#METABOLOMICS WORKBENCH boryana_ptrva_20240116_204541 DATATRACK_ID:4580 STUDY_ID:ST003084 ANALYSIS_ID:AN005042
VERSION 1
CREATED_ON 02-16-2024
#PROJECT
PR:PROJECT_TITLE Metabolomics of Mouse Embryonic CSF Following Maternal Immune Activation
PR:PROJECT_SUMMARY The embryonic cerebrospinal fluid (eCSF) is critical for the developing central
PR:PROJECT_SUMMARY nervous system (CNS), from neurogenesis to lifelong cognitive functions. Changes
PR:PROJECT_SUMMARY in eCSF composition due to inflammation can impact brain function. We recently
PR:PROJECT_SUMMARY identified an abnormal cytokine signature in eCSF following maternal immune
PR:PROJECT_SUMMARY activation (MIA), a mouse model of autism spectrum disorder (ASD). We
PR:PROJECT_SUMMARY hypothesized that MIA leads to other alterations in eCSF composition and
PR:PROJECT_SUMMARY employed untargeted metabolomics to profile changes in the eCSF metabolome in
PR:PROJECT_SUMMARY mice after inducing MIA with polyI:C. We report these data here as a resource,
PR:PROJECT_SUMMARY including a comprehensive MS1 and MS2 reference dataset, and present additional
PR:PROJECT_SUMMARY datasets comparing two mouse strains (CD-1 and C57Bl/6) and two developmental
PR:PROJECT_SUMMARY time points (E12.5 and E14.5). Targeted metabolomics further validated changes
PR:PROJECT_SUMMARY in eCSF upon MIA. We show a significant elevation of glucocorticoids and
PR:PROJECT_SUMMARY kynurenine pathway related metabolites. Both pathways are relevant for
PR:PROJECT_SUMMARY suppressing inflammation or could be informative as disease biomarkers. Our
PR:PROJECT_SUMMARY resource should inform future mechanistic studies regarding the etiology of MIA
PR:PROJECT_SUMMARY neuropathology and roles and contributions of eCSF metabolites to brain
PR:PROJECT_SUMMARY development.
PR:INSTITUTE Boston Childrens Hospital
PR:LAST_NAME Petrova
PR:FIRST_NAME Boryana
PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA
PR:EMAIL boryana.petrova@childrens.harvard.edu
PR:PHONE 6173557433
PR:DOI http://dx.doi.org/10.21228/M8ST6K
#STUDY
ST:STUDY_TITLE Metabolome changes in embryonic CSF (Part 6)
ST:STUDY_SUMMARY Untargeted MS analysis of embryonic CSF at E12.5, 2.5 hours after PolyI:C or
ST:STUDY_SUMMARY saline injection into the mother.
ST:INSTITUTE Boston Children's Hospital, Harvard Medical School
ST:LABORATORY Kanarek Lab
ST:LAST_NAME Petrova
ST:FIRST_NAME Boryana
ST:ADDRESS Enders 1116.2 300 Longwood Ave
ST:EMAIL Boryana.Petrova@childrens.harvard.edu
ST:PHONE 6179197352
ST:SUBMIT_DATE 2024-01-16
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Mus musculus
SU:TAXONOMY_ID 10090
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS - 10 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP968; Sample source information=embryonic CSF 6
SUBJECT_SAMPLE_FACTORS - 8 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP964; Sample source information=embryonic CSF 2
SUBJECT_SAMPLE_FACTORS - 9 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP966; Sample source information=embryonic CSF 4
SUBJECT_SAMPLE_FACTORS - 4 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP963; Sample source information=embryonic CSF 1
SUBJECT_SAMPLE_FACTORS - 5 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP965; Sample source information=embryonic CSF 3
SUBJECT_SAMPLE_FACTORS - 6 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP967; Sample source information=embryonic CSF 5
SUBJECT_SAMPLE_FACTORS - 7 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP969; Sample source information=embryonic CSF 7
SUBJECT_SAMPLE_FACTORS - 1 Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP970; Sample source information=mock tube
SUBJECT_SAMPLE_FACTORS - 2 Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP971; Sample source information=mock tube
SUBJECT_SAMPLE_FACTORS - 3 Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP972; Sample source information=mock tube
#COLLECTION
CO:COLLECTION_SUMMARY All animal studies were performed under the protocol approved by the
CO:COLLECTION_SUMMARY Institutional Animal Care and Use Committee (IACUC) of Boston Children’s
CO:COLLECTION_SUMMARY Hospital (BCH). All mice were housed in a 12h light-dark cycle with ad libitum
CO:COLLECTION_SUMMARY access to food and water. CSF, eCSF, was collected from the cisterna magna of
CO:COLLECTION_SUMMARY the pup embryos and mother, and centrifuged at 5,000g for 10 min. at 4 °C to
CO:COLLECTION_SUMMARY remove any tissue debris. CSF samples were kept on ice and analyzed the same day
CO:COLLECTION_SUMMARY as collection.
CO:SAMPLE_TYPE Cerebrospinal fluid
#TREATMENT
TR:TREATMENT_SUMMARY For polyI:C experiments: Pregnant female mice were injected intraperitoneally
TR:TREATMENT_SUMMARY (route of administration) with a single dose of 20 mg/kg polyI:C (sigma aldrich)
TR:TREATMENT_SUMMARY and controls will receive an injection of 0.9% saline embryonic day 12.5-14.5.
TR:TREATMENT_SUMMARY Samples were collected either 3hrs or 48hrs post injection.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Per condition, 5uL of maternal serum, CSF, were extracted by brief sonication in
SP:SAMPLEPREP_SUMMARY 200/100μl (serum/csf) 80% methanol, supplemented with isotopically labeled
SP:SAMPLEPREP_SUMMARY internal standards (17 amino acids and reduced glutathione, Cambridge Isotope
SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). 10uL Embryonic CSF (eCSF) was
SP:SAMPLEPREP_SUMMARY extracted per condition using the previously described buffer quantity, and the
SP:SAMPLEPREP_SUMMARY flash frozen liver chunks were extracted in 300uL of the previously described
SP:SAMPLEPREP_SUMMARY buffer. After centrifugation for 10min. at maximum speed on a benchtop
SP:SAMPLEPREP_SUMMARY centrifuge (Eppendorf) the cleared supernatant from CSF and eCSF was dried using
SP:SAMPLEPREP_SUMMARY a nitrogen dryer. Samples were reconstituted in LCMS water by brief sonication.
SP:SAMPLEPREP_SUMMARY Extracted metabolites were spun again and cleared supernatant was transferred in
SP:SAMPLEPREP_SUMMARY LC-MS microvials. Serum followed the same protocol, except that an additional
SP:SAMPLEPREP_SUMMARY 20-minute centrifugation was administered, and homogenization for 5 minutes.
SP:SAMPLEPREP_SUMMARY Final LCMS water reconstitution values for tissue type were 50uL (maternal and
SP:SAMPLEPREP_SUMMARY embryonic serum), 15uL (maternal CSF and eCSF),. A small amount of each sample
SP:SAMPLEPREP_SUMMARY was pooled and serially diluted 3 and 10-fold to be used as quality controls
SP:SAMPLEPREP_SUMMARY throughout the batch run. Two microliters (equivalent to 0.2 ul of CSF) of
SP:SAMPLEPREP_SUMMARY reconstituted sample were injected into a ZIC-pHILIC 150 × 2.1 mm
SP:SAMPLEPREP_SUMMARY (5 µm particle size) column (EMD Millipore) operated on a Dionex UltiMate
SP:SAMPLEPREP_SUMMARY 3000 UPLC system (Thermo Fisher Scientific). Chromatographic separation was
SP:SAMPLEPREP_SUMMARY achieved using the following conditions: buffer A was acetonitrile; buffer B was
SP:SAMPLEPREP_SUMMARY 20 mM ammonium carbonate, 0.1% ammonium hydroxide. Gradient conditions were:
SP:SAMPLEPREP_SUMMARY linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28
SP:SAMPLEPREP_SUMMARY min: hold at 20% B. The column oven and autosampler tray were held at 25 °C
SP:SAMPLEPREP_SUMMARY and 4 °C, respectively. The MS data acquisition was on a QExactive benchtop
SP:SAMPLEPREP_SUMMARY orbitrap mass spectrometer equipped with an Ion Max source and a HESI II probe
SP:SAMPLEPREP_SUMMARY and was performed in a range of m/z= 70–1000, with the resolution set at
SP:SAMPLEPREP_SUMMARY 70,000, the AGC target at 1x106, and the maximum injection time (Max IT) at 20
SP:SAMPLEPREP_SUMMARY msec. For tSIM scans, the resolution was set at 70,000, the AGC target was
SP:SAMPLEPREP_SUMMARY 1x105, and the max IT was 100 msec. Relative quantitation of polar metabolites
SP:SAMPLEPREP_SUMMARY was performed with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass
SP:SAMPLEPREP_SUMMARY tolerance and referencing an in-house library of chemical standards. Pooled
SP:SAMPLEPREP_SUMMARY samples and fractional dilutions were prepared as quality controls and only
SP:SAMPLEPREP_SUMMARY those metabolites were taken for further analysis, for which the correlation
SP:SAMPLEPREP_SUMMARY between the dilution factor and the peak area was >0.95 (high confidence
SP:SAMPLEPREP_SUMMARY metabolites).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um)
CH:COLUMN_TEMPERATURE 25
CH:FLOW_GRADIENT 0-20 min: linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B;
CH:FLOW_GRADIENT 20.5–28 min: hold at 20% B.
CH:FLOW_RATE 0.150mL/minute
CH:SOLVENT_A 100% acetonitrile
CH:SOLVENT_B 100% water; 20mM ammonium carbonate, 0.1% ammonium hydroxide
CH:CHROMATOGRAPHY_TYPE HILIC
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:ANALYSIS_PROTOCOL_FILE BCH_Kanarek_Lab_protocol.pdf
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:MS_COMMENTS HESI, See uploaded BCH_Kanarek_Lab_protocol.pdf for metabolite metadata "Tags"
MS:MS_COMMENTS key and explanation
MS:ION_MODE POSITIVE
MS:MS_RESULTS_FILE ST003084_AN005042_Results.txt UNITS:a.u. Has m/z:Yes Has RT:Yes RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS a.u.
MS_METABOLITE_DATA_START
Samples 10 8 9 4 5 6 7 1 2 3
Factors Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:-
"1_4-Dimethylimidazole" 58880792.7100 61655927.6300 49945420.1300 39435154.7400 59222651.9400 70730502.4000 60170849.3000 4272603.0420 17350198.8500 3097935.4070
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 41777786.0500 59817186.0100 52800428.5100 40433541.1700 48399759.8100 44192992.0800 33356953.3100 1015809.4180 1025084.8230 804614.0492
(.+/-.)-1-Amino-2-propanol 181134036.6000 506475389.7000 645680887.2000 567278989.8000 238320883.8000 511153638.3000 500806214.7000 567975.9381 1123364.1820 786583.9606
"1-(beta-D-Ribofuranosyl)-1_3_4_7-tetrahydro-2H-1_3-diazepin-2-one" 69266014.3700 66150929.2900 69428469.8300 55117471.0000 68298813.1700 76888070.8400 77458690.9200 13962799.7300 13174472.5700 6248788.0010
1-Methylguanine 149403901.6000 145736626.4000 138458465.6000 135519587.5000 125421591.0000 150636653.7000 135788639.7000 894392.6023 1132333.9540 1039718.8220
1-METHYL-L-HISTIDINE 1330030643.0000 1161998439.0000 1159365476.0000 1268196380.0000 1197255628.0000 1061555337.0000 1348419609.0000 37753556.6400 18475328.8700 16365707.7400
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine 671775.6221 1358889.1280 635718.1562 325554.7103 995232.9778 1084724.4400 920492.4215 76677.4853 106410.0153 40984.0099
1-(sn-glycero-3-phospho)-1D-myo-inositol 13100572.0100 12842713.5000 13443210.3500 11500459.7600 13047739.8400 14254931.1800 15040417.3200 189685.1228 206180.1715 172439.1660
2-[(2Z)-2-({4-[(3-Aminopropyl)amino]butyl}imino)-2-hydroxyethyl]-2-hydroxysuccinic acid (1) 47332827.1000 37318569.3700 42234613.7400 33156054.3900 38927488.0800 43335841.5000 37744332.9200 574210.5681 678427.8877 606208.5459
2-[(2Z)-2-({4-[(3-Aminopropyl)amino]butyl}imino)-2-hydroxyethyl]-2-hydroxysuccinic acid (2) 3134446.5220 2486328.0510 2691713.5670 2568237.3980 1935830.5040 3167282.9900 3240055.0280 195197.7035 208594.1242 174290.2988
"2_3_6-Pyridinetriol" 19958582.5900 11854417.4600 14270930.5300 14367414.3900 16439770.2700 20044926.0400 18389473.9400 3941747.7460 4928816.7310 2960845.9270
"2_4-Diacetamido-2_4_6-trideoxy-alpha-D-mannopyranose (RT = 6.642)" 86100526.1400 74686777.4400 87178224.7300 82132756.9100 73279124.2900 105419199.7000 87906114.1000 9994605.9960 67944145.8200 15705414.7800
"2_4-Diacetamido-2_4_6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" 199508476.3000 234353626.9000 259825707.0000 199313275.5000 218808400.8000 225123853.5000 246145735.4000 1384161.4790 2162043.2280 603732.7432
"2_4-Diamino-6-nitrotoluene (1)" 123971011.5000 94655617.9900 135045169.3000 126788616.0000 138345633.7000 94890857.3700 162999543.5000 7186393.9460 10377837.1300 1392842.6970
"2_4-Diamino-6-nitrotoluene (2)" 61453990.4500 59849897.2400 69682022.6800 86872634.1500 71600298.7900 57770373.0800 111901711.8000 12206900.2900 15103088.0600 1109111.4670
"2_6-Diamino-4-methyleneheptanedioic acid" 504300872.1000 224510241.3000 452224874.9000 281582516.3000 531591911.8000 534327815.5000 505211559.8000 24165852.9000 341706164.3000 86302490.5900
"2_6-Diamino-7-hydroxynonanedioic acid" 14974185.2100 6882461.7390 8213604.5690 6721299.6190 9459608.1830 13375853.4000 8947770.8740 264963.8381 962645.6651 236302.2891
2-Amino-4-methylpyrimidine 182687029.7000 127396613.8000 151882632.3000 184918861.3000 141263556.2000 116671447.7000 182638904.7000 25484255.3700 5962660.5500 307591.7386
2-formylphenylformamide 212191961.3000 196652299.9000 221180734.6000 221592317.2000 218393780.0000 190612340.2000 190149452.6000 10836168.1700 6049626.5010 6967307.2830
2-Hydroxycinnamic acid 241092156.7000 145258823.5000 143360270.9000 187552964.7000 177370293.3000 136409891.7000 183115891.1000 360688.5963 466896.1224 736666.6745
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate 79092528.7000 111095328.0000 87404491.7300 36453409.0000 77506643.8800 89453663.0800 63594130.4900 176800.5396 235797.7751 101874.6983
(2S)-2-Amino-8-hydroxyoctanoic acid 13083994.1000 13618059.2100 16950462.2600 10104671.3600 16022335.1800 28122935.1300 13893187.4000 592523.2874 567456.0839 545555.7230
"3-[(1S_4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine" 32694902.5700 32095424.1900 32249364.0900 27624871.3600 33817321.2800 36997542.8200 38574698.9800 503899.7319 742452.3345 599445.7888
3-Buten-1-amine 301233534.7000 317028866.3000 338156096.2000 325275203.5000 343914951.4000 297586307.2000 359024914.7000 3070324.2660 805455.7217 9633053.6500
3-METHYL-L-HISTIDINE 684399122.3000 553742586.9000 610900093.4000 634239747.1000 751427588.4000 529453939.9000 736290718.6000 37369183.8300 24216409.5700 16365707.7400
3-Morpholinopropanal 12801288.4000 10882354.1100 11348373.9400 13315154.3900 13679378.5100 13999464.9600 15144439.1200 1575906.3880 1651195.4220 209411.2013
3-Thiomorpholinecarboxylic acid 34752950.2600 28827382.1000 35300926.9800 33714133.8500 64478443.1800 46513370.8800 38754808.4200 325094.5043 333237.8402 315459.8163
3-ureidopropionate 95182601.5800 156515169.2000 150715201.3000 153227669.5000 107988692.3000 144104222.6000 128496840.9000 1190132.1640 446313.0976 412060.6142
4-Hydroxybenzaldehyde 51631705.5100 32798877.9500 31894300.7600 41580868.5400 42495903.2500 28408906.5100 41271613.1500 377204.5561 1769604.0090 2740535.9070
4-Hydroxyphenylacetylglycine 12840684.7600 7966840.2500 10189138.3400 9300018.0390 10260331.8900 14176171.7300 15777050.3600 205693.1130 201847.5249 180206.6084
4-Imidazolemethanol 105902890.6000 100708504.5000 103828195.1000 99666792.6400 97311203.9700 106689140.9000 97251278.0900 7262249.9740 68914115.8300 23823682.8000
4-Methyleneglutamine 404536925.2000 351885585.0000 366288150.4000 463541970.6000 487167750.4000 470190530.9000 423694253.7000 34104969.5800 36897133.3300 29112776.5200
4-(Methylthio)-2-oxobutyric acid 213975059.1000 130181034.9000 160817112.4000 168705899.4000 193139484.5000 211809770.5000 179247796.6000 744356.3916 795225.1661 764534.3010
5-Acetamidopentanoic acid (1) 46625237.8400 44474454.3300 45151465.5500 40664132.3100 44009230.3000 47981920.0500 57137735.2500 1515684.2540 2635229.3630 722120.5987
5-Acetamidopentanoic acid (2) 40931311.0200 38213889.8900 35467263.9800 31256223.1800 38836244.1700 41975657.5400 43819953.8600 1443820.9920 2635229.3630 1394767.6630
5-Hydroxyindole-3-acetic acid 60411352.6000 29669005.2900 27150730.4700 17070302.9100 42143119.9100 29726014.2700 35486085.1200 1934146.0340 2532290.8430 1890112.7230
5-Methylcytidine 140736152.3000 136588197.0000 130912238.6000 109292970.3000 131016201.4000 127054256.9000 123458243.0000 4944694.2460 8129773.8790 7600092.5740
6-Methylnicotinamide 32944446.7500 61553307.2400 70907419.5500 82459051.1600 62867490.3900 53870660.6400 68353788.6600 11412609.6800 11783149.6700 8453105.9030
Acetylarginine 32224748.0900 35928666.5400 39654589.3500 35129197.2000 36371351.1600 38414473.5800 31912714.6700 359236.6285 362776.7562 343422.8501
acetylaspartate 15750848.0200 13893751.4000 14713198.7900 19635297.4400 16061530.3100 15456790.3400 14022430.3000 593841.7911 466212.8190 3493233.5380
acetylcarnitine 7851500916.0000 7216988852.0000 7308672916.0000 8084680371.0000 7663519192.0000 7677906801.0000 10434931097.0000 5787703.0470 2478433.0530 10146269.1500
Acetylcarnitine 70470334.4500 103980516.6000 116056481.8000 112145641.0000 105550789.6000 98525760.8200 97602168.5200 3413633.0190 4390066.3660 3721680.3060
afegostat 561712339.0000 497303425.5000 490549478.1000 485502502.2000 469575617.1000 446475764.2000 576242780.7000 7230565.8150 6183303.5590 9020357.8350
Ala-Leu (1) 138806128.2000 100138230.9000 111707835.4000 51830769.9100 104741003.5000 135116459.2000 158151587.1000 623560.5259 542947.2439 600676.4985
Ala-Leu (2) 52143456.1400 60954838.3700 53098015.5300 50892272.6200 68965689.1800 57385681.1500 60162291.7000 364542.2571 374704.2456 345938.7739
alanine 1806240703.0000 1910832126.0000 1791086927.0000 1702758728.0000 1880985265.0000 1887151166.0000 2012214806.0000 42609165.6000 37115941.4100 52660913.3300
alpha-Ketoglutaric acid 17079560.7500 15516685.5900 16533502.0100 14239277.1100 18011551.5700 18541181.1100 19302120.0000 652014.7125 650478.9222 426199.6917
anthopleurine 52882641.1600 34714685.6200 7916394.6010 37313404.0800 7010194.1050 10342288.4400 126161246.0000 634154.7023 904777.4637 642565.2057
apronalide 67397582.0400 74930836.4200 71252986.7000 61849679.0200 50677666.6700 85623631.6800 88644320.1100 4750549.6510 6154152.8630 2957495.2590
arginine 7722758090.0000 8086917018.0000 8605897567.0000 9020626013.0000 10486058844.0000 9887056852.0000 10422943455.0000 31130810.4500 26495254.1000 17641470.8800
argininosuccinate 86600706.4500 96707957.9200 107865519.1000 98409357.8200 105035132.9000 108221478.8000 118710031.0000 231376.6485 220482.2147 212548.1200
Argininosuccinic acid 1989006.5220 2295144.0680 2512574.2740 713510.0473 3594984.4890 2289886.0190 5002362.7420 383281.0476 366092.8947 334932.2137
asparagine 165463755.6000 141384181.2000 150264194.6000 191675549.5000 185790373.3000 147374453.3000 177519271.9000 4289396.6800 313155.4991 507979.8887
Aspartame 92324480.8500 63571112.1600 81111670.4600 67312396.7300 69897995.0200 64561631.6400 75058551.0100 412105.7041 410574.3348 408410.9019
asymmetric dimethylarginine (ADMA) 3077039666.0000 2510118396.0000 2729665676.0000 2421829952.0000 2920011499.0000 2957024754.0000 3368587816.0000 329066.9355 329833.5451 402640.6008
b-Ala-Lys 4792645.2190 7351547.0840 7536414.8470 5785307.9320 8835854.9200 9693640.2760 8628877.6320 253757.6068 217531.5361 200231.6347
Benzoxazolone 12605465.9700 22137131.9900 26405549.8900 28225964.3500 20807268.3800 24958847.6500 29026927.6000 1029248.3320 925123.7770 2325891.2470
Benzyl butyl phthalate 3874214.8560 4145366.3010 4347788.7850 4827717.6270 33045791.1100 7077839.4730 4185405.8800 257911.2544 255655.6804 245531.9095
betaine 58411921335.0000 51071456158.0000 52358603747.0000 44748437672.0000 50356449878.0000 51649384585.0000 53104114965.0000 441902150.1000 427534702.4000 496087579.4000
biotin 92100230.1400 93317249.3700 86966911.5500 110869594.4000 90062333.5900 81089134.7600 115007966.2000 1059377.6370 1095706.5560 1071476.0060
Butobarbital 78331613.9700 74669056.9200 76291381.2700 59486478.1000 70107796.9100 79935502.8400 76768475.1800 16649714.3300 16135150.3300 10256940.7300
Butyrylcarnitine 736714264.1000 731767336.9000 817691138.2000 780344316.1000 819114433.3000 852079659.9000 1135460419.0000 2640260.9430 3210081.5360 2790923.0210
C10 H18 N2 O4 7982845.4460 27484063.5100 28357984.2300 27259080.1700 20493324.4900 16450703.4100 31712315.3900 751668.3851 288564.9153 611077.5304
C10 H18 N4 O6 S2 27819579.2100 19733654.6600 23373693.6500 25758125.0200 35594412.6000 25275445.4100 24904350.0400 515867.3259 492733.3710 450793.4491
C10 H19 N3 O5 12652392.0200 12057580.1900 13858552.6800 9962018.7610 14713009.2100 15248429.6500 17743469.2100 158807.7740 144773.7865 140684.9024
C10 H20 N2 O3 28791419.5100 18974419.5400 7478450.5520 21723671.4500 6773287.9740 7563994.7410 97032483.0000 444810.6273 437933.4989 404187.5140
C10 H21 N8 O P3 S 5025557.4630 4915757.6310 4742096.1200 3463361.5420 5854732.5700 5775165.7810 7131102.6150 161001.6788 149861.8921 142628.4426
C10 H24 N9 O5 P 12584270.5300 13903803.3600 13172692.1500 12988965.0900 13113170.8300 11342760.7500 13255492.6000 439777.8732 439999.6653 835896.4913
C10 H27 N9 P2 15901891.5400 20548408.3900 19711404.8500 18174728.5100 16503003.5200 16451611.3300 16888317.7800 740987.4869 801313.5040 736444.3536
C10 H28 N5 O11 P (1) 52784931.4600 60381607.9600 63599163.6500 59243392.1900 63661114.5800 54435567.4400 61481695.9600 4322232.6110 2826070.2200 7251188.8730
C10 H28 N5 O11 P (2) 10728183.7700 13341780.4300 12963271.5900 10231072.2800 13313546.0100 15222672.2200 13894990.3000 302687.9281 297381.1714 695769.5253
C10 H29 N7 O9 P2 31688168.5400 20858576.2300 23828787.5900 26172530.9800 29410484.9100 21832246.3100 14692097.9300 6914649.3260 5344006.2090 9489918.3410
C11 H10 N3 O3 P 4407310.2180 4787042.9340 5494129.4800 5022907.9330 5221815.9920 7293637.9670 8027038.8660 189109.8082 162112.7642 149220.2205
C11 H15 Cl N P3 10692879.0100 15241531.8600 14771750.2500 13490747.8100 16507040.6100 25889372.1800 12990223.5800 1235251.9570 2403734.5400 2872347.8730
C11 H21 N O5 94222996.6400 85584877.1600 71457609.7100 91180266.5400 66315416.2100 64412804.7700 139868882.9000 665298.2560 1289520.9700 702372.1102
C11 H21 N O7 3989412.8160 51934395.2500 43011769.2500 44859538.4600 36302508.7800 44601682.2700 42068828.9400 4748228.8800 7757730.6120 132578908.5000
C11 H30 N5 O12 P 11695774.2700 12522776.2400 13162726.2500 12699530.7900 10937248.8100 10558463.7000 12729928.1900 815428.8027 541121.2362 2668021.3020
C11 H4 N4 O5 S 5158853.9440 3123636.2020 3727040.7110 3717502.8050 5122608.4410 4687003.1200 6137091.2550 129974.0982 123172.5549 98992.8474
C12 H11 N5 S4 8333652.2150 5693852.4120 7046650.7390 7062259.3110 9684785.8970 9735893.4140 10733107.4000 117449.9431 101159.4337 88654.1992
C12 H13 N O7 16220434.1900 15713556.8900 16695320.4300 14685088.6300 15411666.8600 16075062.6400 13800410.4900 3846705.2250 3726049.4620 4305587.6110
C12 H15 N4 O8 P S 3384065.8730 2655283.9170 2508702.8280 2607516.9090 3268576.5850 3541612.0070 3298381.5930 140555.4993 131123.4648 104746.0506
C12 H22 N O3 P S 48541608.0100 53325286.9400 52991813.4700 52921093.9000 52215487.2600 48152864.4900 53830189.1600 1188447.0590 321230.7997 1476970.0120
C12 H23 N3 O5 20851240.8600 19025041.5600 19497205.7100 20831305.7200 19167072.9000 21525121.7000 21789567.7900 203065.3625 235192.1030 175263.0366
C12 H23 N O5 70365229.5400 69418638.0800 78868752.6900 73608837.9400 66019619.4300 66969599.1400 89165926.1700 1438720.4550 2756391.4720 2057382.3920
C12 H28 N4 O4 28949279.2900 33346524.9900 33010941.8400 35680735.0300 37100337.1900 33441922.0900 40967640.3300 186272.2488 201289.3324 133689.1461
C12 H28 N8 O4 62634594.3800 73087397.7500 85829509.7300 84703129.5700 120543723.7000 101701920.1000 116272380.4000 182856.2876 173785.0955 123564.1148
C12 H29 N3 O6 S 5556243.7660 6269978.3970 8112161.9390 4916334.2220 9746539.9940 9633715.0760 9563050.8510 146595.3229 142032.6926 112957.1212
C12 H29 N6 O6 P 43579545.1200 42338416.5300 46819091.7700 50635786.7200 45065204.4200 37866869.0900 47195189.6800 971915.8278 1005245.4450 983015.3598
C12 H30 N8 O10 14172479.6000 17914899.8500 19196664.8500 19145305.9100 18694420.0300 20021299.6900 18685194.4700 639574.8459 661507.5938 646878.9573
C13 H17 N3 O7 11584828.0900 11230753.8300 10734965.7100 8273863.1530 11556671.6600 11167029.3100 9839828.4470 2915594.8560 3056195.8630 3059632.9340
C13 H19 N3 O8 15860039.0900 14524579.3500 15496704.5300 15226354.1500 14615248.2800 15026957.9200 13893185.8200 1052662.8030 730942.8742 994676.2532
C13 H21 N3 O8 6283646.9850 5730662.2290 5785212.4030 5474111.0310 7354223.0890 7811810.8670 6604043.2720 310794.7431 217797.9491 162301.0698
C13 H21 N3 O9 21816727.9600 18726002.0200 19820359.4100 25530264.2400 21400866.4500 16754453.8700 17497444.9400 732015.2729 1029876.3660 835105.5440
C13 H24 N4 O6 73749887.9500 76392345.3800 75319366.6500 79824170.2700 75344295.5000 78751598.6200 76800638.9600 921702.4475 1032011.0600 916051.3170
C13 H25 N2 O2 P S 11937115.1300 9234104.0560 9535237.0730 13931561.4900 14375526.3400 14470970.2800 11670636.4100 323533.2832 320811.9198 293986.0367
C13 H26 N8 O4 S2 13995090.1600 17281983.9800 9880703.8960 14403608.2800 15464454.1000 14389455.8200 15581195.4700 1363503.0220 740074.1786 964020.5530
C13 H30 N2 O S3 32087114.0400 35071659.6300 37098502.4000 36662408.5400 36151865.7200 34295781.5400 36811043.4500 915161.5077 796850.3421 881576.0253
C14 H18 N9 P S 4973758.2500 4452111.9860 4805536.2130 5267828.7210 4784061.7780 4665493.9070 4997105.0050 506290.9688 632474.4395 1005871.4610
C14 H23 N3 O5 6439294.5380 4388044.2360 6312832.5070 4957565.8180 3356418.4630 6068592.5450 4992907.8160 162000.5781 140284.6604 111566.9294
C14 H28 N2 O6 90794685.6300 61931840.0300 56985401.7500 46051341.9100 61255699.3900 66125737.1000 86248255.2400 437786.1800 542572.7497 488181.2407
C14 H31 N7 O11 S 84115977.6600 60238776.4000 68623694.8800 78699185.9600 70212601.4300 65625148.6100 74710432.3100 1040713.5570 1051827.8150 1135948.3810
C14 H32 N O3 P S2 16806451.7100 15975691.0400 13348798.9200 14869204.5900 16590571.7500 14248900.7000 16639955.5600 321606.6724 321237.3408 328777.2138
C14 H33 N3 O6 S 55349058.8200 35265234.9400 39186774.8800 50526668.9000 74402357.2400 73677340.7600 67638440.5100 163885.4964 159821.5796 116875.9573
C14 H33 N5 O6 S 25961905.2200 19756687.4000 21735613.1200 18984633.5800 32031918.0600 28663653.2800 29542771.7000 206501.4890 218438.9548 164251.3727
C15 H20 N P S 69579401.8300 33036464.9100 25517530.4600 22097472.2700 56953077.1400 42867459.5800 48389243.0400 1174788.5670 2327384.7560 2050428.4400
C15 H23 N4 O P S 32928742.9600 28860295.4800 28846338.7400 35646530.3800 26344386.0800 31787193.2700 27058814.3200 579188.7485 614674.0598 575637.6336
C15 H23 N5 O8 22977538.8600 38616653.9300 38260117.9300 47021677.3300 29701212.0300 19573872.7200 34113963.4400 463697.5852 744421.8564 715919.0913
C15 H31 N8 P3 7442814.1270 8768811.5720 12436229.3200 5139580.0070 10384043.2700 10623581.2800 7810197.4720 491595.4022 694824.4308 513074.0022
C15 H32 N2 O12 6724089.2410 5812581.1770 7223467.0770 6076145.6320 8255202.3950 7735744.0310 8162803.6820 154848.6438 163444.4647 143491.1084
C15 H32 N2 O2 605537.7899 12527910.7400 12692509.9700 11651705.8600 9569200.0000 13480759.9300 19180897.3500 667716.4518 1179609.1810 19984659.8700
C15 H35 N3 O7 S 4693905.2040 4077194.3870 4106606.5610 4505999.8460 5049375.6740 4427246.5580 5789151.9280 129706.0987 122601.7238 97503.8741
C16 H16 N4 O7 S4 2965075.8020 2331143.9300 2516453.9340 2402264.4550 2947084.0330 3189297.2570 4007112.4010 129235.3137 111310.1530 97550.0962
C16 H25 N2 O P S2 9274592.9010 9895841.1220 10117067.0300 11681635.5500 8164195.0980 11933411.7400 10484910.6900 478072.2355 506978.4022 462446.1119
C16 H30 N O P S 10557969.6500 13471002.1700 12736043.3000 11013579.1500 14965524.3400 18507830.9200 12746685.2400 646713.5845 1313597.9430 980475.1266
C16 H31 N O S2 10198551.4700 6315397.0990 7360661.3810 7779445.7260 7635397.1350 5737004.9350 7473991.0970 243290.3425 366042.9777 247063.2049
C16 H33 N4 O2 P S2 30764913.7800 7630393.1420 6662317.8640 8719432.9560 18021338.8400 7991984.9250 16019074.7000 353102.3237 452508.3334 372779.0085
C17 H31 N3 O3 18041754.4500 15510451.3600 17782618.9700 18138135.3700 17256946.4300 18355657.1500 20970505.0700 865419.9505 17740270.2700 4153948.8820
C17 H35 N3 O7 P2 S 118710816.1000 88418309.0300 99263842.1600 113012651.8000 105950386.5000 90272112.2600 108092565.4000 1015376.4050 1050196.4030 1026972.2680
C17 H42 N9 O P 8132061.2530 13234137.6400 12219676.8900 7987701.2570 10212220.7200 9204223.9580 6692999.9020 1443162.6570 709414.1260 700032.2033
C18 H33 N O13 112237031.9000 139332459.4000 151310564.5000 171577682.0000 169788958.0000 136285508.1000 154928335.5000 546094.8513 1164130.0000 817446.6798
C18 H40 N9 P 10559396.1500 10690353.2000 9787005.6920 9189435.2530 9049341.9250 9098609.0080 6160061.7520 179218.2033 231796.9348 116839.5594
C19 H34 N O P S 5957502.7070 6845861.1940 6399453.3750 6011241.3040 6740155.7440 6179790.1080 5355793.7520 446861.6258 581376.5049 394230.2830
C19 H34 O5 P2 3931740.4830 3313978.2570 3459686.2050 3250582.0980 4565873.7320 4175685.1360 4463447.3930 150578.0574 140159.4863 133394.3470
C19 H37 N2 P S 5188091.4700 4318967.8800 4290433.3650 5887392.0630 4821080.9060 5616387.8310 4805320.3550 257836.1221 248278.0841 197452.9746
C20 H30 N O7 P 98269745.3200 100978273.4000 110989886.7000 114643235.8000 106549089.3000 113156066.5000 105922155.3000 1351927.8860 1348712.9500 1318887.3940
C20 H42 N8 O10 8000184.1350 8095055.8750 8813911.1940 6498665.4840 6616502.4890 5380149.3010 7194845.3380 768240.9706 792115.0462 729615.7359
C20 H47 N10 O2 P S 2413831.7900 3179509.6210 4183241.9820 3835075.8230 6564340.3570 4853235.0880 5535925.7930 118262.4965 123164.5670 87572.0708
C21 H16 Cl O2 P 11968098.7900 6266725.2390 7231562.1040 7026477.1570 12557082.8700 10604942.4000 18015715.0200 310556.6539 347672.3271 286696.5338
C21 H37 O14 P 19119759.7400 11705799.2000 10305656.8500 13785456.6000 15487599.1900 13240895.3200 16208603.9900 497685.0921 637794.3062 525418.6753
C21 H39 N O4 4667995.2460 3013708.4450 6336264.6990 5040041.4910 11996210.2300 10788055.9400 4630949.6840 197664.8983 255655.4898 136080.3132
C22 H33 N O5 P2 24852882.3700 29151843.3700 30237116.6100 33483622.0700 35903789.2000 26434413.3200 32255457.6600 518322.9593 1104927.6610 775875.0721
C22 H38 Cl N6 O10 P S5 3699112.9830 4584928.5840 3697800.1470 1111557.5850 4280014.8280 5412870.4150 5547805.8190 305461.3904 296320.8877 297648.5717
C22 H41 N O 16549177.6100 9077460.2980 10047309.9400 7949771.8700 14099623.7400 7102622.4710 10050077.5700 206606.6025 267220.4960 142236.1351
C22 H41 N O2 11173913.7400 6283945.8650 6008770.9370 5214215.9580 7888340.5040 3574501.8490 7351509.2240 206283.7117 266802.8760 142013.8443
C22 H43 N O2 4881633.2930 3807740.8950 4244314.6260 3068423.9430 4965162.2590 3061311.9590 3787210.7640 189981.8163 245718.3582 123856.7919
C22 H45 N5 O7 P2 5505597.6880 15159524.9700 7171144.2200 13529860.3600 12783934.8800 8555824.4030 8873244.2290 207252.1630 268055.4498 175128.1919
C22 H46 N O8 P 13099446.6600 12654527.7100 13473939.1000 9851897.3670 13111875.9300 11694105.4900 11093058.1100 804510.1083 901168.0027 647939.9641
C22 H54 N10 O5 P2 S 2679942.3370 3609888.8980 5331039.1440 2520463.2000 3503997.8100 3089708.3660 5836049.8920 342027.4761 413731.5262 328354.4132
C23 H19 N7 O 28348935.0600 25418794.5000 22349496.5600 32968453.8400 26114603.6500 20337210.0200 32000460.6500 803838.8681 842048.4927 823427.3591
C23 H47 N7 O5 5552448.7990 5335351.3250 4676577.6890 4269777.6980 4815778.3330 3700239.9430 7755954.3350 168912.4924 225277.5358 109271.8307
C24 H44 N7 P S2 3885845.2060 7070086.4390 8250528.9380 3674031.7910 7318685.1710 5027801.3830 2244266.8990 390955.6394 423670.5494 368887.7477
C24 H50 N2 O 332401.4700 2303428.2600 2883733.4540 2487094.7710 3708437.1750 2768076.2520 3035854.2950 140102.6741 186854.0611 266261.9941
C25 H47 N O6 5686428.5630 6865099.5260 5674444.1340 5802759.1830 6162026.9040 4920479.0340 7003211.5200 172198.6980 229660.3276 111397.7226
C25 H52 N O2 P 28719941.5000 21889412.9400 23412240.8300 18406590.6600 12130092.5800 14957859.5400 34828213.7600 139825.6230 172952.5053 58259.0887
C26 H23 N5 O4 S 45816932.1900 31522136.2900 39949125.3200 45708264.2400 40329613.9300 35799216.9200 39721682.4200 823544.4469 862690.7552 843613.1368
C26 H29 N O5 S 5755020.0100 5319785.3240 5074710.4190 4484709.1060 6667973.2810 5547249.4590 9703331.0390 108980.7401 105981.1321 78216.3859
C26 H50 N7 O P S2 911138.5200 3121378.5330 1712486.3770 3545085.2920 2544345.2000 1238132.0890 2157712.8870 236071.4632 263229.9901 171975.5828
C29 H59 N7 O8 4913618.3370 3873629.8220 2864523.0000 2565074.0740 3683522.4330 2246397.3340 10527611.0300 123805.1889 154787.7670 77915.5758
C29 H62 N5 O P3 5853245.6310 4086994.4640 3448991.3490 3282296.5890 3917667.9510 2825869.0830 11588533.4400 121064.9490 151361.7747 76191.0328
C31 H73 N9 O3 P2 534162.2433 1135991.4870 504057.9288 176650.9550 1374727.9540 925906.5326 1056040.3320 108090.7109 135140.6990 68025.8239
C32 H56 N3 P S 5977379.5220 4968568.3800 4135096.6450 3370053.8830 3969804.6450 2894912.3470 11813439.5600 148544.3704 198112.6987 85593.1376
C32 H68 N9 P 2129554.9760 2529351.4310 1985368.0020 595981.4783 2797676.1270 2275923.1380 3278257.5960 110363.4709 153158.1088 58989.1228
C32 H75 N7 O P2 879763.9837 2802738.6560 1876873.6880 518081.5634 2676718.7440 2330191.4680 2852494.1410 118854.8844 164942.1604 63527.7715
C36 H68 Br N7 4305936.3240 3940578.5480 2565081.8470 2305880.9160 3404261.1420 2265271.0780 9727955.9460 145544.8556 194112.2645 83864.7794
C39 H83 N O13 P2 638663.6075 1164626.7740 565894.5602 527477.4327 449031.5449 1272878.3540 667280.6566 100447.0363 124244.5141 41851.7914
C3 H11 N7 O10 S5 1919047.7630 2010128.9540 2581121.1730 2438423.9140 2121308.9550 1501284.0900 2635461.9220 97904.5929 84325.0571 73900.8726
C3 H2 N2 O3 P2 19610454.4700 19168595.9300 18798491.3800 17866876.0500 19155218.0600 18479839.0800 17413813.6700 266194.4282 289408.0701 242046.9722
C3 H7 Cl N2 O6 9897042.7420 5490528.6250 6651674.8780 6944125.7270 9248297.6180 11927668.3900 8437982.3850 305205.1925 331820.7911 277518.9296
C3 H9 N8 O6 P 6033878.3900 4671719.3610 6183336.0590 4980812.4110 4948322.2770 6435627.2220 6630709.6800 210980.2726 243259.9189 197033.5510
C40 H34 Cl N5 S2 7700645.5100 10969321.6600 7342897.0150 16234358.9700 11725304.4200 9929250.5600 8549739.1290 2687382.2030 1647136.4490 1966575.7300
C42 H42 Cl2 N O6 P 3968418.7020 6031347.4550 3360487.6060 7775164.1610 5512464.9150 6087453.2630 4861185.8240 1707830.4000 746524.0061 948823.8560
C42 H66 N O4 P 28098589.0300 44071441.4900 34082377.0800 16917701.0000 35341239.7200 26919187.2200 23163394.5300 1056742.8210 247935.6111 233848.0937
C42 H78 N7 O6 P 32915294.3000 65455207.4900 52442622.9900 14810163.0200 44667106.0700 39817045.8300 40483947.8600 144918.4554 181184.6847 91203.0021
C42 H82 N7 O5 P 2249030.2210 4125716.1380 909319.5875 1582895.2730 2186222.4880 2972844.5040 2398947.6630 147289.0758 184148.5591 92694.9287
C42 H85 N5 O7 P2 35005058.2900 73545789.6300 67434277.7800 17743846.5100 56466501.7000 52087325.9600 50277011.7400 126538.3747 175605.0077 88394.3580
C43 H71 N S 2551339.1620 4262731.3500 3157114.7240 1111445.2470 3723593.2030 3715020.7810 4836646.5450 113492.2207 157500.0654 60661.4352
C43 H91 N8 O4 P 8891809.6920 17732528.9800 17172516.5700 4083905.4010 11273212.9900 12064019.8900 10485901.8200 391564.6226 425214.0204 352755.1501
C44 H58 N2 O3 26657261.1600 38125510.3800 31170319.9900 15668985.8200 32413656.7900 24093769.8800 21312638.9300 119514.4445 258178.6829 1163870.0150
C46 H65 N3 O3 697251.4893 13590816.9300 12376069.3600 6357895.6930 9361392.6980 9890789.9700 6533331.2170 95965.7377 126186.3741 794741.8572
C4 H12 N9 O3 P S 6650811.7610 5092000.7810 5239961.0720 3927999.7020 5341502.9280 7279443.7970 6570805.3870 243787.9125 232309.0910 223949.4038
C4 H6 O2 S 40602832.8900 36446144.7000 26077563.2200 29507052.1000 29789977.5300 26303048.4700 36108015.4100 1214924.2430 1224549.5250 1218097.0250
C4 H7 O9 P 9102758.9430 8103543.0710 5798956.4820 6572633.6550 8393096.2850 8234563.8760 6777908.6640 375937.9001 193721.5179 156963.4466
C4 H8 N4 O2 S 5196885.5380 5248817.3660 5471765.2510 4719215.7060 5670014.0150 5255241.5180 5171437.7800 247617.2409 285502.2852 231905.3516
C5 Carnitines 129018160.5000 178327803.3000 220975126.6000 229022510.3000 195216701.0000 181969239.3000 360276117.3000 2545687.0690 2803071.0560 2479525.8420
C5 H12 Cl N O13 3127446.6290 1992127.2330 2545792.0320 3254310.5970 2585674.0230 2529186.3470 2700690.6220 782621.9669 775055.9726 1208383.1600
C5 H15 N10 P S 68026900.9600 52153278.4800 53633715.5800 57079194.5200 75391443.3500 60484434.6500 68426920.2400 350968.2298 364803.7381 343456.6043
C5 H16 N7 O3 P 44288485.2700 33499193.6800 35972435.8800 54931417.9200 64696493.1400 86874823.3200 33453468.9100 6186234.1830 8678261.0630 7794894.7260
C5 H17 Cl2 N9 S2 20632300.2300 18399288.8400 22634501.0500 17725612.5600 18359734.9200 20490476.3800 21559814.9400 311180.8553 369675.2822 311343.6303
C5 H20 N7 O2 P 45971482.3400 44634985.4100 56117772.7900 50302131.0200 51459188.3900 42092100.7000 59385682.4100 418427.2540 435663.9809 423078.3219
C5 H3 Cl N4 O3 2978868.0690 1785672.4510 2563872.7010 2593369.7110 3116174.0700 2887534.3930 3830937.1910 116198.9112 100081.9220 87709.8885
C5 H4 O4 13966104.3000 12099353.6100 12719293.3700 10998001.7000 12147281.6100 11639529.6300 14549497.2200 145626.5015 1357099.9320 1097466.9970
C6 H10 N2 O 1348944808.0000 1310494862.0000 886486514.1000 921912978.5000 1159535793.0000 1594323155.0000 1119513752.0000 144929861.5000 125854383.0000 171196871.4000
C6 H10 N2 O6 11757686.2600 7525680.6390 8402140.3680 8646670.1090 6928905.2730 13360749.6400 7458271.8520 1565588.9790 4755673.9080 1582881.1010
C6 H11 N4 O3 P S 20068626.7800 28167825.0600 25454381.5600 32804261.9800 38922190.2100 40049542.4700 57100226.4900 238979.4330 233023.3158 234067.3911
C6 H11 N O7 236858828.4000 215346323.4000 223363298.3000 201512134.8000 229768085.2000 224520622.3000 267917133.1000 15937433.1200 14195332.2100 10819673.6500
C6 H11 N O8 S 10739952.9800 6188181.3100 7536659.5760 7229135.4880 11054723.7600 11441937.2500 12760100.6300 157543.6129 140565.9810 119894.7193
C6 H15 N O6 (1) 44295526.8400 18728498.9100 32312528.8700 32643182.6000 68702846.4600 37352370.9700 73274933.3600 516616.5480 665457.4937 471988.8178
C6 H15 N O6 (2) 8040975.4720 7701682.9650 8038191.7850 7640016.0880 9637030.9480 10432437.5500 9483080.7710 200884.8743 232666.6422 173381.0859
C6 H16 N7 O2 P 44774042.6600 25434168.8000 25200947.7300 15746605.3600 44069840.4000 27963020.3900 36510281.2600 627874.3889 821919.1979 658063.0287
C6 H16 N9 O2 P (1) 50725306.9900 65882779.9600 59412564.8300 81114169.8700 61960043.5900 67543819.7000 87890112.5200 6696697.0750 1820765.1200 3872548.4790
C6 H16 N9 O2 P (2) 19128421.0100 23276595.2700 27535347.5700 32608088.9300 21738990.6100 24512859.9300 29962635.5800 1219427.6380 1820765.1200 2741290.8690
C6 H21 N8 O3 P S2 40807878.6600 41986294.0500 42454480.0000 34333602.4700 48366236.1800 31619042.9200 34186018.9600 346449.7741 413611.5917 339499.3287
C6 H2 O4 20350640.5200 17463394.8100 18041138.0400 16506700.3000 20219152.8300 19204427.3000 21361840.4600 225785.1030 129298.7975 110284.4579
C6 H3 N5 O14 371918.7207 442031.1285 334846.5125 556014.0084 531229.2707 372243.6156 417172.3573 106781.7462 95384.0197 81357.0978
C6 H8 N3 O11 P 1575390.1350 615732.5355 1185341.1180 330365.2584 1894118.4610 1987725.2940 2436672.6290 163798.5767 146146.8809 124654.9067
C6 H9 N O4 S 70655614.0500 101152760.3000 89430552.3300 56603303.5200 65222255.4300 98460553.7700 175243384.1000 454873.3933 425054.4425 394980.3550
C7 H11 N7 O3 608999030.8000 606252915.4000 785821943.9000 622629891.9000 740996020.9000 634082389.1000 659916931.2000 2332508.0630 2412496.0610 2359145.9130
C7 H12 N2 O 58909503.1100 50748832.6900 33363220.7200 37773929.4800 45811989.4400 62134410.4000 47660562.6400 8825767.4710 14355382.2500 6134673.4740
C7 H14 N5 O11 P 1239700.4530 2550179.6790 2153723.3130 2767790.4530 2841711.2280 3525249.5340 4859042.3200 202529.6167 193773.9766 188868.4508
C7 H17 N9 O3 P2 S 9409558.5150 11402163.5600 12314018.5800 16765169.6400 14036529.7400 11924849.7500 14177645.3000 158575.9967 153798.3020 142660.1992
C7 H18 Cl N7 O11 S 10218919.4200 9122725.6800 7718341.8280 7788324.0070 9421650.4860 8819241.6900 6757795.9410 234809.3173 270734.7695 219910.1205
C7 H24 N10 O2 P2 45882006.7000 47576345.7400 42164390.2300 36537147.7800 42897040.9300 48003046.2400 44741778.2600 305966.9838 347497.8630 286552.6677
C8 H12 N2 O5 S 34753700.8600 33266759.4900 31559595.2800 17419223.9500 33662940.7600 45599667.3000 60481833.2100 283704.9966 266764.3561 251351.8724
C8 H14 N2 O8 S 12125490.4100 3508164.0430 5280703.5110 4431054.2710 8950074.7970 10679134.2900 8655136.1780 155108.4361 138393.2302 118041.4875
C8 H14 N6 O2 75819958.9700 74141667.6600 73918973.1800 73376629.2300 88663874.1200 84390394.8400 83989226.5000 521800.5786 602062.6279 550946.9048
C8 H16 Cl N2 O5 P 6302302.1820 12218257.1300 15011805.7900 11210257.0000 18991880.6100 16888815.7600 8509645.9350 1146330.6590 2658534.4000 14740450.4400
C8 H16 Cl N6 O8 P 2807882.5580 4339680.8760 4028767.2790 3286500.4310 2855099.5380 3943719.0100 3954015.7530 207845.8636 236058.1280 194657.5606
C8 H19 Br Cl N9 O 300697.6479 1961836.2360 2475243.0820 2708048.5150 995920.7018 2969562.6170 1974352.9050 171057.8307 190736.9509 2383746.0450
C8 H22 N9 O3 P 5779599.8900 16526367.1600 16481032.3400 18139152.2100 14697145.3400 11286504.3300 10912587.7500 881454.6196 3694773.1780 29752313.2900
C8 H23 N9 O2 P2 5011031.3800 3816452.5300 4070935.7450 4082970.4580 5862239.4780 6116972.6300 5391156.3930 247505.2227 267962.9543 234263.3281
C8 H4 N2 O10 P2 S2 6491617.4160 4155131.9240 5349265.6280 4814050.9570 6796148.5270 6949947.2440 6325994.8210 246125.8334 267589.3817 223798.8720
C9 H11 N O6 S 10615842.7500 9768040.8090 10074102.9100 8306310.1000 10121831.3900 10613105.7600 11200774.0100 370449.8862 363955.1196 323400.0324
C9 H14 N2 O2 S2 21168147.3700 23046906.6700 21891728.7200 21760697.4500 22816835.9600 23367288.3600 25435325.8600 9512653.2770 2350411.8350 681720.1790
C9 H15 N10 O P 44849804.1600 31481225.3800 35237983.8000 34072398.1200 36411202.3700 34188993.5600 38037755.8500 337617.5259 347575.4224 332377.8939
C9 H15 N3 O6 68339735.2200 68360295.8500 70667627.4300 70102051.3700 72709509.9300 70936805.3300 65690682.8300 200733.8578 1684478.6800 190880.4865
C9 H19 N3 O2 14219520.1400 15633926.8600 16380658.2400 13327218.2000 17504571.0900 15878707.0900 15190777.4800 636036.9429 1291911.6590 964288.3914
C9 H19 N5 S 36184751.2900 40424132.9500 38989343.9200 37860218.3000 41466455.6100 38443253.4700 39079689.8000 529682.8565 611157.3379 654723.8999
C9 H20 N2 O3 12697988.5900 11959594.7100 12954605.2600 13290742.4600 12872181.8000 14147816.1900 11938758.5800 259271.2278 277065.0152 231500.9805
C9 H22 Cl N4 O3 P 70078410.0500 63723160.3600 64736010.2600 91109635.6800 66363770.6900 39215315.6100 69465606.6300 2311225.1580 3860558.0720 2377478.6940
C9 H26 N5 O8 P 2451564.6720 16916385.0000 16465042.5900 15914401.6800 10329465.1800 17997182.0600 2234806.5430 2763340.7710 3206210.8260 29915368.5400
Caprolactam 73005374.6100 55978715.0600 76932423.0500 53980704.2700 50234122.2000 77215696.9100 61449752.4700 1646925.8560 38235874.7200 6628774.5840
carnitine 32446826103.0000 32685523654.0000 32292298989.0000 28852001533.0000 29988832777.0000 29587131373.0000 37035557444.0000 5018074.6110 3170326.8820 20375314.7100
choline 4820997004.0000 8091169045.0000 7704035015.0000 8213521139.0000 4788119974.0000 4296169286.0000 5057840834.0000 5739246.5380 4684998.8450 15685133.7100
cis-aconitate 19110464.1300 17061139.1000 17577354.9400 15952529.2200 16956239.3000 16335276.3500 21253923.2900 2388166.8920 2296024.4180 1795440.5890
citrate 31347215.7800 29356270.9400 30675808.3800 26815869.2500 31365289.2400 31854887.8600 36247788.8500 3058040.1290 2631308.0270 1819624.4600
citrulline 893461249.6000 789088154.1000 839498969.0000 1056633071.0000 1072645025.0000 1035842465.0000 935166328.7000 9871374.0360 8093484.2740 7426389.2060
coformycin 63408904.1100 55203193.1400 60018125.3200 54511595.9000 64557207.6200 59586219.6400 67955599.7400 516979.2850 244059.8313 222392.0209
Coumarin 24798558.6200 15523787.7000 13682116.4100 20430616.4100 18441904.0700 13253182.1800 19811403.2600 342280.4582 391519.2061 350027.5363
creatine 36072388605.0000 34677511909.0000 33127504159.0000 30741490267.0000 34057281111.0000 35666921860.0000 37583438854.0000 21562734.8900 14748914.4900 102330197.2000
creatinine 1752370811.0000 1666684290.0000 1641835038.0000 1673576689.0000 1798611482.0000 1753315648.0000 1804665671.0000 44104300.5600 62862483.9200 32188075.0100
Creatinine degenerate 278386562.7000 261022746.0000 250944266.6000 234422320.4000 254806776.0000 134431993.6000 281520305.7000 34356397.9100 41001427.1800 18328172.4700
"Cyclohexane-1_2-diaminetetraacetic acid" 32428345.6900 31829426.5100 33446678.9100 30312211.7500 34543897.7500 29596307.9400 32304365.4800 6964407.9120 8148116.8230 8359214.9490
Cysteine-glutathione disulfide 39960256.3400 36607648.0000 38700698.4300 41600281.6700 43177271.9800 40002838.0100 39548231.8800 192400.6081 192848.8335 188015.1232
cystine 52348348.0000 61565492.4600 58853643.7600 56710417.5300 64867756.8400 51647883.5500 64200801.2800 288134.2252 270934.3545 247025.1432
cytidine 293152538.4000 471903537.1000 435575705.4000 624687888.9000 366219795.9000 200570811.1000 414253990.0000 741490.5794 1250511.2320 3132562.6090
cytosine (1) 164273079.9000 252361839.4000 237559332.0000 337708489.1000 198246546.2000 109081260.9000 226706480.3000 4451293.4280 7166866.0580 2674230.3050
cytosine (2) 260829563.7000 187525758.0000 213117010.2000 186525378.9000 217758220.6000 245147709.2000 196021192.6000 5128908.5750 6071144.6350 10572221.3700
Cytosine degenerate (RT = 4.142) 124140497.0000 119149382.1000 123256554.0000 113002484.8000 116220670.4000 122489822.0000 121090960.0000 11832806.3500 58999625.3100 22701606.9900
Dehydrocycloguanandin 60461171.7100 38788855.2100 46991326.9800 44853567.3000 54585441.7700 56807276.3800 50736764.8000 286814.6509 278232.1256 279478.7618
Dehydroglycine 24242997.3700 13134439.8500 18586232.8500 19521407.4500 21867975.1400 24541054.9400 21320909.5900 721556.4774 770867.1224 691861.6323
delta-guanidinovaleric acid 44019409.5200 41257095.9200 55197571.1000 57261894.5100 59080565.8800 52822682.5800 48704230.4900 722567.8486 1852100.7150 316307.6117
DEOXYCARNITINE 642223014.8000 384161575.1000 374452213.2000 413789740.2000 421856949.1000 433908269.5000 608946239.4000 432040.6734 457938.5738 1228831.3320
DEOXYCYTIDINE 103840591.2000 74389528.3000 83525117.3300 74114372.8800 86984383.6600 96463586.0700 80971871.5300 9075238.2880 9748001.8970 7505404.2930
dimethylformamide 44934954.7900 85672397.4200 75654950.3000 90021904.5900 67795208.8300 69471094.2900 56156867.7000 19627163.8500 18804746.6900 17374508.2200
dimethylglicine 487068950.5000 450536618.7000 493158731.0000 529271185.8000 465107195.9000 529990742.2000 546967808.1000 73866538.3000 67380589.8200 63569544.1000
"DL-2_6-Diaminopimelic acid" 161983871.5000 180101098.0000 177453980.4000 190477563.2000 176120730.9000 177266840.7000 163568282.0000 2864354.4050 11221417.4600 4739094.0430
DL-Stachydrine 5017279996.0000 4651784497.0000 4837514449.0000 4114512622.0000 5652057974.0000 6521986821.0000 5013520978.0000 1500166.1250 2183922.2390 7793244.0180
D-lysopine 20537741.5400 18955928.3500 18579516.6400 18486599.3600 22586925.6700 18794070.4500 19164432.6500 409928.1283 515663.0201 379208.0660
epsilon-(gamma-Glutamyl)-lysine 64027845.5600 70191360.7900 71244984.2400 62826372.9100 70897081.9800 67452357.7500 72294119.4300 236607.5924 278876.3017 307631.0075
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) 184657919.0000 170935343.2000 187116736.3000 170692397.1000 209182338.2000 204027469.3000 221537038.5000 189472.6412 181499.4331 170860.5840
Erucamide 64833909.3400 33083088.9600 37479876.0600 30012709.7200 72161527.1500 35623678.5300 42872006.3500 2303837.7840 3870673.8440 1692899.9320
fagomine 204728738.8000 192343496.9000 210795964.3000 214787477.4000 221353162.9000 184446648.1000 241730665.3000 4253269.8800 4102358.1350 6104389.8030
Farampator 1049084580.0000 650065648.7000 687315362.8000 419248866.8000 920985816.0000 471544088.5000 997977179.9000 715077.4575 1135983.9290 803240.1712
Fasoracetam 39241607.1600 31366448.2300 35728410.2000 31549015.6500 25769881.4800 40894878.7600 35401974.6800 1323052.6960 20844836.5200 4228317.9350
Formiminoglutamic Acid 656420798.7000 411163243.7000 478308286.8000 185624471.2000 709469176.1000 579034107.1000 1015272484.0000 13928511.2300 15295156.4300 21844500.3600
Formylisoglutamine 163681108.1000 76501171.3900 108420734.6000 115824817.6000 140059239.3000 263071787.4000 106751724.8000 8562017.3780 63717927.5800 3924867.2940
Fructoselysine 113236119.0000 113085173.7000 123355927.0000 84677231.8100 135580146.6000 132529171.5000 152472875.2000 4383536.6530 4034031.7260 303886.1924
gamma-Glu-gln 1291912013.0000 1021595626.0000 1128480237.0000 1224847940.0000 1328880318.0000 1246260363.0000 1305682131.0000 385028.6943 532779.7586 1191340.5360
gamma-glutamyltyramine 12495837.2000 14557593.0700 15150397.0300 14402672.9000 14495813.9600 14441350.7000 13034320.2900 2977701.1940 2970109.5840 4911950.5520
(+)-gamma-Hydroxy-L-homoarginine 12019625.2100 6898551.1240 6756186.5030 5476642.4650 11840522.2800 10240443.5500 12424348.7400 208164.1135 178446.9043 164255.3351
glutamine 14115096228.0000 12647176287.0000 13400331273.0000 14784264170.0000 14556076785.0000 13194869561.0000 14716964185.0000 17482097.1700 28393474.8200 89665623.8200
Glycerol 3-Phosphate 21940002.4400 20039486.2100 24822840.5000 31085648.4100 26811268.1300 23329347.5500 23300359.3700 301074.4020 319278.5690 291233.5757
Glycerophosphocholine 968778389.0000 804284083.3000 906502247.9000 1016137873.0000 1038128489.0000 1030991233.0000 1199863906.0000 7390231.4180 5246971.4290 33281296.0600
GNK (1) 51558377.6700 34763796.4100 41478547.8900 34681345.5300 58359374.0000 50084373.3000 54141792.3700 246036.9031 238066.6445 218595.8829
GNK (2) 4694298.1000 4265321.7120 4102557.6270 3130691.9050 4338555.2380 4213974.0650 3747047.7710 198093.2883 186108.1246 183994.1268
Golotimod 121426895.7000 70418994.8300 68133197.9500 60131191.7100 106299386.4000 76489486.6100 89594861.4500 479238.5852 458963.9877 441250.7633
GSSG 3632481.2150 3443175.2180 3950360.7020 4622479.2880 4357131.5170 3649713.1120 3585111.7900 157241.5158 138651.3396 123001.2060
guanidinoacetate 151495608.5000 98677381.3700 112618609.3000 121854613.4000 136803682.6000 140728136.2000 158788617.3000 430870.8640 245273.0717 1296891.1960
GUANIDINOSUCCINATE 12948200.0600 22683831.3100 21603411.5800 20415744.3200 19687643.8300 22375196.4600 23395993.7800 265919.7218 261257.5892 234685.6117
guanine 51448908.2800 62922876.9200 63959105.5800 88288487.5200 59241356.3200 40233778.9500 52781730.8900 496351.3511 708167.1316 2165065.2350
HC blue 2 49550216.6700 49361774.9000 56094749.8500 70881396.5100 49248189.6400 49832050.7400 40956349.3400 1214382.8700 8848350.4630 941421.1568
hercynine (RT = 6.761) 50877007.2900 50987977.7100 48133157.2300 31807405.9300 36648585.2000 32287133.0500 38557825.2500 3400121.3040 6858323.8120 874437.7036
hercynine (RT = 8.876) 67183534.3600 54113871.1800 54739027.3100 40320042.5900 58732986.1500 52542852.6300 54412255.7500 4170888.0520 12880895.5600 414325.1641
Heterodendrin 9417897.4590 8947858.3330 9576377.2020 9393024.2470 9835832.1230 8997450.1770 8812144.0980 498085.6906 439691.6976 453765.7200
Hexadecanamide 10142564.0300 339526725.7000 233827024.8000 104996238.0000 106649305.6000 126168328.4000 20847941.2400 449979.9017 408084.0697 362098.8088
histidine 4682481136.0000 3367275136.0000 4036269948.0000 4817799820.0000 4784790219.0000 2934297574.0000 4703525868.0000 56784410.9700 119550795.8000 17558587.9200
Histidine (tail) 49097848.4800 35470769.0200 40988823.8000 47612871.0200 52164717.1100 44667614.8300 58784729.0900 5224976.2940 5900528.1150 1901415.2050
histidinol 94376553.3100 82920575.7800 94674135.0400 86377822.9100 80012885.8900 97911334.0900 80471058.9800 21921999.7000 65306696.0100 17772233.7400
Hnv 132884983.7000 135614799.5000 148493674.0000 158829011.9000 142795008.4000 144650182.9000 174823227.6000 1376196.5750 861363.7434 1923592.9780
homocitrulline 221918256.3000 233232535.8000 209691905.0000 221481352.3000 298771947.8000 178746610.1000 223237793.4000 1444553.9600 315304.0557 1311548.6080
Homo-L-arginine 2410178067.0000 1928823973.0000 2098073860.0000 1831816385.0000 2552352166.0000 2309884580.0000 2682003365.0000 2268769.6590 1217874.4090 315535.6744
hydroxyproline/5-aminolevulinic acid 110933469.3000 116465680.7000 120506839.2000 120821655.6000 115972915.1000 114720165.5000 126610223.7000 35151698.0300 26421020.7600 32259934.5500
hypoxanthine 748541310.1000 835126672.3000 854182391.1000 1240169248.0000 863751590.6000 509243839.1000 769153957.7000 879116.6010 1236834.0440 1002923.2650
isoleucine/leucine 3268721575.0000 4600533486.0000 5061940876.0000 5235566738.0000 5390372642.0000 4350510537.0000 5336577032.0000 4582902.6100 2180317.6500 6298936.2230
kynurenine 443276559.1000 205432709.5000 185129753.1000 124638687.2000 295181645.5000 215534661.4000 257620705.5000 1280692.2960 8905029.7190 6106546.0490
L-dihydroanticapsin 160984772.4000 178200926.0000 185994060.5000 189533312.5000 176732978.1000 192044126.5000 182482854.0000 5579862.4290 1089333.1430 4495207.7760
lentiginosine 2258419088.0000 2084459747.0000 2175952826.0000 1672741518.0000 2375189220.0000 2595434473.0000 2078880338.0000 1767328.3310 1228512.4370 1201345.0060
L-Ergothioneine 26335449.3900 30707444.0300 33617467.9300 26408197.0000 34136608.3300 29878078.7800 37090568.0100 314045.2930 321911.8558 304738.0658
L-Ethionine 107253011.9000 85968351.1400 79386893.4600 106583343.9000 88330773.0000 86848590.0900 96796611.2900 239772.3951 238691.5588 223342.2966
L-Glutamyl-L-alanine 337574815.0000 365703835.8000 342569556.2000 346136517.4000 389290436.1000 391710905.7000 354992237.8000 54303752.8100 60935707.4800 54080752.4300
L-Hexanoylcarnitine 57144787.1100 23620520.9000 50153819.8100 29531435.2800 46766023.1800 47244598.8200 73622922.8500 2966242.3580 4370650.6110 3269130.6650
L-Lysine lactam 114962018.8000 113687892.1000 116190518.9000 128113226.4000 134684422.7000 129604700.3000 143980923.0000 5521764.6640 5498397.8990 2213891.0180
L-Prolinamide 58518645.3600 60863706.9200 77708479.5700 56227625.9000 89004271.7900 93606779.5700 94350143.1400 4254320.2460 4729717.6420 1526077.1250
lysine 7778531078.0000 7866890763.0000 8034603871.0000 8655382625.0000 9192859116.0000 8545306339.0000 9804712277.0000 25992334.7200 20922058.0100 9510357.9840
meprobamate 11982991.7000 15279394.6200 14600781.2600 13263451.0300 17172087.0200 12885996.9000 16998019.8700 434172.7567 419051.6764 384281.0346
methionine 2748672637.0000 2162596969.0000 2183265479.0000 2783711046.0000 3967800944.0000 3218610894.0000 3289260230.0000 755226.9184 1053832.5240 1216899.0270
Methionine sulfoxide 4521331503.0000 2848559710.0000 3547028003.0000 3635564820.0000 4105060512.0000 4497069971.0000 3905537921.0000 5295337.4950 2112143.8640 6639550.4940
Methohexital 15859202.0700 13638699.1400 13329867.6000 9918865.7670 19749934.9200 11367867.5000 19131176.5300 726449.6552 813728.9737 687927.1522
MFCD00036904 215993144.7000 333418284.6000 297190536.0000 215321038.0000 228887362.6000 231117335.9000 163602635.9000 1048606.5500 911334.1155 828072.4720
MFCD00127891 (1) 153226493.9000 178058035.9000 185484883.3000 236403293.1000 170366121.9000 175574601.5000 166816517.1000 674652.3884 681641.8998 634925.2719
MFCD00127891 (2) 49892275.1000 35236626.3900 35384905.0500 40852735.1000 48119814.3100 51038503.7200 51914743.9300 278599.7867 1132301.4970 223083.3016
MFCD00133435 79686395.2600 136451931.3000 151555969.0000 50029230.4100 136161822.1000 83794238.1800 78436392.6500 590544.0090 601408.3244 554248.0585
MFCD00135289 218584369.4000 382917308.2000 310022170.8000 91066987.7900 259562998.6000 271250239.1000 305713871.5000 163036.0030 237488.3578 102605.1022
Midodrine 9637083.4780 11791432.7900 13348024.0100 12508688.9500 12158845.3700 16750737.7900 15025825.0700 399132.4050 416659.9497 403568.9992
N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine 26162870.5300 27388679.4300 29847827.6100 26028789.1700 23797490.7100 31786258.8800 34120537.5900 694280.5335 644198.8577 659015.9416
N~2~-Acetyl-L-ornithine 1588665153.0000 1825051375.0000 1678971168.0000 1879819627.0000 1929386491.0000 1888277549.0000 2140216291.0000 3779348.4720 5416907.9130 1661810.6090
N6-METHYLLYSINE (1) 1741994395.0000 1528460322.0000 1600315754.0000 1856439124.0000 1817616910.0000 1889108176.0000 1999498881.0000 2356120.0170 1262337.2990 395365.8393
N6-METHYLLYSINE (2) 43077572.8300 35630746.6900 36308163.0200 42276350.6700 36672299.8200 36687264.1900 41853952.4600 366693.2465 325827.4739 327287.3639
N-Acetyl-1-aspartylglutamic acid 50135710.0700 43702484.9400 48160611.5900 51292687.3600 49274261.2900 54782873.0200 47481868.9700 3196214.8190 3744048.1040 3639189.3200
N-Acetylleucylleucine 15711036.0600 14881869.8900 16189075.8600 7192294.4680 22591145.8600 27385424.1900 17732941.3800 587748.5441 1213574.7510 905817.3885
N-Acetyl-L-histidine 46349720.8800 48352768.3300 46946804.2400 46322772.4000 46474903.7500 53127281.8400 53772767.7500 6175144.4940 7868454.0840 821649.6272
N-acetyllysine 180242161.2000 173164361.4000 165246642.8000 180617427.7000 155832800.1000 150328992.6000 153846624.4000 414808.5070 433024.4538 502775.6885
N-ACETYLPUTRESCINE 95128587.1700 100602130.6000 93581531.4700 95398488.7000 95120680.8100 90791621.9100 87958265.5700 724984.2257 727079.8592 1293629.6030
N-Benzylformamide 160928632.6000 96632799.6200 100473202.1000 126010730.0000 122461382.2000 93689625.6600 127789356.0000 374698.0964 428600.2830 398216.0967
niacinamide 398173435.5000 731562639.2000 722040238.3000 539733051.7000 517526934.4000 391185159.0000 488614151.3000 52553695.8200 52504139.0300 48710226.4400
nicotianamine 19407895.2500 19224651.0700 19956938.9700 17917047.8200 18707787.3400 22175317.2900 17762359.6600 1997268.2140 2730888.0890 700020.8266
Nifedipine 5808509.6350 2685664.6200 3931683.2940 3507759.5010 2773722.6720 7789218.0770 2775524.7230 824554.7952 3436549.7340 792441.4724
nitrilotriacetic acid 24628684.4900 28595177.2600 28141854.7000 23044984.6800 30608907.6300 31626930.4300 33525677.6700 477337.3650 282151.9033 188661.9635
"N_N-dimethylarginine (RT = 13.597)" 91444385.5600 58091834.1200 60305790.3200 56062835.3200 88085123.0800 87785800.3100 100694841.9000 240013.2800 234200.8848 186940.3993
"N_N_N-TRIMETHYLLYSINE" 828040985.0000 793408339.2000 826258607.1000 844470314.3000 916641746.2000 1051818232.0000 902734303.7000 262214.1043 233956.6938 707527.8195
"Norspermidine-2_3-dihydroxybenzoate" 4438063.1180 3935523.0770 3773812.4730 3902726.8900 3230404.2600 3938218.0020 4560602.1870 268972.5143 257043.5233 241976.5493
N-Propanoylimidazole 469581692.8000 453769835.4000 230851875.8000 241651960.5000 433148462.9000 532561838.9000 425791031.3000 117124998.8000 117723914.2000 74677579.7400
NPYR 74291003.4300 61802114.7500 67303234.7500 78091407.2700 76799284.6900 68671809.2200 78196200.7600 5697490.5290 6899317.4400 766098.7016
Nudifloramide 237079546.9000 371758253.1000 386124974.0000 403975785.7000 319017068.3000 370174007.8000 413848344.6000 26140988.2000 38027415.3200 20647423.8800
O-PHOSPHOETHANOLAMINE 18042175.6500 16296318.1600 16870570.1100 24803609.3500 16500525.4500 14722310.7700 14200263.9700 249376.2207 246859.0633 235811.5707
ornithine 198618891.2000 189762569.8000 233925712.8000 171211468.6000 273847041.0000 254122752.4000 294683752.2000 2525285.3090 4470832.1350 1755471.4210
Palmitoyl sphingomyelin 40230078.2800 83263599.5000 65701534.2900 23185244.2900 58346451.3300 50725948.6300 59513664.3200 263542.2779 340859.8628 213377.0114
p-aminobenzoate 1627823222.0000 1888405578.0000 1995269041.0000 1665887997.0000 2036732410.0000 2290437445.0000 1930279375.0000 5733122.7400 7643469.2400 9509626.2780
PANTOTHENATE 13282949447.0000 15142573809.0000 15861286442.0000 15527721557.0000 15008254766.0000 15504520632.0000 15255899971.0000 10682284.1800 10999403.8300 10316262.9000
PC 160598781.5000 318402166.9000 234404915.0000 74586272.0700 206354399.5000 209835052.9000 230909114.0000 155536.1470 194459.4819 97885.1417
pentabamate 41628259.5200 41587484.8500 42997202.4500 47256385.9400 47133695.5000 52474757.8800 44925579.1100 521348.3103 1515810.8180 507695.9420
phenylalanine 8571595927.0000 5964610458.0000 6904306538.0000 7348090285.0000 6912445103.0000 5404838008.0000 7542893241.0000 6249532.5860 4990395.4080 12340381.5900
phosphocholine 646952179.7000 605953868.3000 592158936.6000 758694552.9000 624156916.2000 482026796.7000 465510487.8000 1908624.7600 3574417.4140 60175397.8600
Pipecolate 364847039.1000 445257664.6000 449704438.5000 438166736.6000 435446363.9000 507189186.6000 521739053.0000 2116252.2410 919847.4267 1425978.6440
Pipecolate degenerate 45719080.8800 67584067.8300 65708477.8200 83837210.1200 59823326.4000 82681890.5700 89541831.2300 1760233.1920 1858644.1940 590397.8629
Pipecolinic acid degenerate 1949004045.0000 1918909073.0000 1957716258.0000 2143577829.0000 2285538358.0000 2134600493.0000 2469734259.0000 18197537.6900 7417197.7480 5380672.6120
Pipecolinic acid (tail) 70737381.4200 61490204.1500 66656245.5400 76040609.1300 73525194.3100 75873570.4800 83848169.6900 2012725.3640 1830647.7490 1226597.6670
Piperidine 535463021.7000 739262866.4000 815368058.2000 561493217.0000 610692502.5000 478276843.2000 884367655.5000 1041341.4900 2133248.1610 1646360.0430
Pirbuterol 53517202.6400 48933064.4800 50419916.2500 52948306.2100 46038854.4500 52926909.5400 48363119.7500 6424857.7800 6278324.7060 6011379.2870
Pregabalin (1) 2878664400.0000 2924325456.0000 3367511538.0000 1982047759.0000 2634371420.0000 5558312343.0000 3766847122.0000 472643.3130 508461.3449 1551623.6040
Pregabalin (2) 25874801.5600 16959422.4700 18263022.3800 14441984.0700 25258791.7000 20608173.8000 16893380.4300 979724.9016 1185967.8310 1164876.1330
Pro-Hyp (1) 148530359.8000 147088370.7000 157389828.4000 195338200.3000 145123323.7000 149827697.4000 124157510.2000 12229011.3200 7309153.0320 12058513.4800
Pro-Hyp (2) 79579040.6500 67835218.9400 75642146.7500 87852192.8100 59466645.6400 179556347.6000 53498489.2400 12741331.0100 7250908.7670 7653667.8170
proline 17006925584.0000 18004459171.0000 18324501269.0000 17698972608.0000 18128716584.0000 17450483636.0000 20160104458.0000 31699516.4300 27808586.3100 83738914.3800
Proline degenerate 232684016.3000 244364647.3000 291103937.5000 218899125.2000 335638812.5000 356994841.0000 364926616.7000 11013190.7200 10433270.7000 7213250.1850
Prolylglycine 235684104.9000 241921248.4000 252564732.5000 197679535.7000 218545644.8000 249578493.4000 246866495.5000 16923434.1300 24101650.8400 18540831.4200
Prolylleucine 35363625.4400 35757665.4700 40426159.0700 44670875.9700 37558230.1900 33521272.0800 32131844.8700 444482.9708 483715.0255 449423.6636
propionylcarnitine 424875179.5000 295690957.1000 313491028.1000 356517373.2000 318985720.3000 353182421.9000 536169265.9000 1096074.9450 1420556.3520 3216761.1390
Pyroglutamic Acid 5538801084.0000 4859472595.0000 5161853985.0000 5715410573.0000 5635719072.0000 5194608311.0000 5809047306.0000 9520049.6210 7734013.2740 34528249.6000
quinolinic_acid 24012819.3300 16575220.8700 18270215.4500 8155229.0090 27736508.5500 20009618.5000 23276534.4300 1218199.5560 890583.1829 1010897.9240
Rivastigmine 16975040.3200 12990225.5400 17049366.7500 14059752.0500 13944141.6300 17455759.7300 18127852.9400 804243.4482 12107150.5300 2644059.4500
S-Adenosyl-L-methionine 104007826.2000 92471639.2000 92615787.1400 103072714.4000 110275786.9000 108376870.7000 105106331.6000 452645.4819 453953.8953 383474.0868
Secnidazole 35020525.5200 31605234.0800 30562050.9600 30007375.1200 34958462.7300 29308064.0700 27275108.7600 5304587.8300 7056029.9650 1322611.6560
serine 301791537.8000 302787225.6000 303379293.0000 359749553.7000 371709040.4000 322588921.4000 298134991.5000 33019193.3500 30496056.0100 30429892.5200
Spermine 24773010.0500 16614535.4700 17097843.7600 21806180.8500 42005848.2700 44827875.2400 32508610.2200 2568353.0260 3197395.2350 3812444.3990
streptidine 534988442.5000 497643082.0000 455145064.2000 351430760.4000 476196362.6000 523214338.2000 623877349.9000 358949.5309 330238.0301 313563.7751
Succinyladenosine 58049122.9300 50966622.3200 47520714.5600 52306723.1400 51629705.2100 63010272.4900 61138544.0200 11501401.6400 10727865.9300 11980746.9100
taurine 784997715.0000 906341866.1000 883619566.9000 1002813844.0000 1102285104.0000 1147108853.0000 1420146325.0000 447635.7171 317322.5780 1002706.7800
Thiamine 251030507.0000 280233232.9000 262359276.0000 265304397.7000 261117211.8000 255187392.3000 259445937.8000 6926089.6150 3427304.2620 3083685.4680
threonine 1217489235.0000 1908634700.0000 1750751852.0000 1973755805.0000 1554136050.0000 1354613726.0000 1039228628.0000 105192491.0000 165777455.8000 105273592.8000
THTC 274171295.8000 202322828.8000 208014988.1000 260041943.4000 387169096.4000 314924464.9000 323644949.6000 814324.0507 1136295.7920 876493.2800
Tilarginine 452397300.3000 335825067.2000 366247742.9000 324731117.2000 468944221.8000 463578082.6000 494998355.4000 224741.4565 216410.2445 161716.8473
trans-3-Indoleacrylic acid 1039340637.0000 496797693.9000 451051451.9000 532214264.2000 782408114.9000 536651134.2000 719919497.3000 679510.3383 879559.9042 713187.0664
tryptophan 2174368476.0000 1070192702.0000 970490209.1000 1149921950.0000 1654915753.0000 1139182343.0000 1529960868.0000 703112.4647 910110.5565 991730.7445
tyrosine 1720662272.0000 1054003485.0000 1099715668.0000 1369207239.0000 1324402595.0000 997093909.8000 1378924168.0000 1998485.9100 1201939.2290 5139755.0810
Tyrosine degenerate 46010835.4600 27972088.5700 32761056.1600 38981847.9200 36908521.8300 25841128.2100 39033350.7100 1849733.9050 1496768.3820 4401266.5030
valine 3509476947.0000 4088300186.0000 3997467857.0000 3346512023.0000 3965719450.0000 3437162213.0000 4050628239.0000 323652677.3000 326226138.8000 343162943.6000
Voglibose 9651192.3390 103186953.1000 106123070.9000 94398207.2600 88014544.0800 111985007.5000 100953337.8000 4070775.7430 16600503.6000 228629694.6000
YR0513000 61399359.4200 55496576.4600 54495691.1600 59316701.6800 52845393.5000 63585250.9600 53751767.8400 2745635.1970 31771239.9100 11362676.2400
YV8195000 142574736.5000 148954284.3000 152328789.6000 165806704.3000 201406139.8000 187697543.0000 183546442.7000 2743556.6170 1366360.7780 723998.0612
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant
"1,4-Dimethylimidazole"
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine
(.+/-.)-1-Amino-2-propanol
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one"
1-Methylguanine
1-METHYL-L-HISTIDINE
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
1-(sn-glycero-3-phospho)-1D-myo-inositol
2-[(2Z)-2-({4-[(3-Aminopropyl)amino]butyl}imino)-2-hydroxyethyl]-2-hydroxysuccinic acid (1)
2-[(2Z)-2-({4-[(3-Aminopropyl)amino]butyl}imino)-2-hydroxyethyl]-2-hydroxysuccinic acid (2)
"2,3,6-Pyridinetriol"
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 6.642)"
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)"
"2,4-Diamino-6-nitrotoluene (1)"
"2,4-Diamino-6-nitrotoluene (2)"
"2,6-Diamino-4-methyleneheptanedioic acid"
"2,6-Diamino-7-hydroxynonanedioic acid"
2-Amino-4-methylpyrimidine
2-formylphenylformamide
2-Hydroxycinnamic acid
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate
(2S)-2-Amino-8-hydroxyoctanoic acid
"3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine"
3-Buten-1-amine
3-METHYL-L-HISTIDINE
3-Morpholinopropanal
3-Thiomorpholinecarboxylic acid
3-ureidopropionate
4-Hydroxybenzaldehyde
4-Hydroxyphenylacetylglycine
4-Imidazolemethanol
4-Methyleneglutamine
4-(Methylthio)-2-oxobutyric acid
5-Acetamidopentanoic acid (1)
5-Acetamidopentanoic acid (2)
5-Hydroxyindole-3-acetic acid
5-Methylcytidine
6-Methylnicotinamide
Acetylarginine
acetylaspartate
acetylcarnitine
Acetylcarnitine
afegostat
Ala-Leu (1)
Ala-Leu (2)
alanine
alpha-Ketoglutaric acid
anthopleurine
apronalide
arginine
argininosuccinate
Argininosuccinic acid
asparagine
Aspartame
asymmetric dimethylarginine (ADMA)
b-Ala-Lys
Benzoxazolone
Benzyl butyl phthalate
betaine
biotin
Butobarbital
Butyrylcarnitine
C10 H18 N2 O4
C10 H18 N4 O6 S2
C10 H19 N3 O5
C10 H20 N2 O3
C10 H21 N8 O P3 S
C10 H24 N9 O5 P
C10 H27 N9 P2
C10 H28 N5 O11 P (1)
C10 H28 N5 O11 P (2)
C10 H29 N7 O9 P2
C11 H10 N3 O3 P
C11 H15 Cl N P3
C11 H21 N O5
C11 H21 N O7
C11 H30 N5 O12 P
C11 H4 N4 O5 S
C12 H11 N5 S4
C12 H13 N O7
C12 H15 N4 O8 P S
C12 H22 N O3 P S
C12 H23 N3 O5
C12 H23 N O5
C12 H28 N4 O4
C12 H28 N8 O4
C12 H29 N3 O6 S
C12 H29 N6 O6 P
C12 H30 N8 O10
C13 H17 N3 O7
C13 H19 N3 O8
C13 H21 N3 O8
C13 H21 N3 O9
C13 H24 N4 O6
C13 H25 N2 O2 P S
C13 H26 N8 O4 S2
C13 H30 N2 O S3
C14 H18 N9 P S
C14 H23 N3 O5
C14 H28 N2 O6
C14 H31 N7 O11 S
C14 H32 N O3 P S2
C14 H33 N3 O6 S
C14 H33 N5 O6 S
C15 H20 N P S
C15 H23 N4 O P S
C15 H23 N5 O8
C15 H31 N8 P3
C15 H32 N2 O12
C15 H32 N2 O2
C15 H35 N3 O7 S
C16 H16 N4 O7 S4
C16 H25 N2 O P S2
C16 H30 N O P S
C16 H31 N O S2
C16 H33 N4 O2 P S2
C17 H31 N3 O3
C17 H35 N3 O7 P2 S
C17 H42 N9 O P
C18 H33 N O13
C18 H40 N9 P
C19 H34 N O P S
C19 H34 O5 P2
C19 H37 N2 P S
C20 H30 N O7 P
C20 H42 N8 O10
C20 H47 N10 O2 P S
C21 H16 Cl O2 P
C21 H37 O14 P
C21 H39 N O4
C22 H33 N O5 P2
C22 H38 Cl N6 O10 P S5
C22 H41 N O
C22 H41 N O2
C22 H43 N O2
C22 H45 N5 O7 P2
C22 H46 N O8 P
C22 H54 N10 O5 P2 S
C23 H19 N7 O
C23 H47 N7 O5
C24 H44 N7 P S2
C24 H50 N2 O
C25 H47 N O6
C25 H52 N O2 P
C26 H23 N5 O4 S
C26 H29 N O5 S
C26 H50 N7 O P S2
C29 H59 N7 O8
C29 H62 N5 O P3
C31 H73 N9 O3 P2
C32 H56 N3 P S
C32 H68 N9 P
C32 H75 N7 O P2
C36 H68 Br N7
C39 H83 N O13 P2
C3 H11 N7 O10 S5
C3 H2 N2 O3 P2
C3 H7 Cl N2 O6
C3 H9 N8 O6 P
C40 H34 Cl N5 S2
C42 H42 Cl2 N O6 P
C42 H66 N O4 P
C42 H78 N7 O6 P
C42 H82 N7 O5 P
C42 H85 N5 O7 P2
C43 H71 N S
C43 H91 N8 O4 P
C44 H58 N2 O3
C46 H65 N3 O3
C4 H12 N9 O3 P S
C4 H6 O2 S
C4 H7 O9 P
C4 H8 N4 O2 S
C5 Carnitines
C5 H12 Cl N O13
C5 H15 N10 P S
C5 H16 N7 O3 P
C5 H17 Cl2 N9 S2
C5 H20 N7 O2 P
C5 H3 Cl N4 O3
C5 H4 O4
C6 H10 N2 O
C6 H10 N2 O6
C6 H11 N4 O3 P S
C6 H11 N O7
C6 H11 N O8 S
C6 H15 N O6 (1)
C6 H15 N O6 (2)
C6 H16 N7 O2 P
C6 H16 N9 O2 P (1)
C6 H16 N9 O2 P (2)
C6 H21 N8 O3 P S2
C6 H2 O4
C6 H3 N5 O14
C6 H8 N3 O11 P
C6 H9 N O4 S
C7 H11 N7 O3
C7 H12 N2 O
C7 H14 N5 O11 P
C7 H17 N9 O3 P2 S
C7 H18 Cl N7 O11 S
C7 H24 N10 O2 P2
C8 H12 N2 O5 S
C8 H14 N2 O8 S
C8 H14 N6 O2
C8 H16 Cl N2 O5 P
C8 H16 Cl N6 O8 P
C8 H19 Br Cl N9 O
C8 H22 N9 O3 P
C8 H23 N9 O2 P2
C8 H4 N2 O10 P2 S2
C9 H11 N O6 S
C9 H14 N2 O2 S2
C9 H15 N10 O P
C9 H15 N3 O6
C9 H19 N3 O2
C9 H19 N5 S
C9 H20 N2 O3
C9 H22 Cl N4 O3 P
C9 H26 N5 O8 P
Caprolactam
carnitine
choline
cis-aconitate
citrate
citrulline
coformycin
Coumarin
creatine
creatinine
Creatinine degenerate
"Cyclohexane-1,2-diaminetetraacetic acid"
Cysteine-glutathione disulfide
cystine
cytidine
cytosine (1)
cytosine (2)
Cytosine degenerate (RT = 4.142)
Dehydrocycloguanandin
Dehydroglycine
delta-guanidinovaleric acid
DEOXYCARNITINE
DEOXYCYTIDINE
dimethylformamide
dimethylglicine
"DL-2,6-Diaminopimelic acid"
DL-Stachydrine
D-lysopine
epsilon-(gamma-Glutamyl)-lysine
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658)
Erucamide
fagomine
Farampator
Fasoracetam
Formiminoglutamic Acid
Formylisoglutamine
Fructoselysine
gamma-Glu-gln
gamma-glutamyltyramine
(+)-gamma-Hydroxy-L-homoarginine
glutamine
Glycerol 3-Phosphate
Glycerophosphocholine
GNK (1)
GNK (2)
Golotimod
GSSG
guanidinoacetate
GUANIDINOSUCCINATE
guanine
HC blue 2
hercynine (RT = 6.761)
hercynine (RT = 8.876)
Heterodendrin
Hexadecanamide
histidine
Histidine (tail)
histidinol
Hnv
homocitrulline
Homo-L-arginine
hydroxyproline/5-aminolevulinic acid
hypoxanthine
isoleucine/leucine
kynurenine
L-dihydroanticapsin
lentiginosine
L-Ergothioneine
L-Ethionine
L-Glutamyl-L-alanine
L-Hexanoylcarnitine
L-Lysine lactam
L-Prolinamide
lysine
meprobamate
methionine
Methionine sulfoxide
Methohexital
MFCD00036904
MFCD00127891 (1)
MFCD00127891 (2)
MFCD00133435
MFCD00135289
Midodrine
N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine
N~2~-Acetyl-L-ornithine
N6-METHYLLYSINE (1)
N6-METHYLLYSINE (2)
N-Acetyl-1-aspartylglutamic acid
N-Acetylleucylleucine
N-Acetyl-L-histidine
N-acetyllysine
N-ACETYLPUTRESCINE
N-Benzylformamide
niacinamide
nicotianamine
Nifedipine
nitrilotriacetic acid
"N,N-dimethylarginine (RT = 13.597)"
"N,N,N-TRIMETHYLLYSINE"
"Norspermidine-2,3-dihydroxybenzoate"
N-Propanoylimidazole
NPYR
Nudifloramide
O-PHOSPHOETHANOLAMINE
ornithine
Palmitoyl sphingomyelin
p-aminobenzoate
PANTOTHENATE
PC
pentabamate
phenylalanine
phosphocholine
Pipecolate
Pipecolate degenerate
Pipecolinic acid degenerate
Pipecolinic acid (tail)
Piperidine
Pirbuterol
Pregabalin (1)
Pregabalin (2)
Pro-Hyp (1)
Pro-Hyp (2)
proline
Proline degenerate
Prolylglycine
Prolylleucine
propionylcarnitine
Pyroglutamic Acid
quinolinic_acid
Rivastigmine
S-Adenosyl-L-methionine
Secnidazole
serine
Spermine
streptidine
Succinyladenosine
taurine
Thiamine
threonine
THTC
Tilarginine
trans-3-Indoleacrylic acid
tryptophan
tyrosine
Tyrosine degenerate
valine
Voglibose
YR0513000
YV8195000
METABOLITES_END
#END