino-8-hydroxyoctanoic acid 5236930.421 5942317.001 6510574.501 6939161.548 4526966.797 7450868.034 5442062.237 5303127.655 4268681.709
Levofloxacin 58059.00212 57627.17749 43770.31527 7326411.176 7116848.184 4829933.043 91920.92507 58658.13698 88319.92451
Triphenyl phosphate 2383387.211 3764963.674 2455621.168 2855430.151 2430652.956 2470671.394 6576303.228 3863167.823 1929397.836
Diethyl malonate_2 5926751.221 5379035.461 6053710.826 883107.9689 5248867.642 1317272.276 786520.5451 1205208.105 446761.7724
N-Acetyl-L-histidine 102206.1932 3056394.652 100315.6314 107485.9052 119264.4329 89303.7747 3310187.164 7118070.623 2527317.798
2-Isopropyl-6-methoxypyrazine 187093.5099 99616.05212 109386.008 722619.453 748338.7582 626848.3899 288104.9931 324662.1617 269262.3029
Maleamic acid 2709153.61 1776016.414 6997260.861 2214624.064 2626748.817 2022167.668 1924844.139 1423312.956 1939113.934
Bis(methylbenzylidene)sorbitol 5390096.117 6336457.448 2808879.819 3658149.211 6305320.499 4214301.628 4063059.83 3209772.551 6959433.591
Clavam-2-carboxylate 1920360.54 2223801.855 3731814.483 2028413.7 1337200.213 1516681.895 2504222.613 3797978.486 6793394.784
Palmitoleic acid 3111190.661 3613049.668 6373167.525 5336432.911 2814088.443 5469950.336 920649.4251 5021604.498 3536632.251
DL-Cycloserine 6709918.602 6104640.554 3014820.33 3630386.881 2448829.785 2208347.363 1348838.015 2579387.463 3687263.195
Geranyl formate 5925365.339 3699776.491 4329939.331 637427.8154 2797952.852 3305903.951 3263007.145 5707119.716 5627701.396
6-O-Phosphonohex-2-ulofuranose 6606589.297 2075853.98 4228976.095 2557280.258 1749497.011 1360221.676 4997119.361 3951406.555 5999715.721
Gly-Leu 2735802.068 3131948.966 6537372.363 90768.44827 88099.56116 545821.0102 91688.11206 124347.0133 123278.181
Diethanolamine_2 4879387.655 3087593.039 6397499.438 2995358.956 1956537.939 2473594.902 1797207.843 2072710.358 1356133.831
Propyl benzoate 3545258.812 4113639.657 4652505.004 3381468.005 2433596.554 4235107.331 4190840.677 4829194.747 3285939.041
Allylamine 2337932.748 2644201.252 1578260.616 1509809.293 2414044.814 1260570.711 1890575.511 2255821.833 2804066.218
Leaf salicylate 1627473.399 2299155.968 6297125.171 2259603.106 1326937.799 1453430.567 1417102.821 1175627.777 562211.3872
D-Xylonolactone_1 1742497.566 4353286.517 1333864.232 1877359.88 2110016.896 1054121.021 1959738.28 4490417.82 2457880.06
Palmitelaidic acid methyl ester 4740190.5 2636692.089 5561511.331 3556150.898 5823078.1 2623326.511 1912424.954 5317351.521 4806156.016
N,N-Dimethyldecylamine N-oxide 1909088.714 2362368.854 5991665.343 1457002.313 2279691.513 1455820.812 743238.3283 1424445.498 1866021.753
delta-guanidinovaleric acid 5962264.791 5974878.106 5556463.226 502851.8278 1060462.079 538155.5169 3255749.735 3711156.894 1269465.628
Cytidine 5'-monophosphate (hydrate)_2 308183.1594 252826.7619 269183.2233 533661.1039 398053.998 5610184.75 4917237.014 5682004.913 3608841.25
Succinimide 5525051.992 2718007.556 4086831.847 1710100.95 1127556.348 1320658.287 2025385.488 1820036.541 1604484.357
Hexadecasphinganine_1 1378578.476 5497784.98 3040693.928 170897.1522 277641.6256 448142.9178 749271.0277 546679.4754 432604.5603
Linalyl isovalerate 4295079.582 2931678.866 3041590.384 918310.029 1982495.14 2133691.417 465999.6833 1848485.147 2495262.357
(4S)-4-Hydroxy-3-methylenedihydro-2(3H)-furanone 5478338.756 4230912.077 4629850.75 1463816.17 4588917.293 4450712.703 1059525.174 935695.0421 1294536.532
Cyromazine 662168.642 241890.3978 339339.8591 434143.4313 3207838.792 3034092.839 2574294.179 4623335.171 3852617.747
Nadolol 2611053.919 1484292.807 3513189.144 5333845.959 5158630.983 3139563.688 1052144.111 1989447.061 3737235.631
2-(12-Tridecyn-1-yl)furan 828063.2764 2496626.35 542691.0733 300278.5041 966522.9573 218322.5153 3466820.827 1156715.716 734203.2521
Pyridoxal 1004910.505 1219264.613 1849314.931 2680409.752 5059620.16 2871473.17 1100827.54 1465823.918 4188429.367
Myristoleic acid 962253.3722 650059.151 765484.8157 1422947.281 861929.4155 1141972.721 1212661.193 871410.4838 1758459.502
trans-p-Coumaraldehyde 2831739.35 1734235.879 2912975.988 3206071.323 3869949.457 3104040.275 2770404.82 2894976.363 4927233.518
Phenylglyoxylic acid 955981.2238 1112564.627 1538945.338 2540357.022 4911443.355 2688910.031 940582.7522 1339692.106 3942524.549
Acetic acid 2857764.652 2379942.872 1397917.564 2912279.79 2715593.094 2498547.25 3123877.709 5065106.655 3016825.637
Propam 447436.2852 397847.9394 2482260.314 809567.3543 970126.1218 869714.2257 5008242.583 3753741.028 1116924.471
Beta-Nicotinamide mononucleotide 3027065.451 1821739.07 1583192.9 552827.6041 548585.6165 303286.432 1345524.412 1134344.285 4884159.52
L-decyline 3863650.774 3885316.682 4554805.697 4511105.183 4552106.159 492403.517 676653.8394 515809.6934 538637.9748
dihydralazine_2 1379036.439 669375.3101 1018067.821 1107834.7 891108.2191 1320330.41 4732212.387 1036579.761 1133092.867
2-Methyl-4-quinolinol 112843.7539 106488.1045 104193.5595 390529.6073 1254038.406 619746.6821 1840981.77 4633319.75 4446115.508
L-(+)-Aspartic acid 1202002.228 715280.4573 338992.9197 1008343.478 1927892.594 759812.8639 1525650.957 2199192.708 4622011.268
Uracil_2 558098.7435 831129.7866 707859.9412 4569947.581 3521387.089 2138020.474 555192.1477 106295.2471 1492889.456
Paracetamol 1223991.467 1607732.089 1713909.159 1996453.692 4144816.775 3430713.203 2980127.241 3422093.175 3549892.869
Ethyl undecylenate 468943.998 3385521.555 4050918.465 534299.8344 1338909.755 3648094.515 397538.1241 3476544.582 572746.0075
Dibutyl sebacate 2391931.927 2711686.869 2302282.849 2680018.609 3188492.697 3731602.288 2520016.33 3448187.648 3692435.623
1-Isopropenyl-3-isopropylbenzene 3245562.663 2093124.205 697347.1567 2889067.945 574341.8035 441184.4944 2624562.799 2475532.848 447660.7632
Bis(2-ethylhexyl) amine 1690764.297 1720171.657 1695616.381 1009108.615 1843288.677 1940518.824 1732613.609 1841535.915 1441704.633
Homovanillic acid 2254939.398 2212087.416 2303540.372 1779284.249 1606617.424 1491274.826 2370967.914 2734638.917 1931249.501
DL-Arginine_3 1146635.713 685716.9626 1921219.712 1203271.205 581076.6164 388978.8411 703505.5461 812901.7253 656195.4591
(1S,4aS)-1,4a-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene_1 999608.2062 2753834.965 837519.9735 1067551.089 968147.5839 746544.3884 797751.6904 3887041.47 1526180.476
Crotanecine_1 490698.1765 219595.6987 195034.624 448580.9861 370347.2188 384316.5 422919.8673 358802.5936 310790.5806
.beta.-Estradiol 1533788.7 1926766.281 3733814.418 1912817.239 2781168.194 2612069.593 247367.887 2712442.361 2575025.749
Triisobutyl phosphate 1655955.305 2902325.169 1753955.872 1984005.015 1438033.361 1724910.759 2037426.422 3693787.575 1663372.464
5-Indolol_2 1325539.224 501626.5611 515350.7273 671138.8656 298475.1618 285661.8927 1486823.584 604712.09 1427439.475
N-(3-(S)-Hydroxybutyryl)homoserine lactone 409238.8297 3598349.22 2538506.059 593578.4344 492362.029 532552.2023 385420.374 740360.2312 760496.4192
Urocanic acid 2207984.157 3315413.233 1525492.538 953802.2634 498884.1003 2548746.183 2823885.532 2179243.387 2840435.943
1-Deoxy-L-mannitol 248919.2426 326881.7818 705062.5103 545491.5199 365672.0608 468494.6742 547905.5558 721528.8565 683792.0006
Gabapentin 1166828.825 380607.7665 343693.0609 906026.0425 2261474.437 485275.7568 393653.6257 2815671.146 3157203.607
Cyclopentadecanolide_1 1660789.744 3372761.755 2304238.491 1129015.824 1182873.311 818564.4611 697277.3068 1941520.24 507299.896
1-(4-Methoxyphenyl)-3-pentanone 1789657.058 1516241.839 2184179.933 1212027.885 1861030.178 2013137.508 620689.0797 808414.692 1207596.263
Penbutolol 1693932.854 3290646.39 1952761.348 2023660.673 2410653.093 2982323.439 1363418.861 2577206.585 1368185.765
Dioctyldimethylammonium chloride 2794707.227 3284035.06 2696428.137 3273212.572 2316317.719 2066282.142 1839513.966 2364992.56 2610806.644
2'-O-Methyladenosine 365153.5925 300588.5833 301021.3635 3253728.781 2659272.859 1140954.112 1295004.533 839344.7024 387626.4644
Elaeokanine C_1 746153.2557 3247759.664 775839.6012 959721.7876 772943.6543 845197.5457 1151596.914 751308.1172 779677.4672
6,9a-Dihydroxy-3,5a-dimethyl-9-methylenedecahydronaphtho[1,2-b]furan-2(3H)-one 1150302.704 1214520.877 1127348.711 2140109.52 955367.0641 3237888.147 1982217.697 2278584.672 1773691.583
3-Hydroxyoctanoic acid_1 617032.8792 2969308.741 396536.2753 410704.2099 349430.7875 578010.7588 407872.3645 560968.9597 803962.3699
N-methylethanolamine phosphate_1 363315.9551 361337.8329 165311.5186 301520.9004 205523.835 418973.9355 249052.8541 194775.9704 2941681.729
Adenylthiomethylpentose 999504.2761 598735.7944 129990.5495 527109.0593 985530.0902 154530.1574 1045522.799 557996.071 2892710.37
Phenethyl isothiocyanate 1375229.908 1704262.72 314445.6285 820881.9445 783935.2029 1246340.511 1693020.904 2108731.244 1244893.468
(2E)-2-Tetradecenal_1 462910.668 1083635.492 328627.5607 881939.5735 676586.139 462747.0136 1053437.499 548131.8251 679453.582
5-Indolol_3 380989.639 267715.7802 260932.7987 517494.9799 567978.3711 359229.7172 2857920.342 510069.0917 286068.7799
Gabaculine 1037132.873 388528.3901 2422967.325 880762.3175 654395.194 337793.3763 949519.7207 1219156.494 1536221.557
Hydroxycitronellal diethyl acetal 1460221.99 1375956.506 1549094.453 1401972.676 2279531.071 1732550.079 750534.134 920447.1461 1713721.449
Palmitamide_1 1622129.165 1470415.905 1911465.994 701477.5377 1046766.414 2398570.402 577731.8248 1726424.046 1539420.982
L-alpha-PALMITIN 2304050.302 1434582.554 1488430.596 686235.7742 851866.4199 972647.9344 986926.4286 1271059.11 1000204.438
N-Acetyl-L-cysteine 1754777.08 2297195.229 1108831.581 759063.081 767103.892 555348.1546 196410.0961 180199.1813 1155467.331
isopentenyl phosphate_1 399558.4081 277107.5511 272965.7599 712959.2557 264931.348 433712.1877 2106849.985 2294749.999 1381439.568
Diethylhexyl adipate_1 615185.2634 2279940.407 1099602.619 1080621.604 1163962.956 970593.0134 1600335.853 1279038.958 1075373.167
N-methylethanolamine phosphate_2 236579.1535 289030.5107 457392.5133 289085.0921 283381.8837 332410.3281 2261178.975 490816.8096 1992088.214
(S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid 1638843.916 2178515.197 1004249.352 752584.1917 682284.0946 426087.0631 83266.4423 76393.95851 1031009.787
(1S,4aS)-1,4a-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene_2 510677.9676 372706.8519 405540.3099 228702.3293 354613.9056 180537.635 436151.6684 2071465.012 1962376.097
Palmitamide_2 1018598.528 1071348.152 461653.5918 847218.546 2048503.1 1096414.691 628519.5458 1884058.869 1458516.341
9,10-EPOXYSTEARIC ACID_1 585061.613 1969081.943 771433.2119 1322634.564 894299.9782 1225801.888 983424.3462 1337401.92 904979.771
Rasagiline 179437.0568 357925.9669 215673.2641 164650.3203 144757.2605 105232.8317 149527.749 1179838.497 1940600.997
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol 1100703.782 837325.1418 1725157.165 848422.5074 972097.6911 961134.834 1898849.505 943425.868 1675288.118
cis-4-Hydroxycyclohexylacetic acid 663241.8879 421992.7578 1865457.411 332475.2952 314886.8729 462723.1173 544493.9051 891905.0966 1159745.98
Palmitelaidic acid 386768.8499 896096.6487 414413.2832 473503.1769 1857121.538 565542.9726 748806.8383 296996.6086 672435.1297
2,6-di-tert-butylhydroquinone_2 779690.9473 472943.2522 1768716.565 341715.7162 581663.0848 759235.7784 988585.2016 870185.1436 1063523.881
LINALYL BUTYRATE 750288.9076 363578.002 770539.5769 623959.6353 363258.9927 347721.1278 362573.4934 529394.0953 279105.9728
Damascenone_1 480990.2523 781015.5942 518921.8532 638793.7028 825720.0591 483466.4624 968507.6748 437085.0562 880725.9026
oxybutynin 897393.6646 804142.4398 664458.416 1203801.291 1691128.481 314518.607 960930.5349 288993.8972 1181245.904
1-(3-Heptyl-2-oxiranyl)-7-octene-2,4-diyne-1,6-diol_2 695341.8824 474576.4224 529852.387 387727.7571 291809.6706 374274.9641 527712.4682 512563.8283 770167.4509
N-methylethanolamine phosphate_3 518872.765 576363.4149 191503.9799 159317.5065 179095.3011 222193.7156 260513.7562 1593535.964 253310.466
3-Hydroxyoctanoic acid_2 595989.8922 224318.0227 344905.9745 370128.0744 315318.1247 194986.4297 704739.0122 355925.306 583587.8538
meglumine_1 320416.4227 562079.5269 344668.5259 371079.4894 203189.6592 587837.319 1051266.384 337827.3115 571166.2322
Piperonylic acid 222440.6955 111777.7792 164083.4888 1487773.57 422232.2013 673860.7265 324762.8916 311868.728 448837.6625
3-oxopalmitic acid 535284.3557 544457.109 757758.107 807909.3425 1459944.482 1336128.432 501803.3947 1081422.438 746621.2983
tridec-2-enal_1 656466.1243 126528.3038 516024.6498 353310.6968 314082.7561 130221.2693 358565.0658 662033.0844 706443.9726
tridec-2-enal_2 280130.5027 259321.8153 214252.4627 306629.1165 183848.893 208387.8494 238043.5624 289058.9929 660759.5994
octylphenol polyethoxylates 424570.9289 211968.509 405845.1171 656793.0768 1340741.092 310797.1607 233309.222 427095.732 472282.6863
10,16-Dihydroxyhexadecanoic acid 598303.8004 620844.8724 369399.5831 953998.6169 749302.0975 844313.0134 699236.7209 881188.6542 546230.2118
meglumine_2 188733.0933 353944.5542 376440.8686 236296.2892 248448.7043 442764.1048 1013344.766 1197738.795 330323.9554
(1S,4aS)-1,4a-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene_3 578712.1455 1157415.201 772536.8752 381876.2907 417368.1974 410315.9361 752280.6594 473361.8169 652453.2438
Crotanecine_2 470483.531 600130.5166 492288.3399 478234.5072 533648.6596 715950.3386 693773.8203 676330.2598 569135.3386
1-(1-Ethyl-1H-pyrrol-2-yl)ethanone_1 465720.8361 1049815.501 396641.6341 631060.8647 967684.8765 940548.195 1072325.507 954371.6911 1085289.49
(2S,8R)-2-Amino-8-hydroxydecanoic acid_1 375645.2411 389587.6076 584557.4154 496170.3974 371833.3792 270990.0903 370692.7925 448617.1896 822282.4995
(2S,8R)-2-Amino-8-hydroxydecanoic acid_2 209132.832 197566.041 382491.6651 508263.2672 543480.3493 150350.204 619799.4496 464295.957 590223.3744
Crotanecine_3 454999.4836 749596.8229 537088.26 321210.4729 491647.5506 282769.1614 652902.2671 478789.8707 382212.7649
2-Oxovaleric Acid 731455.3403 1028537.732 380980.3205 444696.6999 619476.9322 486692.5223 276957.2726 624893.719 403499.5351
Damascenone_2 312236.9183 289332.8396 574260.4161 367020.9071 381335.0742 382571.8952 361513.7764 371058.2532 482156.7783
Elaeokanine C_2 493715.6319 279214.7421 630982.0256 1021448.891 466511.9837 215510.1547 579894.9921 332484.1453 465263.1705
1,5-Dimethylbicyclo(3.2.1)octan-8-one oxime 241821.3419 232008.5352 1016294.053 276902.136 164881.6377 128024.6533 114515.8953 685792.4235 289087.1217
Ethyl levulinate 320553.861 402330.7275 319326.3671 297267.6473 299798.0306 312612.7069 403626.9098 603142.0108 342583.1603
butanethiol 174853.2676 554451.6306 733062.8477 406396.4687 462779.6892 994829.1844 119517.868 330090.741 182590.8183
N-methylethanolamine phosphate_4 493570.7283 164605.5261 277104.7853 467013.1463 327076.3031 597462.2085 593067.0052 246800.1671 990007.1236
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol_2 941544.6193 554087.5601 296541.9913 577221.833 480086.8256 760979.8331 634699.0242 419023.4202 287648.0121
meglumine_3 321603.618 798978.6948 508236.9036 894725.8584 972420.1083 450689.2259 539165.6264 441282.5476 444057.2312
5-Indolol_4 970882.0495 342571.2315 431818.0677 380836.0069 643152.8061 366479.1293 497810.9875 414728.102 667382.5474
DIHYDROFARNESOL 169973.5368 360819.9477 476983.9377 963673.5388 526242.4881 308800.9179 619642.3434 556207.91 284335.6866
4-Methyl-2-propyltetrahydro-2H-pyran-4-yl acetate 373104.6531 379812.1798 963429.2431 314578.1639 298817.0792 198760.528 334561.4751 405004.0262 454755.1655
Methyl 9-oxononanoate 99727.81357 516756.2849 143005.933 79702.03902 121186.5368 120290.7212 128289.8513 513965.9585 152296.9069
9,10-EPOXYSTEARIC ACID_2 789685.104 523971.5742 838910.0594 536094.4267 649760.6622 200446.4184 218679.7958 736265.0225 328983.9432
2,6-di-tert-butylhydroquinone_3 271731.8264 379754.4101 322390.5151 687563.3073 380150.9225 337256.9719 602677.7454 575263.311 683304.7397
2-Methylindole 163469.3526 472824.656 482265.2474 883123.9336 762767.2391 538878.0866 896547.1985 505656.6642 163978.0315
Amide C18 930863.7226 602058.7406 292570.0505 640849.9764 423869.8549 541810.4584 350307.5102 375321.2408 482924.8455
Hexadecasphinganine_2 920483.9224 709907.5263 769563.1109 401781.6053 217809.061 293988.5361 208098.7853 262936.619 324611.5679
Vanillyl alcohol_1 413412.1314 510611.7573 370525.4952 348044.3044 374101.5112 793701.4029 525345.9588 518988.905 417019.5063
8-Amino-7-oxononanoic acid 623672.0446 883645.5656 504997.9999 258484.3756 208350.9465 287303.0004 523288.2648 651725.5107 546175.8167
Pivagabine_1 453034.0052 464225.8633 392573.3348 778450.0566 339572.1319 320763.4949 531349.9978 508833.5768 844642.2751
1-(1-Ethyl-1H-pyrrol-2-yl)ethanone_2 438027.8329 427873.1939 725330.5055 615637.416 271833.256 843552.9953 372726.9357 662460.6485 365553.8703
ionene_1 281128.85 540255.3301 476113.1916 419415.9625 284263.0856 310137.5688 707101.984 809992.5937 543962.0413
D-Xylonolactone_2 316011.3667 265153.8089 519183.7587 584658.1857 244240.4847 214400.0529 225577.8446 614018.7319 239191.1071
3-Mercapto-3-methylbutyl acetate 292890.6196 645314.4321 356136.6112 724830.4473 247963.0554 261274.4558 326906.1274 292987.622 375972.2138
meglumine_4 357185.284 321617.0498 362180.7827 200619.2809 378460.6874 217362.6699 258640.2561 442295.0071 265408.1436
Ketoleucine_1 583976.7421 570067.3008 706673.8776 480127.9203 311557.6561 492651.7367 460468.0441 363887.2134 768078.3241
Crotanecine_4 362708.932 721303.4635 587839.5469 723022.4253 569118.0178 519809.6171 561500.7791 606205.9066 699341.4727
(+/-)-Muscone 372227.9955 260615.8835 760093.3741 262978.6463 647433.3706 261158.964 360122.1209 466878.8939 481843.0266
Abhexon 227433.7483 273685.9124 752700.3795 342359.7479 130310.7303 268223.7378 480811.073 624901.4785 186199.6487
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide 449207.3732 471939.2329 131672.0941 336364.8673 522622.0647 329974.4199 544773.346 369934.8898 475677.3751
Ketoleucine_2 380732.1184 284097.313 299191.1361 721774.6393 273702.195 241220.8828 475700.8133 307398.6092 508955.2617
2-Ethylhexyl 4-hydroxybenzoate_2 238280.8683 272570.151 173132.5119 264503.0355 252242.6797 339103.2522 306921.5112 355872.0852 281607.6299
Damascenone_3 240268.6974 192688.5903 312855.017 218699.3508 297821.7705 269607.0831 262324.6258 287085.9658 305921.1494
Pivagabine_2 109036.815 337183.252 497677.9105 178919.4167 692201.0283 181294.5182 264489.68 321802.1927 119101.7221
Damascenone_4 341958.8737 235497.4717 160763.6259 240863.8357 198605.0898 338139.6115 389695.4477 303182.4487 688245.175
Cyclopentadecanolide_2 283211.2224 238167.1833 173116.866 215832.7022 270411.9988 170345.578 446096.7909 318285.8366 401111.4163
cis-2-Carboxycyclohexyl-acetic acid 543356.0842 265317.2014 364407.0945 625744.3674 376221.8273 283841.9657 448287.809 666028.8126 291135.1939
fosetyl 559042.8921 345945.9148 662298.2808 605494.2689 193868.2745 469048.5124 468302.1537 291600.0387 566011.6999
6-Deoxy-3-O-methyl-beta-D-galactopyranose_1 432295.3162 319776.5465 654083.1539 290142.1186 401226.804 241464.9492 502280.0255 594872.2261 451472.7997
3-Hydroxyoctanoic acid_3 246952.1093 197888.5606 177356.8855 610142.4757 257008.6253 278924.926 222634.5549 226235.9741 328961.7959
(2S,8R)-2-Amino-8-hydroxydecanoic acid_3 307299.957 236978.5314 150499.3464 343556.1031 232914.4404 218838.5985 95210.957 230645.707 245509.6815
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate 125256.5493 158211.0348 146496.6741 121244.4454 211981.5363 214093.1278 242070.6238 552850.9357 322134.7261
ionene_2 351609.2901 266434.6352 321897.4913 327313.7352 269822.3554 471842.6218 440999.9279 321015.2904 331670.6819
trans-2-Heptene 342729.4402 189279.7556 279323.0007 445179.8798 350487.8582 216169.436 208992.22 616747.0898 408782.1369
p-Benzoquineone dioxime 240793.0861 202557.2888 611190.6656 408368.041 241852.0073 271621.6083 264064.5032 221943.188 257137.9224
(2E)-2-Tetradecenal_2 329636.5703 199073.5754 313153.5357 236287.0405 190635.9232 178585.4842 247866.1124 425636.0123 406067.9781
Dinitrosopentamethylenetetramine 376761.0135 295076.0864 342410.0697 178226.6979 389902.6753 308833.4403 581077.0207 352269.4235 430023.6208
N-methylethanolamine phosphate_5 181830.0338 150448.93 373664.0692 252984.232 525800.1607 153222.5225 233869.1667 255394.9365 262775.8048
Pivagabine_3 235535.9989 222743.6515 166615.5925 318533.8125 429354.8569 193854.9115 513958.0567 288950.4531 481585.4813
3,4-Methylenedioxyamphetamine 278189.8393 340704.4642 195307.1289 134627.0776 259923.8695 167978.7557 348832.3044 516911.4444 543081.4675
(2S,8R)-2-Amino-8-hydroxydecanoic acid_4 178085.1594 247272.1689 433809.6221 217608.3361 218063.7759 158867.6794 227146.9877 322237.6468 213530.3444
2-Ethylhexyl 4-hydroxybenzoate_3 164269.6013 324541.3327 354819.5826 389296.3207 94291.7516 262127.824 228085.3724 171072.8656 525325.4359
isopentenyl phosphate_2 201648.0834 201172.2354 243653.0255 253077.8865 281385.64 277127.5484 522439.9207 508432.3408 505364.1632
3,4-Dihydrocadalene 294358.2388 201404.0725 269943.1527 129815.4282 165359.2196 146632.5434 133607.8595 346800.5456 129536.5605
Vanillyl alcohol_2 493110.5731 273908.6477 280796.1148 353181.5285 356482.3309 423349.502 316771.2876 342570.9213 363135.7379
DL-Mevalonic acid 199246.6791 350373.238 205706.0668 237233.4794 246447.966 495408.2828 249777.0758 389056.6178 409231.2245
Diethylhexyl adipate_2 223236.4114 191790.0239 236138.9362 239281.9326 179746.4055 454705.8537 216512.2296 162185.2914 246538.3008
(2S,8R)-2-Amino-8-hydroxydecanoic acid_5 252066.4841 140277.1101 150499.3464 158709.8322 162542.1252 171762.9401 452349.2298 267176.5437 263276.4538
Phenmetrazine 192141.05 122337.973 294023.809 135571.7046 125287.3623 441843.8864 142057.0482 283791.1308 210759.4222
6-Deoxy-3-O-methyl-beta-D-galactopyranose_2 206142.8487 422237.2275 208450.8622 181102.1204 337603.211 190800.5798 289977.1231 281362.2953 364208.8361
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate 278566.4242 316935.8925 175075.6421 203831.2814 220608.2273 214143.5148 150587.1166 263519.0517 290561.9954
(2S,8R)-2-Amino-8-hydroxydecanoic acid_6 235655.5806 130922.0453 150499.3464 222439.9836 91234.14655 158892.1795 87650.24254 81361.37535 245509.6815
N-methylethanolamine phosphate_6 232860.0254 168622.4949 134344.9977 196621.8702 162997.7315 135452.7764 213716.9254 129796.5062 223775.7872
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 289415.1975 340152.8052 206631.0397 273271.1734 323115.91 214543.887 225337.8341 361030.3817 220836.7102
ionene_3 147485.9016 233553.1039 311530.4459 143929.7744 144530.5533 109165.048 246835.6725 217507.2761 279381.1206
5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide_2 226027.6909 240501.0531 376936.5018 141332.3034 225214.8603 179922.7975 171513.9098 218182.0031 239230.702
Sesquicineole 179175.8379 43806.2851 129437.4411 233271.7668 127187.8233 261484.1646 144410.3863 189016.0538 163517.6455
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol_3 155105.9275 303718.8604 249133.7224 221855.0337 118953.5132 164992.9723 141807.6497 150654.9098 90711.16832
ethylene thiourea 121412.8733 204831.4964 91324.94552 135385.2806 147836.4065 81243.98578 188929.9649 157504.9742 182393.5152
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Formula Annot. DeltaMass [ppm] Calc. MW m/z RT [min]
Creatine_1 C4 H9 N3 O2 1.87 131.06972 132.077 0.713
Lavandulol C10 H18 O 0.75 154.13588 155.14313 0.226
Carnosine C9 H14 N4 O3 0.87 226.10679 227.11387 0.613
Choline C5 H13 N O 4.74 103.1002 104.10748 0.649
Betaine C5 H11 N O2 3.02 117.07933 118.08662 0.751
2-Amino-1,3,4-octadecanetriol_1 C18 H39 N O3 -0.4 317.29287 318.30014 21.989
Propionic acid C3 H6 O2 4.69 74.03713 75.04469 0.706
D-(+)-Proline C5 H9 N O2 3.64 115.06375 116.07103 0.708
DL-Ornithine C5 H12 N2 O2 1.57 132.09009 133.09735 0.574
Diisobutyl adipate C14 H26 O4 0 258.18311 259.19038 24.673
Allopurinol_1 C5 H4 N4 O 1.14 136.03867 137.04595 1.217
L-Glutamic acid C5 H9 N O4 0.74 147.05327 148.06053 0.653
Nicotinamide C6 H6 N2 O 2.7 122.04834 123.05562 1.056
Isoleucine C6 H13 N O2 1.72 131.09485 132.10214 1.385
Allopurinol C5 H4 N4 O 1.32 136.03869 137.04597 2.335
Ectoine C6 H10 N2 O2 0.53 142.0743 143.08158 0.776
Dibutyl phthalate C16 H22 O4 -0.12 278.15178 279.15905 24.88
L-Tyrosine C9 H11 N O3 0.9 181.07406 182.08134 1.447
L-Phenylalanine C9 H11 N O2 0.53 165.07907 166.08635 2.968
beta-Alanyl-L-arginine C9 H19 N5 O3 1.48 245.14915 246.15608 0.625
DL-Glutamine C5 H10 N2 O3 1.77 146.0694 147.07665 0.64
Acetylcholine C7 H15 N O2 0.17 145.1103 146.11758 0.77
Inosine C10 H12 N4 O5 -0.36 268.08067 269.08795 2.335
DL-Arginine_1 C6 H14 N4 O2 0.61 174.11178 175.11906 0.621
Inosine-5'-monophosphate C10 H13 N4 O8 P -0.69 348.04686 349.05414 0.988
L-Pyroglutamic acid C5 H7 N O3 1.46 129.04278 130.0501 0.648
L-alpha-Glycerylphosphorylcholine C8 H20 N O6 P -0.12 257.10279 258.11007 0.65
Cytarabine C9 H13 N3 O5 -0.49 243.0854 244.09269 0.948
D-(-)-serine C3 H7 N O3 1.84 105.04279 106.05033 0.642
L-Isoleucine C6 H13 N O2 1.55 131.09483 132.10211 1.295
Spermine C10 H26 N4 0.65 202.21588 203.22312 0.519
D-(+)-Pyroglutamic Acid C5 H7 N O3 1.81 129.04283 130.05012 1.154
2-(4-Methylthiazol-5-yl)ethyl butyrate C10 H15 N O2 S -0.12 213.08232 214.0896 0.502
L-Lysine C6 H14 N2 O2 1.14 146.10569 147.11295 0.576
Texanol C12 H24 O3 0.17 216.17258 217.17987 0.395
3-Methylhistidine C7 H11 N3 O2 0.18 169.08516 170.09243 0.618
L-(-)-Methionine C5 H11 N O2 S 0.9 149.05118 150.05846 0.99
Triethyl phosphate C6 H15 O4 P 0.86 182.07095 183.07823 16.459
5-Nitro-o-toluidine C7 H8 N2 O2 1.23 152.05877 153.06596 0.614
Diethanolamine_1 C4 H11 N O2 2.25 105.07922 106.08664 0.617
L-Histidine C6 H9 N3 O2 1 155.06963 156.07691 0.615
Tetrahydrothiophene-2-carboxylic acid C5 H8 O2 S 0.98 132.02463 150.05845 0.981
3-methylthymine C6 H8 N2 O2 1.09 140.05873 141.06581 0.898
D-PANTOTHENIC ACID C9 H17 N O5 -0.09 219.11065 220.11795 4.71
Creatine_2 C4 H9 N3 O2 1.52 131.06968 132.07695 0.988
D-(+)-Tryptophan C11 H12 N2 O2 0.17 204.08991 205.0972 7.327
Isocytosine_1 C4 H5 N3 O 3.64 111.04367 112.05094 0.948
Methyl caffeate C10 H10 O4 0.62 194.05803 195.0653 0.431
Acetyl-L-carnitine C9 H17 N O4 0.39 203.11584 204.12311 0.987
4-one C9 H14 O2 0.82 154.09951 155.10678 0.058
acetic acid geranyl ester C12 H20 O2 0.56 196.14644 197.15372 0.477
Tetraethylene glycol C8 H18 O5 0.46 194.11551 195.12283 4.856
Cyprodenate C13 H25 N O2 0.29 227.18859 228.19589 21.779
Guanosine monophosphate C10 H14 N5 O8 P -0.7 363.05775 364.06502 0.997
Adenosine 5'-monophosphate C10 H14 N5 O7 P -0.83 347.06279 348.07007 0.95
Dihydrothymine C5 H8 N2 O2 2.26 128.05887 129.06616 0.692
2-Ethylhexyl 4-hydroxybenzoate_1 C15 H22 O3 -0.52 250.15677 251.16399 0.869
4-ACETAMIDOBUTYRIC ACID C6 H11 N O3 0.99 145.07404 146.08131 11.984
TURMERONE, AR- C15 H20 O 1.12 216.15166 217.15893 0.471
Benzamide_1 C7 H7 N O 2.24 121.05303 122.06031 0.056
Benzamide_2 C7 H7 N O 2.31 121.05304 122.06033 0.43
Citric acid C6 H8 O7 0 192.027 210.06084 1.152
Furfural C5 H4 O2 4.08 96.02152 97.02902 0.718
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione C9 H12 N2 O6 -0.48 244.06942 267.05861 1.357
Guanine_1 C5 H5 N5 O 0.79 151.04953 152.05681 2.36
Butyl acetate C6 H12 O2 3.13 116.08409 117.09137 0.47
N-Acetyl-L-aspartic acid C6 H9 N O5 0.54 175.04817 176.05544 1.008
L-(+)-norleucine C6 H13 N O2 1.85 131.09487 132.10215 0.32
D-(-)-Aspartic acid C4 H7 N O4 1.33 133.03768 134.04499 0.641
Cytidine 5'-monophosphate (hydrate)_1 C9 H14 N3 O8 P -0.66 323.05164 324.05892 0.785
Uracil_1 C4 H4 N2 O2 3.74 112.0277 113.03497 1.353
D-benzylpenicilloic acid C16 H20 N2 O5 S -0.4 352.10915 353.11643 15.982
4-Guanidinobutyric acid C5 H11 N3 O2 0.58 145.08521 146.09249 0.95
Phosphoric acid H3 O4 P 4.9 97.97738 98.98474 0.641
zopiclone C17 H17 Cl N6 O3 -1.66 388.10442 389.11166 24.704
Hydrolyzed fumonisin B1 C22 H47 N O5 -0.36 405.34528 406.35256 22.14
Glycerylphosphorylethanolamine C5 H14 N O6 P 0.15 215.05591 216.06323 0.653
Atagabalin C10 H19 N O2 1.01 185.14177 186.14904 28.953
N-Undecanoylglycine C13 H25 N O3 -0.17 243.1834 244.19068 20.548
Allopurinol_2 C5 H4 N4 O 1.2 136.03867 137.04595 0.992
Hexitol C6 H14 O6 0.52 182.07913 183.0865 0.646
Acetylarginine C8 H16 N4 O3 1.27 216.12251 217.12979 0.628
Stachydrine C7 H13 N O2 0.76 143.09474 144.10202 0.803
Norepinephrine C8 H11 N O3 0.51 169.07398 170.08125 1.166
Acetyl-beta-methylcholine C8 H17 N O2 0.65 159.12603 160.13331 0.948
senkyunolide B C12 H12 O3 0.51 204.07875 205.08603 24.876
Bis(4-ethylbenzylidene)sorbitol C24 H30 O6 -0.08 414.2042 415.21139 23.732
5-Ethyl-4-hydroxy-3(2H)-furanone C6 H8 O3 2.72 128.04769 129.05491 24.676
2,3-Octadiene-5,7-diyn-1-ol C8 H6 O 1.84 118.04208 136.07587 1.444
2-Amino-4-methylpyrimidine C5 H7 N3 4.61 109.0645 110.07178 0.61
Triethyl citrate C12 H20 O7 -0.26 276.12083 299.11006 16.274
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide C8 H13 N O2 0.79 155.09475 156.10202 0.92
DL-Citrulline C6 H13 N3 O3 0.51 175.09578 176.10309 0.684
Epicillin C16 H21 N3 O4 S -0.29 351.12517 352.13245 15.798
Guanine_2 C5 H5 N5 O 0.71 151.04952 152.0568 0.953
Lorbamate C12 H22 N2 O4 2.23 258.15853 130.08654 0.956
Citroflex 4 C18 H32 O7 -0.53 360.21461 378.24848 24.792
1-Tetradecylamine C14 H31 N 0.34 213.24572 214.253 22.702
ethyl adipate C10 H18 O4 1.38 202.12079 203.12794 24.673
2,3,5,6-Tetrahydro-1H-indole-5,6-diol C8 H11 N O2 1.34 153.07918 136.0759 1.456
Tiformin C5 H12 N4 O 0.65 144.1012 145.10848 0.811
Taurine C2 H7 N O3 S 1.96 125.01491 126.02225 0.643
Isocytosine_2 C4 H5 N3 O 4.41 111.04375 245.07673 1.347
3-(4-Methyl-3-pentenyl)thiophene C10 H14 S 4.75 166.08241 167.08969 3.006
(−)-trans-Methyl dihydrojasmonate C13 H22 O3 0.18 226.15694 227.16426 17.574
Citroflex A-4 C20 H34 O8 -0.2 402.22529 403.23257 25.772
7,14,16-Trihydroxy-3-(hydroxymethyl)-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one C18 H26 O6 -0.64 338.17272 356.20655 24.541
(+)-D-Isosorbide C6 H10 O4 1.69 146.05816 129.05488 24.664
5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide_1 C5 H8 N6 O 3.21 168.0765 169.08377 0.601
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine C10 H16 N4 O5 -1.44 272.11168 273.1189 0.775
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) C12 H23 N O7 0.71 293.14766 294.15494 16.356
2-(Diethylamino)ethanol C6 H15 N O 2.69 117.11568 118.12296 1.229
2-Decylfuran C14 H24 O 0.43 208.18281 209.19012 23.437
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone C10 H16 O3 0.19 184.10998 185.11726 24.655
lauric acid C12 H24 O2 -0.52 200.17753 218.21132 16.961
N.pi.-Methyl-L-histidine C7 H11 N3 O2 -1.14 169.08493 211.11867 0.778
4-{(Z)-[(4E,7Z,16Z,19Z)-1-Hydroxy-4,7,10,13,16,19-docosahexaen-1-ylidene]amino}butanoic acid C26 H39 N O3 -0.36 413.29285 414.30012 25.34
p-Toluquinone C7 H6 O2 2.71 122.03711 123.04439 1.448
oxiracetam C6 H10 N2 O3 0.3 158.06919 176.103 0.674
Nitrosoguvacoline C7 H10 N2 O3 0.82 170.06928 171.07646 0.799
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone C13 H16 O3 0.42 220.11004 221.11732 24.434
Ethyl cinnamate_1 C11 H12 O2 1.08 176.08392 177.09117 0.165
Ethyl cinnamate_2 C11 H12 O2 1.84 176.08405 177.09125 26.957
phosphoethanolamine C2 H8 N O4 P 0.86 141.01921 142.02653 0.639
Dicyclohexylamine C12 H23 N 1.25 181.18328 182.19055 14.959
4-phenylsemicarbazide C7 H9 N3 O 1.78 151.07483 152.08211 0.604
dihydralazine_1 C8 H10 N6 1.84 190.09704 191.10438 0.588
propionylcarnitine C10 H19 N O4 0.19 217.13145 218.13873 1.753
Benserazide C10 H15 N3 O5 -0.2 257.10112 258.1084 1.302
1-(3-Heptyl-2-oxiranyl)-7-octene-2,4-diyne-1,6-diol_1 C17 H24 O3 -0.06 276.17253 294.20636 24.377
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol_1 C7 H15 N O4 0.76 177.10024 178.10749 1.352
methylphenylsulfoxide C7 H8 O S 0.05 140.02959 178.99275 0.867
dihydrobunolol C17 H27 N O3 -0.17 293.19904 294.20632 24.394
2-Amino-1,3,4-octadecanetriol_2 C18 H39 N O3 -0.29 317.2929 318.30018 21.593
Hexadecanamide C16 H33 N O 0.24 255.25627 256.26355 24.801
2,6-di-tert-butylhydroquinone_1 C14 H22 O2 0.46 222.16208 223.16937 14.407
2-Aminonicotinic acid C6 H6 N2 O2 1.47 138.04313 139.05033 1.274
DL-Arginine_2 C6 H14 N4 O2 0.64 174.11179 175.11906 0.852
11-Aminoundecanoic acid C11 H23 N O2 0.17 201.17291 202.18019 1.115
(6Z)-9-Hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one C15 H24 O3 -0.16 252.1725 253.17978 23.858
Allantoin C4 H6 N4 O3 0.63 158.04409 159.05143 0.704
Diethyl malonate_1 C7 H12 O4 0.13 160.07358 161.08099 0.315
5-Indolol_1 C8 H7 N O 2.09 133.05304 134.06024 15.003
(2S)-2-Amino-8-hydroxyoctanoic acid C8 H17 N O3 1.09 175.12103 158.11763 0.107
Levofloxacin C18 H20 F N3 O4 -1.02 361.14342 362.15069 14.45
Triphenyl phosphate C18 H15 O4 P -0.62 326.07059 327.07785 24.156
Diethyl malonate_2 C7 H12 O4 0.64 160.07366 161.08092 0.418
N-Acetyl-L-histidine C8 H11 N3 O3 0.51 197.08014 198.08742 1.728
2-Isopropyl-6-methoxypyrazine C8 H12 N2 O 0.95 152.09511 153.10238 1.159
Maleamic acid C4 H5 N O3 3.88 115.02739 116.03464 0.633
Bis(methylbenzylidene)sorbitol C22 H26 O6 -0.38 386.17279 404.20661 22.852
Clavam-2-carboxylate C6 H7 N O4 -1.34 157.0373 190.07111 0.993
Palmitoleic acid C16 H30 O2 1.16 254.22487 272.2587 24.813
DL-Cycloserine C3 H6 N2 O2 -1.76 102.04275 205.09218 0.526
Geranyl formate C11 H18 O2 0.98 182.13086 183.13809 0.301
6-O-Phosphonohex-2-ulofuranose C6 H13 O9 P -0.7 260.02954 261.0368 0.654
Gly-Leu C8 H16 N2 O3 0.56 188.1162 189.12347 0.595
Diethanolamine_2 C4 H11 N O2 3.63 105.07936 106.08674 0.931
Propyl benzoate C10 H12 O2 1.38 164.08396 165.09123 24.199
Allylamine C3 H7 N 4.84 57.05813 58.06564 0.599
Leaf salicylate C13 H16 O3 -1.12 220.1097 253.14316 24
D-Xylonolactone_1 C5 H8 O5 4.12 148.03778 149.04505 5.453
Palmitelaidic acid methyl ester C17 H32 O2 0.33 268.24032 269.24755 24.733
N,N-Dimethyldecylamine N-oxide C12 H27 N O 0.3 201.20933 202.2166 19.883
delta-guanidinovaleric acid C6 H13 N3 O2 0.63 159.10088 160.10815 1.827
Cytidine 5'-monophosphate (hydrate)_2 C9 H14 N3 O8 P -0.71 323.05162 324.05887 0.961
Succinimide C4 H5 N O2 3.38 99.03236 100.03983 0.955
Hexadecasphinganine_1 C16 H35 N O2 0.19 273.26683 274.27411 22.318
Linalyl isovalerate C15 H26 O2 -0.03 238.19327 271.22675 24.232
(4S)-4-Hydroxy-3-methylenedihydro-2(3H)-furanone C5 H6 O3 2.11 114.03193 137.02109 0.424
Cyromazine C6 H10 N6 1.83 166.097 167.10426 0.584
Nadolol C17 H27 N O4 -0.24 309.19393 310.20121 24.676
2-(12-Tridecyn-1-yl)furan C17 H26 O 0.84 246.19857 279.23163 24.132
Pyridoxal C8 H9 N O3 0.75 167.05837 168.06565 0.976
Myristoleic acid C14 H26 O2 0.42 226.19338 227.20056 23.995
trans-p-Coumaraldehyde C9 H8 O2 0.95 148.05257 149.05983 23.924
Phenylglyoxylic acid C8 H6 O3 0.43 150.03176 168.06558 0.993
Acetic acid C2 H4 O2 -1.15 60.02106 162.07608 0.723
Propam C7 H10 N2 O 0.82 138.07943 139.08668 0.947
Beta-Nicotinamide mononucleotide C11 H15 N2 O8 P -0.9 334.0563 335.06358 0.803
L-decyline C10 H21 N O2 -0.46 187.15714 188.16442 0.238
dihydralazine_2 C8 H10 N6 -3.28 190.09607 403.17966 0.157
2-Methyl-4-quinolinol C10 H9 N O 0.48 159.06849 160.07577 3.219
L-(+)-Aspartic acid C4 H7 N O4 1.26 133.03768 134.04494 0.994
Uracil_2 C4 H4 N2 O2 3.92 112.02772 113.03499 0.981
Paracetamol C8 H9 N O2 0.87 151.06346 152.07074 1.165
Ethyl undecylenate C13 H24 O2 -0.08 212.17761 213.18489 0.425
Dibutyl sebacate C18 H34 O4 -1.18 314.24534 332.27913 23.812
1-Isopropenyl-3-isopropylbenzene C12 H16 0.93 160.12535 161.13258 0.257
Bis(2-ethylhexyl) amine C16 H35 N 0.79 241.27714 242.28442 23.605
Homovanillic acid C9 H10 O4 0.66 182.05803 165.05472 23.015
DL-Arginine_3 C6 H14 N4 O2 0.44 174.11175 175.11903 0.986
(1S,4aS)-1,4a-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene_1 C12 H20 0.56 164.15659 165.16389 2.696
Crotanecine_1 C8 H13 N O3 1.61 171.08982 204.12303 0.038
.beta.-Estradiol C18 H24 O2 0.55 272.17778 273.18506 24.856
Triisobutyl phosphate C12 H27 O4 P -0.32 266.16461 267.17189 24.141
5-Indolol_2 C8 H7 N O 2.29 133.05307 156.0423 7.88
N-(3-(S)-Hydroxybutyryl)homoserine lactone C8 H13 N O4 0.98 187.08464 188.09193 0.975
Urocanic acid C6 H6 N2 O2 0.64 138.04302 139.05029 1.031
1-Deoxy-L-mannitol C6 H14 O5 0.44 166.0842 189.07342 0.846
Gabapentin C9 H17 N O2 1.72 171.12622 213.16006 25.617
Cyclopentadecanolide_1 C15 H28 O2 -0.38 240.20884 258.24271 24.556
1-(4-Methoxyphenyl)-3-pentanone C12 H16 O2 -0.77 192.11488 193.1223 23.964
Penbutolol C18 H29 N O2 0.44 291.21996 292.22723 24.559
Dioctyldimethylammonium chloride C18 H39 N -0.72 269.30806 270.31533 24.263
2'-O-Methyladenosine C11 H15 N5 O4 -0.45 281.11228 282.11953 3.954
Elaeokanine C_1 C12 H21 N O2 -0.86 211.15705 212.16428 25.185
6,9a-Dihydroxy-3,5a-dimethyl-9-methylenedecahydronaphtho[1,2-b]furan-2(3H)-one C15 H22 O4 -0.08 266.15179 267.15905 23.897
3-Hydroxyoctanoic acid_1 C8 H16 O3 -1.33 160.10973 161.11713 29.44
N-methylethanolamine phosphate_1 C3 H10 N O4 P 1.19 155.03493 156.04221 28.991
Adenylthiomethylpentose C11 H15 N5 O3 S -0.24 297.08949 298.09674 8.434
Phenethyl isothiocyanate C9 H9 N S 1.74 163.04585 164.05313 22.977
(2E)-2-Tetradecenal_1 C14 H26 O -0.45 210.19827 228.23222 23.941
5-Indolol_3 C8 H7 N O 2.41 133.05308 134.06027 29.581
Gabaculine C7 H9 N O2 1.36 139.06352 157.09737 0.85
Hydroxycitronellal diethyl acetal C14 H30 O3 0 246.21949 247.2268 24.393
Palmitamide_1 C16 H33 N O -2.17 255.25566 288.28912 23.32
L-alpha-PALMITIN C19 H38 O4 0.41 330.27714 331.28442 25.97
N-Acetyl-L-cysteine C5 H9 N O3 S 0.64 163.03042 146.02716 0.828
isopentenyl phosphate_1 C5 H11 O4 P 2.4 166.03989 167.0469 16.201
Diethylhexyl adipate_1 C22 H42 O4 1.22 370.30876 371.31583 24.636
N-methylethanolamine phosphate_2 C3 H10 N O4 P 1.52 155.03498 156.04226 10.639
(S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid C5 H7 N O2 S 0.61 145.01984 146.02711 0.824
(1S,4aS)-1,4a-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene_2 C12 H20 0.15 164.15653 182.19032 9.122
Palmitamide_2 C16 H33 N O -0.08 255.25619 256.26349 25.766
9,10-EPOXYSTEARIC ACID_1 C18 H34 O3 -0.73 298.25058 299.25787 23.926
Rasagiline C12 H13 N 1.51 171.10506 172.11234 24.041
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol C10 H20 O4 -0.06 204.13615 205.14337 17.268
cis-4-Hydroxycyclohexylacetic acid C8 H14 O3 0.66 158.0944 159.10171 1.57
Palmitelaidic acid C16 H30 O2 1.93 254.22507 255.23235 24.169
2,6-di-tert-butylhydroquinone_2 C14 H22 O2 1.04 222.16221 205.15907 3.122
LINALYL BUTYRATE C14 H24 O2 -2.12 224.17715 225.18443 23.702
Damascenone_1 C13 H18 O -0.1 190.13575 223.16913 1.588
oxybutynin C22 H31 N O3 -2.48 357.22951 358.23679 25.886
1-(3-Heptyl-2-oxiranyl)-7-octene-2,4-diyne-1,6-diol_2 C17 H24 O3 -0.16 276.1725 277.17977 23.005
N-methylethanolamine phosphate_3 C3 H10 N O4 P 0.4 155.03481 156.04208 7.044
3-Hydroxyoctanoic acid_2 C8 H16 O3 0.23 160.10998 202.14379 3.477
meglumine_1 C7 H17 N O5 0.56 195.11078 196.11806 17.7
Piperonylic acid C8 H6 O4 2.23 166.02698 167.03426 27.591
3-oxopalmitic acid C16 H30 O3 -1.06 270.21921 253.2157 24.917
tridec-2-enal_1 C13 H24 O 0.06 196.18273 197.19003 2.83
tridec-2-enal_2 C13 H24 O -0.11 196.18269 229.21608 6.362
octylphenol polyethoxylates C16 H26 O2 -0.7 250.1931 251.20035 23.788
10,16-Dihydroxyhexadecanoic acid C16 H32 O4 -0.61 288.22988 289.23716 25.742
meglumine_2 C7 H17 N O5 -1.01 195.11048 196.11775 9.366
(1S,4aS)-1,4a-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene_3 C12 H20 0.52 164.15659 165.16388 1.439
Crotanecine_2 C8 H13 N O3 0.22 171.08958 172.0968 9.38
1-(1-Ethyl-1H-pyrrol-2-yl)ethanone_1 C8 H11 N O 0.59 137.08414 138.09148 12.347
(2S,8R)-2-Amino-8-hydroxydecanoic acid_1 C10 H21 N O3 0.92 203.15233 204.15961 12.28
(2S,8R)-2-Amino-8-hydroxydecanoic acid_2 C10 H21 N O3 0.24 203.15219 204.15947 3.234
Crotanecine_3 C8 H13 N O3 0.31 171.0896 172.09682 12.603
2-Oxovaleric Acid C5 H8 O3 1.89 116.04756 134.08127 3.683
Damascenone_2 C13 H18 O 0.73 190.1359 191.14323 20.209
Elaeokanine C_2 C12 H21 N O2 -0.05 211.15722 212.16458 18.18
1,5-Dimethylbicyclo(3.2.1)octan-8-one oxime C10 H17 N O 0.8 167.13115 168.13834 19.821
Ethyl levulinate C7 H12 O3 2.7 144.07903 145.08631 7.331
butanethiol C4 H10 S 0.54 90.05037 91.05765 27.396
N-methylethanolamine phosphate_4 C3 H10 N O4 P 1.89 155.03504 156.04231 6.146
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol_2 C7 H15 N O4 0.79 177.10025 178.10754 11.285
meglumine_3 C7 H17 N O5 1.06 195.11088 178.1076 26.854
5-Indolol_4 C8 H7 N O 2.24 133.05306 156.04231 8.86
DIHYDROFARNESOL C15 H28 O -1.98 224.21357 225.22087 24.536
4-Methyl-2-propyltetrahydro-2H-pyran-4-yl acetate C11 H20 O3 -0.38 200.14117 242.1749 3.987
Methyl 9-oxononanoate C10 H18 O3 0.77 186.12574 187.13304 22.007
9,10-EPOXYSTEARIC ACID_2 C18 H34 O3 -1.85 298.25024 316.28412 25.71
2,6-di-tert-butylhydroquinone_3 C14 H22 O2 1.13 222.16223 223.16936 12.9
2-Methylindole C9 H9 N 1.75 131.07373 132.08101 0.324
Amide C18 C18 H37 N O 0.68 283.28771 284.29498 24.456
Hexadecasphinganine_2 C16 H35 N O2 -0.83 273.26655 274.27383 22.763
Vanillyl alcohol_1 C8 H10 O3 0.72 154.06311 172.09671 9.344
8-Amino-7-oxononanoic acid C9 H17 N O3 3.33 187.12147 188.1288 28.476
Pivagabine_1 C9 H17 N O3 0.52 187.12094 188.12824 9.873
1-(1-Ethyl-1H-pyrrol-2-yl)ethanone_2 C8 H11 N O 0.96 137.0842 170.1178 5.111
ionene_1 C13 H18 0.34 174.14091 175.14815 21.233
D-Xylonolactone_2 C5 H8 O5 3.91 148.03775 149.04503 12.544
3-Mercapto-3-methylbutyl acetate C7 H14 O2 S -2.11 162.07111 163.07843 12.291
meglumine_4 C7 H17 N O5 0.24 195.11072 196.118 13.926
Ketoleucine_1 C6 H10 O3 1.19 130.06315 131.07054 5.286
Crotanecine_4 C8 H13 N O3 1.24 171.08976 154.08641 4.086
(+/-)-Muscone C16 H30 O 1.5 238.23002 256.26376 23.454
Abhexon C7 H10 O3 4.91 142.06369 221.08501 18.008
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide C12 H19 N O 2.81 193.14721 194.15448 25.18
Ketoleucine_2 C6 H10 O3 1.51 130.06319 131.07068 0.201
2-Ethylhexyl 4-hydroxybenzoate_2 C15 H22 O3 -0.49 250.15677 251.16402 18.763
Damascenone_3 C13 H18 O 2.73 190.13628 223.16969 20.48
Pivagabine_2 C9 H17 N O3 0.9 187.12101 188.12829 12.629
Damascenone_4 C13 H18 O 1.79 190.13611 191.14345 16.929
Cyclopentadecanolide_2 C15 H28 O2 -0.07 240.20891 241.21617 6.368
cis-2-Carboxycyclohexyl-acetic acid C9 H14 O4 0.23 186.08925 169.08601 5.135
fosetyl C2 H7 O3 P 1.81 110.01348 111.02067 20.037
6-Deoxy-3-O-methyl-beta-D-galactopyranose_1 C7 H14 O5 0.7 178.08425 196.118 5.333
3-Hydroxyoctanoic acid_3 C8 H16 O3 0.41 160.11001 202.14381 6.127
(2S,8R)-2-Amino-8-hydroxydecanoic acid_3 C10 H21 N O3 1.39 203.15243 204.1597 27.638
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate C16 H31 N O4 -0.02 301.2253 284.22214 1.988
ionene_2 C13 H18 0.86 174.141 216.17479 15.51
trans-2-Heptene C7 H14 2.23 98.10977 214.25323 11.063
p-Benzoquineone dioxime C6 H6 N2 O2 3.62 138.04343 139.05054 19.987
(2E)-2-Tetradecenal_2 C14 H26 O 2.51 210.19889 211.20633 19.389
Dinitrosopentamethylenetetramine C5 H10 N6 O2 0.57 186.08663 187.09401 16.092
N-methylethanolamine phosphate_5 C3 H10 N O4 P 1.88 155.03504 156.04231 12.962
Pivagabine_3 C9 H17 N O3 1.06 187.12104 188.12839 12.373
3,4-Methylenedioxyamphetamine C10 H13 N O2 0.73 179.09476 180.10205 12.842
(2S,8R)-2-Amino-8-hydroxydecanoic acid_4 C10 H21 N O3 0.39 203.15222 204.1595 3.929
2-Ethylhexyl 4-hydroxybenzoate_3 C15 H22 O3 -0.75 250.15671 283.19028 27.512
isopentenyl phosphate_2 C5 H11 O4 P 1.66 166.03977 167.04682 20.685
3,4-Dihydrocadalene C15 H20 0.4 200.15658 233.18997 27.536
Vanillyl alcohol_2 C8 H10 O3 1.18 154.06318 172.09688 3.5
DL-Mevalonic acid C6 H12 O4 3.79 148.07412 131.07091 29.749
Diethylhexyl adipate_2 C22 H42 O4 0.62 370.30854 371.31577 18.421
(2S,8R)-2-Amino-8-hydroxydecanoic acid_5 C10 H21 N O3 0 203.15214 204.15942 28.338
Phenmetrazine C11 H15 N O 0.91 177.11553 178.1228 10.527
6-Deoxy-3-O-methyl-beta-D-galactopyranose_2 C7 H14 O5 -0.12 178.0841 179.09134 12.789
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate C10 H17 N O2 1.21 183.12615 184.13354 27.187
(2S,8R)-2-Amino-8-hydroxydecanoic acid_6 C10 H21 N O3 -0.73 203.15199 204.15927 27.501
N-methylethanolamine phosphate_6 C3 H10 N O4 P -0.18 155.03472 156.04199 11.837
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline C11 H15 N 1.41 161.12068 194.15413 21.775
ionene_3 C13 H18 -0.96 174.14068 175.14789 14.089
5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide_2 C5 H8 N6 O -0.81 168.07582 169.0831 26.941
Sesquicineole C15 H26 O 0.62 222.1985 255.23201 10.93
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol_3 C7 H15 N O4 0.72 177.10024 178.10753 13.252
ethylene thiourea C3 H6 N2 S 2.32 102.02541 103.03247 9.991
METABOLITES_END
#END