#METABOLOMICS WORKBENCH boryana_ptrva_20240116_222612 DATATRACK_ID:4583 STUDY_ID:ST003087 ANALYSIS_ID:AN005048 PROJECT_ID:PR001918
VERSION 1
CREATED_ON February 16, 2024, 11:26 am
#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
#STUDY
ST:STUDY_TITLE Metabolome changes in embryonic CSF (Part 9)
ST:STUDY_SUMMARY Untargeted MS analysis of embryonic CSF at E14.5, 48 hours post PolyI:C or
ST:STUDY_SUMMARY saline injection into 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
#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]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - 1 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- RAW_FILE_NAME=20200924_QEF1_HILIC_CSFJinNew_BP381_mock
SUBJECT_SAMPLE_FACTORS - 2 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- RAW_FILE_NAME=20200923_QEF1_HILIC_CSF_Jin_BP373_mock
SUBJECT_SAMPLE_FACTORS - 3 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- RAW_FILE_NAME=20200924_QEF1_HILIC_CSFJinNew_BP374_mock_1
SUBJECT_SAMPLE_FACTORS - 4 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- RAW_FILE_NAME=20200924_QEF1_HILIC_CSFJinNew_BP377_mock_2
SUBJECT_SAMPLE_FACTORS - 5 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- RAW_FILE_NAME=20200924_QEF1_HILIC_CSFJinNew_BP378_mock_3
SUBJECT_SAMPLE_FACTORS - 6 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):polyIC | Collection Time:48 hours RAW_FILE_NAME=20200924_QEF1_HILIC_CSFJinNew_BP375_treated_1
SUBJECT_SAMPLE_FACTORS - 7 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):polyIC | Collection Time:48 hours RAW_FILE_NAME=20200924_QEF1_HILIC_CSFJinNew_BP376_treated_2
SUBJECT_SAMPLE_FACTORS - 8 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):polyIC | Collection Time:48 hours RAW_FILE_NAME=20200924_QEF1_HILIC_CSFJinNew_BP379_treated_3
SUBJECT_SAMPLE_FACTORS - 9 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):polyIC | Collection Time:48 hours RAW_FILE_NAME=20200924_QEF1_HILIC_CSFJinNew_BP380_treated_4
#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:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um)
CH:SOLVENT_A 100% acetonitrile
CH:SOLVENT_B 100% water; 20mM ammonium carbonate, 0.1% ammonium hydroxide
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:COLUMN_TEMPERATURE 25
#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:ION_MODE POSITIVE
MS:MS_COMMENTS HESI, See uploaded protocol.docx for metabolite metadata "Tags" key and
MS:MS_COMMENTS explanation
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS a.u.
MS_METABOLITE_DATA_START
Samples 1 2 3 4 5 6 7 8 9
Factors Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Time:- Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):polyIC | Collection Time:48 hours Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):polyIC | Collection Time:48 hours Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):polyIC | Collection Time:48 hours Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):polyIC | Collection Time:48 hours
C6 H10 N2 O 7841436.149 3861359.497 421128134.3 535927432 519979882.2 458131258.9 659658426.9 772786860.5 334582553.6
C3 H2 O7 P2 80092403.32 87260065.71 483188543.9 618471580.4 602342267.9 570217489.4 454176613.9 570551819.9 600130419.2
C7 H10 N2 O5 2075750.618 801020.5593 52399635.49 64314107.19 55163705.6 217881958.1 25761873.01 37559146.32 47554078.59
C7 H11 N7 O3 131120.6067 124133.6971 334604581 363008213.6 315282572.9 195183541.1 345403360.2 205001938.3 165551408.3
C7 H12 N2 O2 11598976.76 18240982.63 122456670.7 143714535.4 148640907.4 217506097.7 118476482.7 131640623.3 96877578.85
C3 H8 N2 O6 P2 S2 32511121.22 35178537.19 221823081.4 292370911.8 281747281.5 268583264.6 201807167.8 266281574.1 277822037
C4 H2 N2 O11 P2 32511121.22 35178537.19 221823081.4 292370911.8 281747281.5 268583264.6 201807167.8 266281574.1 277822037
C6 H2 O9 S 37036145.93 40273294.68 220323208.6 279373990 269711461.1 258114806 200610121.6 258040892.5 271761001.6
C3 H5 P S 36497324.4 38083590.7 184008927.8 238758150.2 222049848.4 212700437.9 162629015.2 213721907.6 227394657.9
C7 H12 N2 O2 (2) 9662823.72 7922972.013 114237122.1 130321583.7 114961685.9 165092240.5 108159326.1 85801220.06 78882291.16
C5 H8 O6 P2 38014091.38 40923779.14 192567700.5 241451980.6 232818298.8 219857623.3 175715488.9 218835266 231957701.2
C H N2 O4 P S 40385198.07 44151244.17 171377506.8 213988512 207649790.5 197963383.9 165825975.5 194405644.1 209796724.2
C7 H8 N2 O4 595979.4415 197148.9287 15706942.16 20881326.94 17065691.82 66190483.22 8882871.331 11874819.7 14575578.38
C10 H N2 O7 P 18957569.72 19925140.1 121669822.6 155780341.2 144772061.8 139527947.7 107245048.9 138547565.9 147538109.2
C4 H13 N4 O2 P 2075750.618 801020.5593 52399635.49 64314107.19 55163705.6 217881958.1 25761873.01 37559146.32 47554078.59
C6 H2 N6 O7 P2 14883975.64 16039839.05 100659354.9 131102359 124774747.7 121192622.7 90650575.41 122390982 126458901.6
C7 H O15 P 11664883.55 12827142.4 85801589.17 114513486.6 112660398.4 106839128.4 79632273.6 106403858.5 110321757.5
C9 H7 O10 P3 S 10173469.71 10940688.83 73864556.75 102614118.1 98878802.29 93079845.25 67430424.05 93613175.26 95186031.56
C6 H5 N2 O12 P3 S 10173469.71 10940688.83 73864556.75 102614118.1 98878802.29 93079845.25 67430424.05 93613175.26 95186031.56
C8 H11 O9 P3 S 9762995.841 10528205.94 69874268.65 92675989.07 89080497.37 83976481.99 62108448.96 85006114.84 88877222.59
C3 H6 O16 P2 S2 8272794.366 9067329.472 63541968.11 88244303.03 86074468.6 80475202.49 56199212.3 80140963.77 81565760.07
C3 H3 N6 P S 19097556.48 19602079.89 80886496.6 105749786.4 96837481.41 93711150.43 75204269.81 93840745.46 100976256.8
C3 H N6 O7 P3 S 8364877.841 9033228.99 65843005.21 91199219.49 89356290.84 81217821.15 61103252.91 82707571.56 87325814.14
C6 H9 N2 O6 P S 11235976.31 11889328.04 62003868.26 80988894.64 76399594.43 72536692.79 56062873.53 72180721.97 76683490.75
C12 H22 N3 O9 P 97160.17232 91446.70371 35370775.4 42576124.86 40470569.28 51507246.21 27935115.59 40006610.56 47499962.38
C4 H2 N2 O15 P2 7340359.97 7678024.498 56099163.34 74995785.61 71772309.73 66557336.37 53139105.44 66977027.53 72292063.47
C12 H22 N8 O2 S 141516.7826 147049.3784 63319567.85 68653346.88 66991970.16 56291673.73 52773649.94 63849941.56 59210506.93
C2 H6 N2 O7 P2 S2 3867026.603 4232857.691 20936319.78 26364410.87 25514481.4 24276907.78 20677614.73 24246651.35 25802512.73
C5 H4 N4 O16 P2 5675219.041 5956310.75 41123066.17 56193403.8 53509906.12 52643369.03 36738337.23 51457307.43 52330817.4
C7 H12 N2 O5 86987.50103 172868.0123 29495616.41 29816130.78 34306504.37 29095474.77 35663607.13 34983582.09 22454620.21
C4 H9 N3 O5 S 13198450.6 13841555.92 61823279.71 71322665.97 69056042.35 61961504.65 57038312.65 65351058.71 70623199.72
C9 H18 N2 O10 S 91086.36786 117438.2875 17311409.78 25875407.09 24334225.82 19082584.5 13215444.01 16346377.52 27066918.78
C6 H7 N4 O11 P S 5815893.618 5913991.993 39364794.62 51179077.09 47544066.86 43097653.32 34621954.99 44645239.46 48055190.35
C4 H5 N O 2459633.89 261363.2952 17897541.05 24251862.15 18864596.3 21955401.29 33991513.23 23625174.75 24824402
C4 H N8 O11 P3 S 4479568.161 4770287.536 31729144.2 44842358.18 43785812.29 39736305.49 28590432.14 41159294.4 42349181.45
C51 H75 N7 O3 63822.81961 69193.7181 2268436.913 40970266.69 28384510.8 6794402.835 7456303.005 3875720.533 23868485.92
C9 H5 N10 O5 P3 S 4407134.89 4459418.195 31035813.26 44002882.72 41332461.53 39644898.27 28669680.67 37753516.36 41029964.29
C4 H3 N4 O13 P S 5034362.542 5158268.328 35014531.85 47014965.5 44250267.97 42146921.9 31734445.13 41355748.21 44700144.07
C8 H14 N6 O2 78955.63531 81601.76272 27256685.85 32418677.62 31389417.75 31862019.02 23583955.35 30418111.3 36027766.86
C2 H2 N8 O 66942.69224 65247.24191 19042605.24 18112032.51 23865209.5 15752613.45 22525282.06 19333813.32 10630770.13
C11 H7 Cl N8 5178713.415 2624462.487 23683967.4 17789148.26 20995342.1 33594169.77 14128365.37 16668555.81 18565243.92
C15 H36 N4 O10 P2 94268.35072 115433.4796 20269758.13 33896966.81 24829657.31 19363549.73 20468831.08 15271368.6 20561164.86
C6 H3 N8 O12 P3 S 4100160.775 4203585.659 28862987.01 40499549.68 39104904.59 36913133.42 25742047.11 36963711.35 38821890.92
C7 H6 N4 O17 P2 4407134.89 4459418.195 31035813.26 44002882.72 41332461.53 39644898.27 28669680.67 37753516.36 41029964.29
C5 H N4 O18 P3 S 4430796.996 4308895.336 24639163.01 35896217.76 35266989.5 33529688.84 22892792.12 33141079.38 35453499.08
C4 H2 N2 O 1357968.533 2390710.712 12561718.49 13076900.17 12746399.34 23213166.12 9318637.29 9576882.064 8952243.685
C7 H8 N2 O 3849609.063 4168522.125 50222079.6 51591333.96 63053160.88 33452655.15 31793169.51 43663275.7 39032777.45
C3 H4 N6 O16 P2 S2 3713673.856 3724545.614 23750356.95 33312499.67 32933595.27 31396489.65 21767787.38 31329691.63 31502364.14
C6 H7 N O5 6684266.723 396629.5439 19005955.44 26605894.15 22057597.76 26155732.98 16619564.41 21883715.58 26753097.64
C14 H18 N2 O6 75583.17543 74727.64854 17578009.07 17899851.26 18051425.59 13595671.03 22570795.12 18353453.33 11303648.06
C14 H20 N2 O5 268756.3768 282141.4841 51235330.1 60379348.2 46177210.85 61473001.96 39123058.22 67193040.98 72762939.76
C6 H5 N2 O16 P3 S 2831361.949 2968006.838 21729858.01 29213654.72 27643401.31 26381942.09 20064478.3 26686951.5 28511610.1
C6 H4 Cl N6 O7 P3 S2 77809.71128 81044.21468 489771.2454 608367.6326 1272509.863 1045135.779 623904.7291 738854.4419 1170736.241
C8 H17 N4 P3 99498.13555 104192.8654 17043355.56 25263181.78 24481381.64 19411683.79 14454730.51 17467133.61 23564753.1
C3 H3 N2 O5 P S 7253612.544 7473667.237 30263004.41 37153835.15 33589762.5 34024291.86 28019485.55 34241476.55 35225829.96
C4 H9 O15 P3 S3 2878838.727 3122799.071 21540592.42 30427546.46 30089556.48 27884785.91 20093917.58 27794623.6 28193494.9
C5 H10 N6 O15 P2 S2 2652618.573 2648900.858 17372245.12 24513569.28 22463612.65 22117354.81 15572280.56 21141298.5 21918923.87
C6 H16 N O6 P S 270714.9746 80883.81994 15440293.99 18040988.77 13208508.32 19937076.03 23331460.37 22064493.35 18227833.91
C3 H2 N8 76225.75539 77371.65411 12469733.04 13441871.05 17093531.49 12375183.92 14829529.08 15868192.37 475568.248
C13 H23 N3 O8 93812.54943 96513.26236 14074841.69 19373241.7 15925372.28 10510142.99 12545785.05 14938429.47 20251252.72
C5 H N8 O17 P3 S 2268996.078 2433807.493 18527124.72 25273548.69 24965665.2 22781766.37 17201360.26 23553645.3 25285517.26
C12 H23 N3 O5 136392.1717 83111.10921 14676529.01 14754092.19 19569921.17 12742201.99 11854284.55 14404146.05 10399633.65
C10 H18 N4 O6 S2 467928.6439 149872.7052 24080273.09 27375109.98 28214776.96 27536243.62 22360133.27 27235152.72 31580749.83
C7 H9 N6 O7 P3 S 1132398.907 2763805.026 18721072.19 25431665.69 24290036.03 23739066.03 17046129.43 22134562.05 24096967.02
C8 H17 N7 O3 S2 178192.515 198063.2464 29616702.01 30196070.3 26310249.92 19987709.91 29580550.77 19721787.47 17102927.88
C4 H6 N6 O5 208576.8321 62447.17945 9094481.167 12078461.32 11549920.5 13613534.46 6997608.903 10772333.13 13970944.1
C7 H7 N4 O17 P3 S 1686271.881 2162469.136 15811350.7 21889984.03 21091013.45 19562615.34 13260543.29 19522034.06 19931280
C37 H81 N9 O2 P2 68188.23016 72870.78397 490696.0354 15964058.63 9580002.411 2209516.831 2246430.195 1171317.664 8697520.18
C9 H20 N2 O3 119214.9681 115874.3545 27351066.26 26368263.43 25187724.89 20847504.24 16176248.36 21597640.02 23718432.43
C6 H5 Cl N5 O P 2044174.976 2315033.721 13659424.23 10018588.66 11348138.98 18343885.69 10151506.96 10435966.12 10202259.26
C37 H52 N3 O7 P 41721.83396 44262.97991 475147.4029 4250070.257 4810665.699 1828602.087 5190702.822 4218092.949 9646914.075
C7 H19 N4 O9 P 151803.4794 195721.2817 14635015.7 18049380.45 17569807.89 16916907.23 11932417.16 14886950.82 20854443.67
C6 H7 N3 143102.2162 596995.268 31790306.49 30830247.8 33764370.68 24150106.34 19298059.69 30812391.22 21566571.26
C17 H22 N2 O7 118858.5412 139271.4534 9754561.493 12873178.13 11545923.72 13154730.73 8839988.868 12128858.13 15214473.55
C12 H21 P S 114588.1697 132148.5399 13688119.3 17707810.96 17552610.02 15467858.02 12845824.27 17792214.15 17661254.75
C33 H59 N O15 41595.43257 44128.87981 536853.0607 3968685.072 4457857.436 1785381.794 5525019.191 4372337.986 9081189.157
C9 H2 O4 82918.16827 83202.52398 12800560.7 10230847.52 9625571.806 11206307.13 12160750.02 15419049.8 13823253.85
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C25 H13 O P S 53042.87255 55494.55732 270445.8893 272337.766 119229.4843 278858.4311 373501.253 306894.14 194840.7766
C2 H6 Br N8 O6 P 59424.32279 68542.40926 252578.1966 178247.5377 277314.8414 288963.9512 202816.1924 289193.8845 114409.2261
(+)-gamma-Hydroxy-L-homoarginine 127031.8615 134008.3067 6512480.864 4172376.88 5505808.635 5925164.898 4932445.336 7307483.467 4824321.12
(-)-L-Carnitine 351145.004 120595.267 32705283.23 19761827.1 18900952.7 14645950.79 18996478.73 17964411.84 1417600.015
(.+/-.)-1-Amino-2-propanol 471397.2336 257323.0421 148841561.4 150719713 163917203.8 201893315.2 151404630.9 186548155 120233880.8
(2-butyl-1H-imidazol-4-yl)methanol 9650822.617 8572389.491 74638869.79 83060615.18 79149587.85 74852448.12 101026925.5 86512067.4 34835663.06
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate 70387.17612 75220.73374 11161336.74 117681512.2 75234539.56 20655211.87 23955155.24 13251095.43 70856033.21
(2S)-2-Amino-8-hydroxyoctanoic acid 88404.82411 284911.0576 12394219.17 11322305.08 12389928.11 13930472.88 11722345.31 12715155.29 16934183.19
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol" 135487.5236 131690.9242 467922.1349 434842.9593 625549.2421 572719.1387 270989.204 597895.8532 412399.2101
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" 11874443.75 5489241.232 31309519.2 50543546.63 55919354.27 33963468.78 56436610.76 51148953.45 23489940.8
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2)" 723404.5004 744807.0497 4648120.049 6298339.01 5418803.015 4500003.484 8144232.188 5399777.548 1537716.858
"(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (RT = 2.169)" 782507.3884 1334140.907 27913190.1 53153729.98 59666071.76 22733445 52926940.83 50858048.47 12102166.07
"(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one" 52667.87578 43581.10909 1834050.32 1819246.39 1545938.251 1805992.658 1492835.725 1942668.562 2142255.039
"(6R)-L-erythro-6,7-dihydrobiopterin" 93006.37026 95300.70436 2649584.504 2053128.18 1486585.991 5648849.065 1234511.039 2784499.32 2089681.325
"1,4-Dihydro-4-imino-1-Î_-D-ribofuranosyl-3-pyridinecarboxylic acid" 1187699.256 945443.6276 4696022.296 4454538.829 3920723.291 9297947.228 2803783.141 2760084.853 3852395.93
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine" 809960.1139 816010.1607 6851115.11 7063707.872 8741763.269 12483558.58 4162407.801 5089138.298 4462294.854
1-(sn-glycero-3-phospho)-1D-myo-inositol 80447.7058 78193.41921 2665781.031 2900556.211 3140690.125 3242666.667 2159205.334 3413976.042 3130828.63
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 104926.4567 105169.1032 450285.9479 9192548.836 5421202.188 1288867.158 1261421.782 662758.2026 2901183.49
1-carbapenem-3-carboxylic acid 180935.5298 229690.8734 17632773.6 16444055.58 19430954.02 13093389.94 11841619.98 13041251.97 12606415.71
1-METHYLADENOSINE 134602.2647 135767.6829 61903337.35 74193796.77 72306216.18 72026387.61 54500013.86 72323158.11 79465248.76
1-Methylguanine 194454.947 204030.4538 97464519.81 115079847.4 112631090.7 113073805.1 83074661.41 112136849.3 116747420.3
1-Methylhistidine 292119.5823 807013.3484 49114770.03 57811565 65655705.15 48275221.12 44703905.55 47667526.99 37678794.05
1-Piperideine 138975.9609 170012.5992 3309135.992 4036055.825 3859858.569 4970679.084 2423432.409 4051748.89 2907101.153
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion 62494.50853 66786.06879 171694.5677 2839552.932 1878005.562 581408.5493 703323.0274 186136.0278 2121590.595
1-Vinyl-2-pyrrolidone 1393155.609 1418704.388 8309455.285 8010103.304 9999340.118 8131137.187 6190786.821 8983563.672 7835300.586
1H-Imidazole-4-carboxylic acid 1108859.474 1626283.917 10231647.82 10546343.14 10198672.86 16315951.49 7261566.294 7730799.348 7949380.986
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" 82252.1992 86613.22207 9633977.464 8064399.605 10824641.16 9581968.268 3969768.325 9896357.864 8448833.639
"2,6-Dimethylpyrazine" 3014360.506 3357077.109 27972978.76 34022288.39 34259285.94 28677940.76 40288048.41 50575939.22 22150450
2-Acetamido-2-deoxy-D-gluconolactone 1555307.527 1462685.568 4906719.964 6215039.064 5254521.841 6099307.79 4741730.581 4293765.353 3057799.805
2-Amino-4-methylpyrimidine 783018.8421 1072498.138 79163431.95 85988157.57 105359822 80837559.16 95229164.56 111834424.3 18206776.17
2-Amino-4-methylpyrimidine (2) 6189116.958 1668688.861 79417771.87 83852297.15 93597941.33 85122931.37 182763320.7 101647517.5 62834560.28
2-formylphenylformamide 88550.50769 92543.27788 54118400.17 49195407.62 60153464.04 61088328.93 37431549.84 69058869.39 55445302.9
2-Hydroxycinnamic acid 100851.5821 103892.266 55195549.07 46258980.59 53382296.12 43143032.38 57673377.88 53545873.59 35811080.6
2-Methoxy-4-[(1E)-3-oxo-1-propen-1-yl]phenyl beta-D-glucopyranoside 83284.26041 99922.84343 1029853.175 1542316.965 1115412.717 1431777.855 758356.6407 711176.1903 1665170.705
2-naphthyl beta-D-glucoside 209862.7158 74571.3406 543400.9436 660994.2218 670985.8676 527668.7545 670897.3138 543721.4292 826828.3658
240I539PWQ 54527.19514 56283.33534 1483986.764 1509891.71 1076808.46 1383200.332 1540484.557 1728176.701 1593544.854
"3,4-Diaminopyridine" 365847.9038 611844.0886 13518796.14 15454739.34 19890749.86 14727091.61 23545210.1 22280361.4 8717290.882
"3,6,8-Trimethylallantoin" 103622.1056 100718.4315 3931743.035 3340344.918 4421678.72 2551780.368 2698629.748 3196095.033 1954684.351
3-(1H-Imidazol-1-yl)-2-oxopropanoic acid 125175.1948 133726.6324 3377873.434 6600887.924 6078911.996 5513087.353 6271628.038 5533208.694 3051803.881
3-Buten-1-amine 17096149.58 8288626.562 124033869.5 96747121.61 109376215.3 108305518.6 105939729.7 106699326.1 79242003.85
"3-Hydroxy-2,4,5-pyridinetrimethanol" 640233.4694 144647.2602 14860556.79 9263738.628 9250179.969 10889475.59 11212445.96 9538297.251 17872740.87
3-Hydroxylidocaine 300019.8797 166546.9367 16153500.15 18837247.05 18254503.92 18079471.34 10886021.26 14615639.37 14793410.95
3-METHYL-L-HISTIDINE 724542.1263 3971136.41 395331859.1 334075653.8 503399892.8 359450772.3 375748817.1 323807701.1 230740813.7
3-Methylinosine 144038.7476 154913.7035 10159650.19 11693145.42 12512879.17 10583071.01 8566969.38 11500662.37 11992360.1
3-O-feruloyl-D-quinic acid 72513.68835 87000.51956 2277144.766 2651426.456 2035993.94 4158116.087 2513944.903 2913068.112 2896961.362
3-ureidopropionate 81411.18701 86667.54395 16172559.91 15323137.19 17630991.6 21649262.37 12527761.51 17060232.2 15869498.26
3740 89180.64407 93427.60775 30742412.43 35187424.64 32425909.73 39444551.7 33681644.84 42237776.34 38694542.92
"4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" 2028219.41 244988.9015 4884395.829 3821227.909 8671710.535 9216961.549 2362110.783 7239639.74 8306248.727
4-(Methylthio)-2-oxobutyric acid 104405.4327 107510.2232 33507021.7 33122019.26 36087602.12 33292874.23 29099935.01 36244173.3 28731943.72
4-guanidinobutanal 333647.2511 298573.0799 37343072.64 30630585.8 34776207.54 35628864.45 46468409.85 41762553.23 29730625.05
4-GUANIDINOBUTANOATE 3334753.342 1343753.395 47854715.7 44428315.57 34953745.06 57055138.64 37710398.2 43508951.56 39328156.38
4-Hydroxybenzaldehyde 104294.8672 107439.3664 25245403.29 20742013.51 24269630.36 19474801.6 25750801.7 23699888.01 16789043.58
4-Hydroxyphenylacetylglycine 119672.5248 116319.0896 8562882.028 5865884.902 5291745.214 10787099.55 1039006.446 2513216.577 8669916.867
4-Indolecarbaldehyde 152207.0577 181229.038 18898682.97 16232384.54 18237765.62 20920238.86 14298857.31 18117574.65 15878886.78
4-Methyleneglutamine 2639148.283 7922676.935 241480818.7 227294254.1 295200262.6 305372474.8 256706416.6 332594309 250007488.1
"5,6-Dihydrothymidine" 724562.1112 645458.9851 26458642.88 32731686.05 31079340.46 32052765.72 22319440.58 27687737.39 29929196.21
"5,6-Dihydrothymidine (2)" 235768.33 565717.5383 3717806.027 4206509.634 2551311.073 5784548.358 2148857.658 3811087.048 3161077.752
"5-(3-Buten-1-ynyl)-2,2â€_-bithienyl" 132257.7941 139659.0949 3787704.499 3212112.804 3680850.829 3574410.668 3219945.882 3824826.016 3366433.509
5-Acetamidopentanoic acid 911906.1281 1047415.008 19946442.5 21489084.02 21161151.42 18822543.39 11121394.11 17752952.76 16560081.92
5-guanidino-2-oxopentanoic acid 114776.4017 118189.6022 12804323.88 15979426.34 15450318.12 13483943.07 14279242.5 17188752.4 15399743.41
5-guanidino-3-methyl-2-oxopentanoic acid 100261.1186 99209.95199 10375043.14 14033319.25 14183525.31 9230242.073 9989014.429 18511528.72 14881317.68
5-Hydantoinpropionic acid 360323.3924 655071.1923 1088766.413 2885792.092 2733662.855 938252.5098 3984762.536 3198277.576 293087.4011
5-Hydroxyindole-3-acetic acid 138221.2353 174602.6425 10612689.35 11086318.24 12736704.32 15056428.85 12339782.09 15866594.45 11018888.91
5-Hydroxytryptophol 125469.7973 78909.33886 5544530.552 4598776.736 4937173.829 4619994.05 4669387.934 4659894.401 5611631.462
5-Methylcytidine 102271.0495 104739.5219 12598750.93 14425598.94 13597682.46 12538985.2 11173896.01 12876023.59 13024750.66
5-METHYLCYTOSINE 686297.7329 1843832.168 25345074.55 32328499.5 27685981.87 21635375.06 20018363.45 22939759.61 28947173.2
5-METHYLCYTOSINE (2) 528752.4098 1058604.928 4241410.863 6007018.809 5380809.885 6228158.727 3742832.473 5720015.53 5646052.244
"6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" 131743.9456 150173.8961 35051181.87 42255464.76 44459008.33 37767194.13 29593071.26 38659766.91 42509854.5
6-Methyladenine 144598.5693 145850.5379 4946686.771 6106648.892 5440049.654 6083534.071 4112738.307 5832936.656 6926076.989
6-methyltetrahydropterin 128131.3493 125304.1746 11877476.92 10355333.6 8366775.717 14087804.97 9987618.707 15533082.46 15403379.84
7-Methylguanosine 120492.1017 123686.8463 39992375.77 46421540.72 43796158.37 46711224.91 35305378.87 49251987.79 47882120.27
Acetylarginine 74553.3857 75988.03126 22925784.37 27211088.93 25280922.7 23852608.12 23187610.43 23008260.34 25624333.81
acetylcarnitine 192576.0744 227295.5596 1077457389 1059280562 847380415 1176690799 1492179618 1326925341 1127559212
Acetylcarnitine (2) 181474.2652 286306.9252 33312910.64 34163138.53 28492323.02 20642961.99 29563090.71 22398944.53 20461011.38
acetylglutamine 92180.36681 385112.6189 9119162.276 12489736.14 11042218.18 14857433.8 8372320.734 12413859.08 12737254.73
adenosine_unc 221465.9425 578727.776 3532347.339 9968712.487 8377672.733 3738453.474 3716095.423 5598432.688 11332004.49
adrenaline 254216.3057 626238.9444 35296428.56 40441015.9 35179250.51 27060105.65 37503146.18 25065937.24 21372841.82
afegostat 5138756.748 3386087.431 40544486.83 39359771.71 48287415.03 39259322.18 29974202.5 39092589.15 29616570.21
ALA-GLU 143122.9416 358004.3268 9492258.565 10416287.24 10318384.98 12377023.89 8344032.54 11571674.28 9544721.374
ALA-GLU (2) 2229991.079 1552443.944 8396323.673 11039942.1 11401483.88 4537212.105 12010758.93 9423994.168 1927423.046
Ala-Leu 126884.3513 104741.3131 32716656.42 34732209.78 48407735.66 29768919.18 28142181.99 40835827.36 30016338.13
Ala-Leu (2) 119691.3371 136965.7264 13335300.46 11374960.47 11673455.54 14648709.58 26098187.21 17451038.81 12701099.47
alanine 5280174.16 5897759.37 380924005.1 363678132.8 368491846.7 394444287 335878922.3 392173401.6 323609248
alpha-Ketoglutaric acid 1660099.961 51490.69295 6244761.389 13361831.58 11315821.42 13043576.1 4685672.188 14210401 15754855.98
AMP 64710.07609 60936.32429 21980415.3 22324271.7 13216972.28 24012802.5 37773946.21 30562413.06 17093594.99
AMPA 4669324.789 9862962.793 50055763.97 71585312.09 72672860.27 59579534.26 72276782.87 67122192.37 32284331.84
anserine_unc 58969.37868 61751.79564 1592768.827 2129921.014 2487359.63 3088111.501 3405324.063 3080887.048 3020987.411
apronalide 477969.8874 582448.1809 3838234.132 3589854.341 3830650.255 3205645.209 5132367.647 4228880.163 1151520.637
arginine 10287197.64 17371500.72 4080203957 3409811934 3880511758 3678788805 5195057416 4757062894 3257101067
argininosuccinate 86395.68831 82195.91476 53175169.39 48101459.63 41896896.8 48600724.05 63416416.9 54849340.45 37372563.02
argininosuccinate (2) 79984.48627 74048.35143 1207092.045 1476439.404 1401602.22 1262553.442 1153518.739 1610604.396 899125.9037
Aspartame 121895.1131 116116.0816 12072375.84 12525270.34 14562545.2 10699684.51 9013887.196 14219861.35 9125100.189
Asperuloside tetraacetate 76397.85178 96506.6386 5083337.08 6615444.257 1697275.993 5460657.604 5233028.724 6588541.238 1230905.725
azatepa 145457.5786 149843.1371 14873105.13 17518689.46 18899311.43 21958990.56 14918565.65 23701862.4 18309000.49
bendiocarb 67410.85216 60304.48147 7460956.863 2899925.531 2654935.53 1787774.521 4616875.308 3638103.662 1800315.86
Benzoxazolone 73195.07653 95258.14704 5086489.287 4727200.281 6008818.147 4150682.017 3632633.334 3835878.134 3796381.955
beta-D-Fructofuranosyl 4-O-isobutyryl-alpha-D-glucopyranoside 46015.86454 47694.3789 1133721.594 753632.207 1204053.834 869999.4958 1101086.176 695895.1024 326214.6021
betaine 210912209.2 215650532 7286132663 6342901082 6988753584 6711556266 7268942334 7381247601 6606243512
Binodenoson 43602.38289 36938.36108 205685.1361 58923.04281 200625.2646 352265.9034 687172.5375 394098.2762 58269.0135
biotin 157175.0829 192464.0304 27394365.75 26307010.78 39513400.78 29507894.63 22951661.86 17285010.31 47862751.9
Butyrylcarnitine 1819245.107 1943072.044 182358604.9 155573895 133549646.2 166657129.7 236496684.4 215707514.9 157735865
C5 Carnitines 2388865.258 2558199.724 55694039.28 51993152.3 41081486.19 48084058.89 90324962.08 67566054.38 51459156.3
Calystegin B2 117318.7282 336952.4095 4656705.738 5327431.592 5071057.826 3451749.841 3821640.35 3681162.477 4704529.861
carglumic acid 772648.6957 266745.4345 3979216.954 2813223.384 4915044.122 4111287.363 4668401.035 4235658.7 3175514.43
carisoprodol 102872.5969 107178.3344 7514998.366 5519713.308 6775489.568 1228644.593 1701253.558 5675142.782 5646973.328
carnitine 3103192.877 1935521.731 4426845678 3970204992 4376635965 4338578565 5478345075 5247543984 3613137730
Ceramide (d18:1/16:0) 66776.13937 72395.56936 233204.6474 3719055.699 2061632.152 545909.4256 473530.0604 188383.5727 1799317.603
choline 2792894.682 2219287.333 3592095221 3331296355 3903532525 3406665144 3244647689 3920654667 3656362436
citrulline 6470279.538 5145289.685 181672698.8 171557513.1 218965286.2 227584772.7 190237042.7 247716056.6 188572638.9
Clavamycin E 226260.943 244996.4679 14274109.56 29663435.43 27685974.13 13667635.85 32758237.74 25737151.92 4861013.978
coformycin 267156.7471 93537.21382 16134188.69 16939891.98 17965279.22 16300041.63 21509186.48 21800749.8 13357776.72
Coumarin 103186.7556 106297.8451 15683900.27 12014351.45 14974136.58 11928821.3 15354322.54 14035995.42 9602887.369
Coumarone 98069.20048 101025.9953 15238176.62 12565409.57 14690075.31 12045376.56 16747210.03 14607469.93 10291666.56
creatine 245271.4714 157428.5127 10030496993 9377293553 9956327923 9880527634 8421835191 10076688696 8938711478
Creatine (2) 174784.0329 74189.4595 30850503.08 76106962.61 47030104.22 38447202.85 37123755.17 42438867.68 16033167.11
creatinine 4076456.898 3327333.283 378213639.7 433592664.2 419651619.7 442825912.9 331109982.5 413610850.4 458770246.2
Creatinine (2) 2842051.447 2766422.318 12954730.52 16995197.02 11681151.44 12778165.02 20824513.49 10606480.66 13115029.83
Creatinine degenerate 3390412.53 3471918.546 178610984.6 145951053.8 154694681.5 158380351.8 124875338.3 165413082.6 138278852.2
cyclofenil 83843.21286 87007.26891 813052.1116 1595491.394 1273148.506 1515844.931 1324675.533 1226931.412 1236179.484
Cysteine-glutathione disulfide 102747.6439 103688.6528 6414212.471 4709231.33 5505224.894 7298145.252 8176977.743 7658285.253 5013193.844
cystine 81438.69138 80261.40148 11271491.38 7177979.617 9884896.862 10987114.7 8946217.537 11275755.31 5947937.784
cytidine 106193.8764 108018.491 100200999 83602022.9 73699734.74 94196764.07 85214401.47 118027782.1 92724506.01
Cytidine diphosphate 1051213.692 164926.4139 4106681.614 4206475.611 4161106.011 4947838.741 4004305.074 4196085.333 4265268.475
cytosine 1228264.268 1770550.751 189009756.5 159155085.2 137419244.4 182681511.2 157363129.3 212791159.8 171861631.4
Cytosine degenerate (RT = 4.142) 283362.1008 431955.403 21708395.53 24931554.1 23315126.14 22560092.12 18471627.9 22676508.05 23753516.83
CYTOSINE degenerate (RT = 5.171) 857393.4052 1694404.283 62671130.23 90121268.69 75498323.43 81749907.34 58493730.62 70056928.59 84153985.62
CYTOSINE degenerate (RT = 5.171) (2) 301137.4754 440430.4773 5604549.815 6938653.129 8474391.251 12123758.68 5930038.692 5305797.289 7007434.594
D-(+)-Pipecolinic acid 3416935.19 3217251.899 30547259.59 25869641.95 25672579.93 23097541.71 23406305.68 24745027.33 20733146.54
D-(+)-Pipecolinic acid (2) 1988015.517 1863793.704 13148175.01 13563469.25 19053412.14 16635788.06 11888463.5 14750597.32 20524359.12
D-(+)-Pipecolinic acid (tail) 2327785.207 2275364.947 57153574.72 54520613.92 66823809.61 44090870.64 42839909.5 52873558.78 39117088.46
D-(+)-Pipecolinic acid (tail) (2) 2601262.997 2600764.743 15724881.49 19280999.85 18236927.24 18194303.26 16318029.72 19617455.02 18363161.22
D-(+)-Proline 4009856.3 3437570.29 40306272.79 41705778.55 60977187.35 47686303.27 61832878.41 57032297.53 36262384.52
D-(+)-Proline (2) 4131945.184 3628209.472 16212087.44 13484462.7 15633537.15 17128970.74 20942493.93 20217724.54 12747961.28
D-(+)-Proline (3) 2658994.9 2387977.671 7383018.082 8820811.298 4445342.533 9452842.365 12193268.28 11332231.64 6037225.243
D-(+)-Pyroglutamic Acid 5085724.869 4772481.584 1712633377 1880113264 2234728613 1819644188 1866964478 1978056034 1698122468
D-(+)-Pyroglutamic Acid (2) 5085724.869 4772481.584 601510832.1 798530711.7 988600345.3 688868419.2 672379651.1 820321801.9 625019495.7
D-(+)-Pyroglutamic Acid (3) 6103853.646 972327.0486 103763961.3 171414439.9 120145194.1 121309089.2 174964731.1 132822800 152850270.3
D-PANTOTHENIC ACID 161644.3274 85458.4714 9443928.37 20063192.39 4923225.485 999344.5922 19720865.92 5312612.941 3369481.642
dCytidine 108648.0063 109089.1697 11476747.9 16450793.91 13595779.14 16096290.83 10884805.01 14946621.95 17982286.08
Dehydrocycloguanandin 90347.3588 93257.14772 9332005.009 8462348.726 8903302.507 8704131.525 12688695.28 9611708.094 7220772.427
Dehydroglycine 102261.2436 106120.3551 2619755.843 2752357.587 2982931.716 2705494.274 2229709.798 2708892.715 2237671.309
delta-guanidinovaleric acid 139973.8778 167937.949 76739535.56 73719479.8 63332299.03 86444686.57 43257482.31 76086869.53 79445509.34
delta-guanidinovaleric acid (2) 85420.41669 80962.45942 7423940.362 7461054.183 5867607.27 7235183.296 3832855.212 6336331.832 6621035.291
DEOXYCARNITINE 102725.7363 339525.4641 73465665.8 56528238.69 58330621.96 63297344.55 66790261.09 80118025.77 52780757.05
DEOXYCARNITINE (2) 104313.2231 119368.1742 15449864.23 15060200.14 13478617.28 15850457.07 10005168.19 13994917.98 16325670.75
DIBOA-glucoside 77808.8636 77384.06226 4241748.411 4625003.6 5948849.567 3325293.569 2144301.374 3393153.921 3138892.861
dihydroxyphenylalanine 1445184.184 868733.8237 4205565.526 4780034.212 4270935.034 4134727.034 3529082.599 4715308.741 3993209.971
dimethylformamide 2366253.881 2231676.406 53837570.43 68122101.49 91528974.54 53862458.53 49375543.28 55977453.45 32009722.01
dimethylglicine 14033901.56 14110389.63 82782478.95 68884007.81 79535583.91 79785879.07 60690076.77 77063357.56 79529324.91
"DL-2,6-Diaminopimelic acid" 85165.40812 108828.6022 23005877.94 26392364.51 33174883.06 20913857.61 17711383.77 25728850.56 21288454.01
DL-Glutamine 2299853.989 3984089.731 45898384.73 53248842.32 63909928.9 72700943.63 70438999.51 81462531.53 53348317.6
DL-Lysine 320127.9831 144207.2119 7212678.522 8000252.362 8739150.242 6546217.036 10597865.74 7535174.035 5396222.57
DL-Stachydrine 3167098.35 2405419.149 2621789019 2562257878 2874689193 2414510668 1502592785 2449330214 2469109379
DL-Stachydrine (2) 1819280.468 1563646.604 31744664.47 32425391.69 33964449.15 31569602.23 27750015.77 34560120.7 29484155.12
DMPC 49140.92021 52515.47623 135007.5271 2191652.944 1594730.807 275657.7344 378729.1436 278194.6757 1711711.974
Ectoine 34600360.35 38577523.51 544575881.7 598902403.6 559585462.1 712551549.5 447869377.1 458918624.7 452432367.5
Enobosarm 49502.77942 51838.52343 519330.8392 2036009.719 2485840.922 844226.9898 356102.4934 461687.3091 1317746.558
entecavir 250750.7237 293814.9617 52067308.87 70884920.35 63890134.01 47537018.11 73752137.41 28728885.88 48111564.92
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) 73379.94434 72319.15289 32305627.97 38325088.29 41602702.47 39443096.37 36156929.55 42150401.78 30338831.77
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) 85719.3114 82585.01127 50448659.43 46706316.71 50909729.39 45208084.15 59906924.47 52701343.8 34059393.51
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) (2) 90944.21191 88395.79471 2221686.157 2707449.597 2689666.915 3041022.076 3000674.076 4013857.761 2411297.676
Ethanal tetramer 557738.1503 390001.9837 694013.8863 2194321.231 3181001.384 2694798.913 8935267.795 3738835.318 1877669.521
Fasoracetam 940386.949 1072421.827 12974863.7 14664547.99 15838667.28 12602714.87 11836989.21 12874233.21 10755071.74
Formiminoglutamic Acid 237409.3376 462380.125 82851838.86 68947588.73 49796345.78 81068026.07 189257555.5 102150905.2 46867437.13
Fructoselysine 312305.8252 234150.1752 3037433.097 3377719.276 3019876.368 4135587.035 2566602.991 3601468.962 3353182.13
fructosylglycine 226766.6667 87892.14888 14024602.17 17598081.08 12435747.13 18397617.34 6972588.779 18254107 20494819.78
g-Butyrobetaine 748178.2257 167423.7823 10169862.75 9046089.729 12766693.93 8484027.473 9122715.761 6858566.937 7856639.14
gamma-Glu-gln 92333.68861 88530.14538 306428486.7 325954116 415773781.3 344998211.6 388632265 383461099.4 263937158
gamma-glutamyltyramine 117105.48 215432.0664 14683193.01 18249919.72 12712299.32 13713498.59 9177585.86 15608904.81 14498110.78
Glu-Glu 87737.67991 91910.19153 3389873.257 3049400.907 3162270.647 4463791.077 5696671.705 4024368.123 2780424.299
glutamate 81098987.45 28345610.64 203246047.9 285940967.6 190496122.4 273581816 412418960.7 265664787.6 240712415.2
glutamine 4123117.798 4561052.547 1853666277 2033333021 2303907575 1977857939 2031443504 2145377730 1842408503
glutamine (2) 731752.3236 423257.219 653785314 856865584.2 1184893778 754588328.3 726600949.6 876524217 657974196
GLUTAMINE (3) 671153.785 1078261.332 51149507.88 62692357.23 75892380.83 50958928.44 55685132.66 60641090.04 62611211.99
Gly-l-pro 55800051.38 52389620.23 268655413.8 320618309.4 295411931.5 375847347.8 259158330 256563630.2 213425592.7
Gly-l-pro (2) 1202287.336 1215323.995 17576269.29 14538040.29 29253379.01 14390012.24 10752797.43 21566499.39 10274797.47
Glycerol 3-phosphate 81997.05553 80011.7435 2480057.775 3006485.659 2575765.989 2985200.371 2821498.39 2778049.69 2624631.636
Glycerophosphocholine 1197162.772 120577.5607 164181655.2 50676396.3 115805534.7 247206256.5 205373290 143124192.9 202182207.3
GNK 81232.74464 84705.36939 15655455.26 13636799.75 18448215.73 17183687 17287343.08 20774528.08 10184761.13
Golotimod 78848.12119 100756.0582 9741500.302 9458133.117 10261007.91 10999191.46 10124606.06 8929120.466 8139047.613
GSH 317973.8358 69281.95261 8084632.759 34130436.06 37055563.72 13624959.2 48328100.37 35621735.91 19958906.03
guanidinoacetate 73225.52072 71370.94587 34434334.9 22017342.09 25460369.46 31684705.74 51983993.09 39470747.84 17712908.85
GUANIDINOSUCCINATE 68170.26612 67184.78656 19035360.25 23492557.69 20254372.89 16178420.05 10758337.56 15262104.95 16909630.89
guanine 101743.1038 100759.7121 79412642.05 83055769.57 70102447.9 84301609.11 78371484.02 93495260.59 90801300.43
Guanine (2) 86425.56327 91262.03885 5743230.267 5778363.663 5554273.203 5541317.416 4909430.925 6340824.319 5255909.992
guanosine 105008.9518 120626.2022 2435881.238 1955905.521 1743833.981 2573336.059 2297286.406 2706075.324 2394268.503
Guvacoline 2653686.966 2489491.733 24048543.67 24560558.3 23485753.81 17164149.92 9993054.934 17670522.88 21237956.17
H-Met(O)-OH 120121.7939 154873.8642 9442597.681 10430071.29 4146985.412 7629954.579 7610567.918 8279898.418 7263843.025
HC blue 2 177347.2786 213973.5962 34681245.49 48156368.76 45227038.72 45910040.8 35467065.27 41941076.28 44855822.62
HC blue 2 (2) 71923.38894 75317.0292 6352091.47 7326702.15 7582523.052 6715197.794 5287905.081 6781132.878 7311569.435
hercynine (RT = 8.876) 3352045.093 4426766.545 45493963.61 54593942.68 64585345.14 40538680.36 65097232.85 62287463.77 45541258.31
histidine 25499288.13 10601251.75 676913975.5 648547131.1 748248316.8 691247200.8 855705204.9 823042314.6 546030843
histidine (tail) 8186335.727 7194408.074 693184890.2 678148389.3 836191394.5 2003669321 975459257.9 892236454.2 443985436.1
histidine (tail) (2) 11190599.39 14129813.58 697074287.9 734321875 860651120.8 1272555963 2163770804 922584660.2 549511936.6
histidine (tail) (3) 3564815.054 4157918.526 135782162.6 145913676.8 189706867.5 137733092.9 241150382.3 219519343.1 100845382.8
Homo-L-arginine 217223.7116 211848.5515 765767746.3 699498767.6 1012443816 841630858.8 661907053.8 905879244.2 556937623.4
homocitrulline 88736.91912 90444.50122 45731580.09 52739460.56 41114871.15 55433931.42 32760242.32 52084803.52 49621404.4
homocitrulline (2) 169876.1428 182061.34 28283969.54 31234986.88 52881214.5 27318409.84 19275258.32 39071875.56 23722425.94
Hopantenic acid 333350.6932 180885.4634 16702585.19 17882562.41 15312247.3 11964683.86 11362437.67 12412365.13 10498042.27
hydroxyacetone phosphate 92832.03627 95746.88416 2438681.541 3083605.494 3031996.27 4004814.447 3090495.63 3777493.576 3725772.761
hypoxanthine 128091.8695 121266.3497 604521702.9 539671125.6 475740682.7 674004549.4 569547362 740783462.1 723963019.2
hypoxanthine (2) 1031577.732 852785.28 40323546.28 46516644.27 33424930.91 50893985.34 46156335.68 45723677.28 48791771.19
Hypoxanthine (3) 276879.4079 307572.3312 11268645.03 11159484.84 10361442.44 10845150.79 9998810.6 12325246.19 11660947.38
Imazapyr 196053.9383 212288.1739 4319729.326 595529.7699 1053034.359 5767783.5 459510.3558 598550.9214 3921404.579
Imidazol-4-one-5-propionic acid 2231249.997 5168324.982 45802478.96 55523263.48 57769072.98 56214354.75 52371816.75 54324892.93 31260496.7
Imidazoleacetic acid riboside 143272.039 156945.7907 46182994.73 57841400.24 52743022.19 69706646 50351406.16 84352042.01 78153225.49
Indole 93913.3446 94294.67818 9744152.763 4308581.386 5672879.755 5106765.607 6282587.539 5535899.826 1634209.953
Indole (2) 122495.0704 85312.84239 5770737.713 9024003.499 4352894.042 8696590.45 3695304.069 7727443.733 3740543.183
inosine 107542.3032 104464.8226 5525640.074 5772797.82 4062829.186 6785519.437 3884403.768 5607990.605 6230106.217
Isocarboxazid 112599.5756 113077.2524 3322930.508 1480413.456 989686.4505 14498804.02 1300311.531 438736.4792 3357163.553
kynurenine 136395.4467 172296.2855 19391585.79 21704654.74 25166732.5 29114155.16 24048932.67 29883750.44 21897467.83
L(-)-Pipecolinic acid 6946519.156 6550407.917 722795903.6 652821888.8 849835676.4 631052879.5 793402173.1 832675910.7 506480680.1
L-(+)-ERGOTHIONEINE 111566.5884 135313.1616 13791712.08 14611669.05 18852795.83 19349058.21 24775789.53 18565312.02 16965010.73
L-(-)-methionine 90971.71406 124021.7408 5510120.592 3698069.836 5357401.685 3180621.076 2635557.964 3025715.684 3901510.729
L-Alanyl-L-glutamine 290664.7238 843852.2921 2350263.055 6493734.508 6007336.55 1984968.846 9906620.057 6746665.006 1226328.075
L-allysine 1129656.968 964149.598 30531170.73 34800978.91 36327869.3 34876099.85 24338060.18 31489113.25 36509286.47
L-Dencichin 8847640.453 24919304.38 49364787.28 65453770.21 63369408.5 71051681.77 44542611.93 55798142.4 68839302.52
L-dihydroanticapsin 1176692.391 203591.4705 113427630.3 120317334 102084952.9 80523909.8 109853547.6 72722115.88 63325133.57
L-Ethionine 90686.60473 88114.51591 17225796.02 16973484.01 23589307.96 13559031.9 9792654.413 17319531.21 11464498.19
L-Glutamic acid 4432319.089 2926310.547 18825617.21 22535386.75 20281774.6 22044599.6 19634393.31 20222664.09 23489000.08
L-Glutamyl-L-alanine 5964394.798 7540615.078 109105120.5 85773208.9 102169717.7 107159350.6 117243050.1 125900178.8 73348229.64
L-Lysine lactam 2976398.537 2871369.707 58790778.42 51491383.53 65728013.22 50429978.5 61736187.7 67027248.33 38046601.23
L-Prolinamide 853722.7269 1100591.437 12984704.11 13935310.67 14005632.87 15316223.19 20876178.46 18410280.72 11856029.21
lentiginosine 3833553.451 3051222.107 1332946216 1232415717 1305144710 1147270516 683567541.9 1219820428 1105394017
lepidine 160645.1475 114069.4825 7714823.944 6773557.986 7499818.747 8242538.456 5698497.396 7091001.889 6214975.148
leucine 2911871.472 2518958.4 356959346.1 330745988.2 352986810.2 288087868.9 354317853.2 380609451.5 268405425.9
leucine (2) 4537602.644 4495440.835 179406025.7 173177472.4 195348625.5 158650759.2 159833884.6 189195634.4 127673596.7
lysine 2212463.057 1448039.854 1069052782 975440833 1267515534 978191155.8 1200842506 1245005065 759673736.6
Maleamic acid 61740.4634 75032.125 8265920.217 9768350.3 11146395.08 7070340.183 9756960.475 10044426.78 5905234.76
mebutamate 84602.37163 83452.40695 1917793.148 1878691.595 1748035.295 2739366.329 3267060.685 2459467.042 2223359.408
mebutamate (2) 121426.6983 118024.108 1837590.122 2117312.403 3220643.605 1700729.168 1633271.426 2433791.84 1552892.086
meprobamate 130231.767 68723.32766 3432645.515 3915068.911 2937325.333 4274454.37 2488898.838 4114177.938 4414467.582
metharbital 1121681.528 237561.2371 4762205.474 3624679.362 4553739.927 3717006.407 6402960.168 6705684.814 2236561.968
methionine 98890.4278 100589.5551 270922977.5 248040666.6 252631485.6 258964751.8 235711667.6 273421724.9 228695715.7
Methionine sulfoxide 107915.6189 111124.7947 181763848.5 179916999.3 192441888.6 182398351.2 160196859.4 195574728.7 161248890.7
Methylimidazoleacetic acid 740439.6195 961024.6491 11670999.04 15242764.96 16767704.78 12622899.23 10286966.17 14399298.49 15829380.99
Methylimidazoleacetic acid (2) 3189212.775 1321220.811 11967489.17 10191124.17 11706862.04 17126825.66 9569812.014 16601855.75 13780675.51
metioprim 97171.53218 91801.68464 1749337.968 2191133.18 2547155.533 1709878.391 1496633.622 2530198.615 3290840.25
MFCD00036904 110987.5655 111244.2285 8129573.068 99430097.29 64738780.84 16369156.07 18077885.38 8559362.561 37053098.75
MFCD00127891 269261.2549 118626.9741 155362840.4 166341835.3 154708065.1 140049869.4 104570484 138575854.6 171101213.7
MFCD00127891 (2) 232209.8132 23329.28154 14236821.48 14286926.85 18401102.22 9929473.884 12788203.71 14951078.32 7934600.594
MFCD00135289 66831.61375 71421.00735 9443501.914 129417089.7 96636202.41 22766036.86 36826889.96 14000388.41 78276771.53
MFCD00468051 641878.5974 63904.65255 1811481.983 2812193.025 2225973.671 2038773.64 1307914.424 435016.0765 3205508.918
MFCD01318772 182268.4384 618755.8534 7342464.99 9540147.5 10151969.83 7663070.906 8894774.292 8870827.233 2544298.3
Mimosine (RT = 2.163) 9331087.954 10616792.29 29154595.34 46840690.45 47471480.18 40912337.88 41149840.27 39662087.99 21516468.26
Muscimol 131332.2011 92965.93878 20408963.51 28785270.15 30718370.31 26634852.92 16019009.93 21760297.01 27675483.19
MW_102.04705@RT_4.869 121095.5245 121587.2308 13369676.22 11483281.46 12329177.24 9968275.89 12360624.37 11599179.37 8366306.223
MW_103.04568@RT_6.284 134906.1779 95792.98305 27968403.07 25327899.42 25522055.7 27803512.62 23487784.28 29666494.17 23240653.95
MW_112.06380@RT_9.852 3386845.561 3791277.713 18494910.16 19379595.93 21037638.33 22791641.45 19357693.9 23208292.16 19925454.66
MW_119.07362@RT_4.865 123660.2623 124162.3828 481974703.1 415309404.4 466766749.2 379142250.2 452460452.8 429594502.3 313345892.8
MW_143.10600@RT_15.220 218213.8027 212814.143 16596465.43 15667115.76 22067851.54 18994340.06 14564008.06 19878612.15 11848560.43
MW_153.12677@RT_8.891 396475.3353 1378682.111 13683534.08 16896856.78 20672811.49 13332701.43 19804846 19427436.63 14082787.8
MW_157.08528@RT_14.670 810086.907 2434776.989 68774363.3 56162754.83 62777108.12 67557589.16 87854849.36 78791768.9 53863938.09
MW_168.12646@RT_2.542 7091284.871 6479046.72 107870354.3 129742347.8 126335799.7 103443495 172316025.3 149987465.9 44209912.25
MW_170.03291@RT_2.283 177773.4722 563896.9747 5066096.115 8516587.824 8909801.147 5301861.441 8803278.567 8238446.076 1992588.728
MW_174.13701@RT_11.699 209863.6615 211956.0406 706904583.5 589721348.8 589758513.4 510215999.5 502118052.3 566363949.5 480205464.8
MW_182.06938@RT_2.194 2457329.986 2316182.43 5941830.428 11318368.63 12845825.3 9359257.898 14057665.76 11685388.49 3513436.449
MW_182.10569@RT_2.096 488002.6569 550994.8634 3800220.494 7096448.205 6705593.994 4267953.149 13326105.04 10784651.6 1232995.084
MW_182.10569@RT_2.096 (2) 1102737.343 1405292.844 4683772.99 6696724.051 5253383.832 7763179.745 5543082.624 6206110.688 5971604.713
MW_183.06618@RT_1.740 80695.92514 86237.39484 773761.6098 23967296.77 15593258.42 3247527.582 4528830.904 2585828.23 13104760.73
MW_184.04857@RT_2.279 2051545.137 2033857.327 33508396.37 51107831.32 56730082.31 30324168.94 54955936.77 50426839.11 13865356.64
MW_190.13186@RT_12.889 131220.1609 134671.2839 76470378.59 76425308.37 76686471.38 57848439.08 65550625.61 70569491.53 55032389.43
MW_192.14765@RT_5.742 107153.497 111632.2522 44929296.99 42755290.58 50268559.24 51535346.67 48047314.56 64966545.07 37303017.99
MW_196.09328@RT_14.706 220836.7234 197621.5912 9345648.825 4567476.587 7537326.425 8487568.329 11262944.03 10974474.49 5641976.851
MW_201.11156@RT_6.917 985910.3795 206197.323 25476188.33 47406013.81 35396973.23 30815979.62 42096291.4 33058366.6 9595933.245
MW_202.04554@RT_10.888 70135.2718 70531.06757 8821523.621 11000375.25 10809529.53 11119528.41 6669806.388 10503281.7 10372598.15
MW_202.04557@RT_8.570 59390.38291 78545.43618 18871949.68 37363499.92 36384341.7 25394400.05 21068946.08 17011290.46 34407120.75
MW_202.04557@RT_8.570 (2) 51437.34337 78545.43618 12935681.77 23778318.18 25344948.57 17279728.13 13062174.12 12707477 21194869.05
MW_203.12715@RT_9.480 94127.44573 93062.01601 8364175.144 8347867.576 10466304.25 7541326.002 6759790.313 8917541.074 5948163.985
MW_204.06103@RT_8.342 88800.24484 87869.23731 6102455.32 8175433.546 6824442.153 10348250.88 6641902.887 7936100.703 9139723.169
MW_216.06114@RT_6.638 110485.8062 114218.7931 17448840.81 21070692.89 20897024.91 16035438.6 13090561.64 16751774.07 15805152.81
MW_216.09981@RT_1.970 54023.83435 54374.58787 3179561.011 2394841.26 9040805.414 3842629.313 2414850.463 163006.5057 2920848.63
MW_218.16307@RT_5.460 115115.0602 140960.692 67590778.42 66425348.5 87236325.36 73047459.75 42363399.14 80312539.88 54783843.78
MW_219.03745@RT_3.495 96534.155 313177.7863 1078617.074 1130367.798 1142999.88 910771.6431 1187361.754 960578.7535 338491.8874
MW_220.14238@RT_11.770 130564.5822 124217.7182 6053997.793 3761114.446 4329489.582 4059406.855 5334965.133 4420810.221 2511730.875
MW_225.07499@RT_4.711 108912.7849 113816.0189 41972389.14 44459574.62 42278860.11 52380175.56 47711189.99 55864546.05 48752394.21
MW_230.09040@RT_10.434 1643425.678 91340.69165 13642828.23 19628654.59 19719420.27 15296994.22 12094921.87 17405166.8 11768457.41
MW_230.09040@RT_10.434 (2) 191018.7952 115947.2184 19095364.36 20187274.08 20806014.34 22624490.52 17244164.28 21073392.02 21172988.97
MW_230.13792@RT_8.627 90789.01271 96510.86662 14314381.27 18054254 18707828.96 17482811.46 10124312.02 17199985.14 17640220.72
MW_234.08527@RT_10.478 82887.08893 472960.1787 24805948.57 23267839.7 30213217.19 27863987.01 31634234.4 31762731.87 17107443.09
MW_234.15798@RT_5.951 87206.60443 85724.85178 295741239.5 185246268.4 262004830.7 211111227.7 298954659.3 346747192.9 213566980.4
MW_242.09030@RT_10.631 346002.3548 103591.9038 5488527.567 7253899.178 6897571.121 4869373.374 4320344.157 6802838.806 7901133.543
MW_242.09030@RT_10.631 (2) 94183.63469 91544.44316 2942006.424 3061755.883 3862038.984 4783864.916 3152232.26 4017929.898 4319779.35
MW_245.17390@RT_13.879 146372.6518 146590.6809 26631711.05 35012481.15 32811052.14 36829540.57 25491668.44 33920802.78 34140713.86
MW_248.10026@RT_9.781 2346009.374 79398.06217 245514554.4 335586781.2 402167442.6 251112248.3 203964336.1 292678057.5 170481871.9
MW_248.13723@RT_10.001 509101.794 156924.768 7784248.307 8559264.218 10959731.27 5893352.068 10978296.86 10354684.69 1884756.92
MW_249.03070@RT_13.154 102214.2473 105061.6593 2599862.286 2845456.734 3209223.964 2859187.902 2204853.591 2272482.402 2858850.802
MW_249.03075@RT_12.337 116460.3672 118848.8114 4328833.54 6707277.437 6654850.47 6168044.607 2968593.547 3098025.051 6745352.467
MW_256.06953@RT_2.166 116063.8495 262104.3039 644308.7002 3668303.633 3801006.903 577733.5687 5266827.184 3412729.643 258025.6731
MW_259.16439@RT_13.838 124222.0513 122441.4509 16082302.55 15360059.71 18185990.03 15842877.07 12527897.28 18660089.61 13020914.31
MW_260.13721@RT_6.892 166162.3859 171273.7385 26605174.34 25137534.14 27182466.29 23033580.66 27684444.15 28364054.95 18357923.93
MW_265.11615@RT_9.534 86103.96339 85129.35157 2993220.169 4920350.035 3412438.87 4466833.303 2129413.835 3550758.288 4048615.003
MW_271.15306@RT_2.161 106064.9882 164048.1165 202562.3926 3166157.772 3402079.24 1210769.441 3249232.819 3010636.87 379151.1545
MW_275.13687@RT_8.237 245303.9232 373809.6545 15807351.1 16461631.72 13636808.13 15292903.57 13812123.72 14066729.88 15873250.38
MW_285.09603@RT_3.493 187042.3216 202530.3507 2770248.044 2963258.48 2284247.112 2442818.365 1740620.234 2667686.204 2641081.087
MW_286.22559@RT_2.193 1785252.562 128367.1166 2626110.392 3229928.662 3143523.011 3068512.396 2807395.789 2662444.13 2969401.488
MW_289.12743@RT_7.045 57148.90302 57202.02358 2879239.285 3170172.739 3540339.207 3206553.115 3651353.963 3296874.654 2105863.136
MW_297.04530@RT_10.230 167391.2583 148429.052 24294512.58 23129856.26 23102864.4 25935649.45 19623373.09 25696381.3 20258665.19
MW_297.18000@RT_12.509 88742.37015 281724.0304 3731309.099 4011589.384 3594934.239 3939994.711 2396828.157 3758395.651 4051788.831
MW_299.11162@RT_2.516 1140375.364 777640.4971 1674425.57 4505827.886 4872437.052 3143373.233 5319867.165 4604760.399 922705.0496
MW_301.09086@RT_2.411 128688.9122 144892.6619 9931401.6 19965892.42 18716720.12 12299407.09 24149696.46 17320614.06 3262521.881
MW_303.02804@RT_3.176 275258.6455 298051.4225 952744.1421 1255540.566 2010979.367 735460.8826 2635544.379 2390894.807 398138.4558
MW_303.15422@RT_11.640 93055.43496 88531.92501 93177554.7 72831391.53 70406633.83 82569922.12 120164286.6 90139177.78 53909430.83
MW_303.17938@RT_10.309 151387.3102 83176.63867 9433380.972 11962717.75 12161884.87 8168051.032 8403867.342 9653856.686 9815986.481
MW_308.15827@RT_12.481 377407.4974 147494.783 30518323.78 26649226.36 25001071.47 27479088.99 36183718.18 30431265.92 21164985.69
MW_308.15833@RT_10.378 148844.9367 81779.78392 2754589.849 2947748.434 2412607.298 2676019.462 1756600.045 2792447.67 2768814.904
MW_309.10593@RT_8.703 87409.92624 88723.95614 2802417.064 3600286.212 3337415.334 3226001.069 2063225.209 3184893.955 3368948.591
MW_317.19505@RT_10.542 86636.37692 81541.75628 5947783.793 7171375.825 7098948.516 6383008.567 5437379.609 6365871.122 6781966.514
MW_323.22076@RT_1.977 87346.56547 86545.79827 11586311.31 18496580.46 21448580.53 12642002.2 17520243.06 12618506.66 9740307.905
MW_329.32921@RT_1.922 136881.154 137197.697 4854945.158 14864452.32 12675977.34 4047514.459 4378193.472 2568449.526 15153731.03
MW_331.18574@RT_9.885 91891.02166 90711.57 7623894.542 8245828.378 9757203.233 6953756.93 8641483.438 9268680.114 5400929.925
MW_357.19331@RT_14.070 1618585.849 2213374.694 114191235.3 101676686.4 133731909.4 97587362.12 129918957.5 137463925.4 74981572.23
MW_364.09817@RT_10.112 1078239.37 387346.7613 12582711.78 14092140.36 11178597.76 14680531.7 14304206.82 13108202.7 15497158.08
MW_368.24245@RT_12.683 149987.1962 155259.6883 4472109.877 6171818.971 5700581.165 4612582.931 4333050.694 4767308.331 6029350.629
MW_375.25184@RT_1.754 11880059.41 11317311.55 161060520.2 151226753.3 173134252.8 117895250.3 132370186.7 126523475.1 144830960.7
MW_385.19947@RT_14.267 196782.3378 175138.0511 21243500.91 14226382.05 19987468.06 18371925.75 28181442.73 29901404.88 12008176.16
MW_392.27853@RT_1.761 15728593.91 14608510.74 208251562.7 198924318.9 224928208.7 157413142.7 174480893.8 164839218.4 187716966.4
MW_394.13506@RT_6.603 87296.76045 90246.25843 1467302.723 1679351.281 1186726.053 1425381.599 1294730.38 2281866.122 1766925.328
MW_398.24318@RT_1.731 425098.5048 607910.1793 2159400.303 4630831.389 2260184.648 27241231.55 6741296.816 3400040.291 1939238.044
MW_412.13438@RT_6.720 114957.8086 115953.1405 5298373.768 6599434.599 6537585.615 6615688.096 4516155.283 6227906.259 7319596.218
MW_420.30988@RT_1.761 49056803.44 57377563.11 593389334.8 541017826.3 628081211.6 396471999.4 472756855.7 472438760.1 534457847.9
MW_421.21755@RT_10.392 352087.2424 123273.1722 1661212.026 2833245.46 2544640.192 3004496.662 1845926.46 2597853.523 3239992.558
MW_436.30465@RT_1.782 231332.4252 108729.8626 4402376.827 4637230.603 4731528.211 3529966.865 4481803.213 4166906.049 4808111.346
MW_448.34116@RT_1.759 72969631.55 73448587.16 789227285.6 757083634.2 806432622.2 592537366.5 689309782.6 629604707.7 720392850.2
MW_454.18162@RT_5.214 86147.01216 86496.81067 11812173.3 28629568.4 20007823.36 19721601.5 13102308.6 14996050.01 22623018.37
MW_464.33640@RT_1.775 350206.3208 425127.3199 9692490.756 9185123.414 8936243.115 7469077.241 9808340.035 7611290.843 8845324.684
MW_467.30117@RT_1.989 99069.27 98161.03254 349194.4652 4633219.851 3317851.114 754529.7694 671251.5501 633467.0848 1821571.665
MW_471.33263@RT_1.728 135682.4705 79970.0673 2037190.543 4261511.616 2358380.284 23398026.82 5132015.328 3304027.345 2593156.159
MW_486.17144@RT_6.476 78858.56592 80213.50742 89144180.32 68591802.87 52405668.66 76654085.26 68886793 128092685.5 81815382.13
MW_486.20679@RT_13.608 119669.237 123664.8319 645543.6555 1392014.28 1682920.641 1542363.173 959780.9265 1328445.049 1532016.905
MW_511.32788@RT_2.070 107599.9721 89035.79367 157257.0088 1777864.787 1919069.018 527032.273 366148.8318 203313.5433 896182.6879
MW_519.33305@RT_1.876 96491.67626 96714.81699 1313270.715 27733773.33 15043246.34 4856516.964 4582168.109 2068224.124 8692044.479
MW_523.36435@RT_1.856 94413.03387 94631.36766 2746384.044 36169664.05 26002577.87 7197941.606 9252588.173 2732755.379 13571119.65
MW_543.33299@RT_1.865 97024.27195 97248.64433 883311.4608 22058700.21 13113383.1 3612847.82 4643433.402 1997350.984 6860759.655
MW_563.35169@RT_1.982 75499.12226 125785.3738 1859246.811 1170461.273 936932.2622 4856563.999 3196562.974 2927463.781 1421536.974
MW_626.52723@RT_1.655 47772.79086 53636.20002 194261.0241 3908264.119 3030058.889 692992.6617 1339993.467 403620.2441 2643203.394
MW_651.40414@RT_1.940 73321.13275 72648.94651 818739.2341 327116.8554 412380.5681 1877063.787 1409591.066 919532.6548 755661.2128
MW_699.56717@RT_1.684 66865.24227 71456.94517 448165.5139 6309404.182 4578069.083 1023424.292 1260757.008 869841.6936 3649485.781
MW_705.53067@RT_1.745 70682.94059 75536.80865 3108701.03 30223143.65 21286296.11 5638920.033 5481968.356 4038515.256 20183915.23
MW_717.56733@RT_1.756 66805.90781 71393.53615 183539.5098 4524058.67 2634541.42 424662.943 434212.8429 280547.4848 2186790.595
MW_719.54518@RT_1.763 66714.20169 71295.53248 183287.5606 1378657.666 1433818.256 176459.6825 337957.2461 161790.0209 1162964.52
MW_729.53081@RT_1.720 67380.99042 72008.11026 886605.7541 9832359.984 6122925.026 1960495.814 2041977.719 981339.3888 5672775.386
MW_743.58398@RT_1.731 67260.82215 71879.68992 500744.858 5499647.175 3476209.386 656995.2045 2306106.112 738031.5097 6490662.907
MW_747.51930@RT_1.683 57479.38073 62316.45814 716061.8738 9759584.565 6243080.746 1436610.339 1917392.149 1081430.82 4989278.88
MW_750.50849@RT_1.757 51349.51752 51468.26527 1013481.309 1086380.238 1188642.954 485079.9546 752720.6205 749962.1277 2143715.28
MW_787.60672@RT_1.749 76933.08872 82216.16069 3776991.976 45825675.06 27172160.45 6986846.417 7696500.878 3830812.134 23287728.18
MW_789.56719@RT_1.711 64618.53883 69055.95837 229381.8697 6504781.031 4393232.987 635831.953 1085207.065 377474.4786 3360163.771
MW_805.56206@RT_1.712 64526.82983 69956.97307 5915838.67 95719511 70320372.98 16913078.61 22277767.34 8919568.571 54774046.21
MW_810.65729@RT_1.787 85763.64576 89857.74918 287784.0132 9495347.214 8128920.717 2232271.887 1690456.956 810289.3824 6986711.552
MW_83.03722@RT_9.319 2233264.226 262773.8845 122911108.7 129071185.6 161406812.4 125889614.7 135306302.1 143665604.6 116127420.5
MW_83.03722@RT_9.319 (2) 473063.7479 179728.4467 48139243.77 71849738.38 81622488.88 63094082.9 54850225.84 67460578.97 55107449.46
MW_868.36550@RT_1.661 47474.94775 53301.80105 109465.2387 3878653.139 2840652.47 562455.2603 2897569.978 800493.9931 4010455.873
MW_875.55220@RT_1.665 47822.06798 53691.52518 125098.1959 1129726.661 729016.1794 129949.4922 316021.4834 121841.477 602933.9327
MW_884.36037@RT_1.656 41673.65303 44211.86443 644939.9606 15692458 12646014.24 5379490.364 14199741.12 5743921.21 15081554.89
MW_886.55741@RT_1.648 53610.08747 60189.93915 140239.1303 1459175.26 851490.3149 193362.9567 380518.4494 136588.243 835085.3278
MW_901.38723@RT_1.656 40950.0258 43444.16334 541429.8142 12840913.07 11118478.29 4364385.772 11604716.39 4531009.959 12154615.28
MW_903.58360@RT_1.653 51663.45008 58004.38058 135146.9033 2507917.715 1841169.705 463461.0165 820808.0402 189231.1466 1530580.818
MW_913.42392@RT_1.648 47167.9979 52957.1776 404723.721 9945447.105 7840182.086 1852856.64 8556902.796 2948726.539 11278991.74
MW_929.41891@RT_1.646 42951.15131 45567.17112 2665052.844 47481347.93 41562880.06 17673036.36 41028440.65 18849626.74 47452840.72
MW_941.45525@RT_1.636 44042.45605 46724.9438 597812.8033 8725387.724 6838308.007 2420184.542 9467441.359 3680965.075 10338482.77
MW_957.44974@RT_1.636 42912.71851 45526.3975 2021281.635 28881650.21 26427149.37 13869963.95 31211567.56 15356802.1 30550384.73
N(2)-succinyl-L-glutamic acid 65003.68793 64556.58261 6567808.031 7351832.045 5900643.331 6301907.32 5036900.37 6343270.467 7005008.609
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid" 1228568.804 1612843.88 29868372.7 38170407.16 40108599.22 37601360.14 38046547.8 34627038.82 16001917.12
"N,4-Dinitroso-N-methylaniline" 101487.8157 81989.71401 2186410.004 2210168.894 2154513.36 2131395.104 2086020.761 1806171.913 1455576.439
"N,N,N-TRIMETHYLLYSINE" 180425.3492 184125.6284 535454093.6 584421931.9 580551472.2 570288473.9 471426662.7 596493139.2 574714484.9
"N,N-DIMETHYLARGININE (RT = 11.881)" 148210.7673 141006.1062 839829895.8 726020332.2 882332233.5 637825246.1 724463923.3 783911610.2 497110674.4
"N,N-dimethylarginine (RT = 13.597)" 165604.9114 168802.5063 12326169.12 5956198.764 13471136.3 4020788.457 10046597.98 13119002.16 8640841.446
N-[(15Z)-tetracosenoyl]sphing-4-enine-1-phosphocholine 107729.0905 112871.7595 922964.924 13680690.32 8106277.728 1888437.855 2145692.691 1229962.314 6980931.497
N-Acetyl-1-aspartylglutamic acid 94664.51964 97389.75942 29917382.53 40559221.94 35114596.45 34793733.1 30619936.06 35084502.02 43460062.2
N-Acetyl-D-quinovosamine 89695.91172 343328.856 7845791.689 7537038.541 5998565.358 5943995.25 3973675.674 5611611.66 5789257.725
N-Acetyl-L-aspartic acid 155569.1435 87414.24649 5788413.131 5024602.505 4979711.767 8084384.513 5073569.218 7006541.087 6570229.699
N-Acetyl-L-histidine 97502.05487 150727.6663 24279439.6 27485893.33 20108685.18 31076111.68 20764969.54 30200627.35 26788268.95
N-Acetyl-L-histidine (2) 107453.4194 116551.5443 4432635.015 6971008.598 8055407.316 5320065.787 6866837.274 5962273.648 1453706.115
N-ACETYLGALACTOSAMINE 130086.5874 132321.7246 14429259.1 18426861.36 18470781.7 22828058.08 12263691.04 24794724.05 18452560.78
N-ACETYLGALACTOSAMINE (2) 181674.3312 199249.6738 11490374.5 7944814.218 6769930.014 10077390.35 9678148.725 9302598.604 8431128.311
N-Acetylglucosaminitol 106502.0152 108295.2024 2243017.15 3264898.686 2528616.679 3297803.865 2514385.37 3169395.578 3155246.02
N-acetylglutamate 252481.2446 571014.0327 2523071.902 2171576.663 2887484.602 2431126.146 2173019.716 1825313.349 2774322.548
N-Acetylleucylleucine 80331.76181 76987.17458 29766898.92 30776826.44 41341553.87 21817788.98 9144334.896 27686361.58 26461973.44
N-acetyllysine 1847150.31 1735679.689 31372151.77 28019402.45 36873907.67 28025945.82 27795763.23 32863536.13 18768322.38
N-Benzylformamide 1339501.46 1608418.093 54566248.74 43555517.64 50987151.33 41950748.08 55281273.79 50895671.49 35250275.69
N-Methylhexanamide 1940257.965 1585974.682 11381137.3 10782483.15 10527076.28 9470069.228 8261785.654 9700624.435 9411301.289
N-NITROSOMETHYLVINYLAMINE 77224.87773 256310.7383 16290303.38 17319632.96 21685795.98 13869474.55 17414613.59 19129474.23 10531201.3
N-Propanoylimidazole 6478780.987 6156530.096 40464467.11 42993165.57 43265761.47 52765224.12 33311875.41 35294369.84 45652372.41
N.pi.-Methyl-L-histidine 226128.3877 4493470.806 139593241.3 161014783.5 92266576.44 165296203.8 112727694.7 141661986.1 146308848.8
N6-acetyl-N6-hydroxy-L-lysine 59916.347 63692.49319 2375772.739 2926627.317 3351340.672 3253302.354 2314581.505 3363029.07 2760475.168
N6-METHYLLYSINE 90018.60825 91460.20213 324613812.2 321688191.6 402657169.4 252691535.2 249473714.7 317093083.9 224700498
N6-METHYLLYSINE (2) 154832.8918 97068.54745 104652472 92124717.6 113027652.6 76283695.19 77779392.61 88578993.33 64421444.1
neuraminic acid 786830.9009 199631.7503 3931972.42 2866918.801 3130368.54 2330159.437 1058825.851 3756225.543 3974223.061
niacinamide 1017520.519 2784919.091 39591903.65 41393837.25 66605812.31 37503016.18 30909004.48 35392658.78 34414314.47
nitrilotriacetic acid 5694434.923 358622.7255 12048782.93 17086987.7 15710135.09 19732932.52 12370639.75 17104482.1 17662897.77
nitrilotriacetic acid (2) 1778810.704 104980.1722 7215934.045 8582370.952 8981990.031 9740683.009 5307759.536 8105817.966 7575306.481
Nitrosoguvacoline 449195.3112 2815895.284 30080736.37 41264910.66 35092505.22 26989502.44 30703841.83 30568550.39 41168304.4
Nitrosoguvacoline (RT = 2.722) 9171486.729 9972568.308 283201817.7 418776323.2 433862855.3 297164558.4 415592778.6 374439139.1 138145586.8
Nopaline 85519.6638 84357.23076 6334280.754 5796292.922 6975214.528 8021060.307 8089874.257 8203296.34 6270236.9
NP-001346 164431.335 162570.1347 12022706.32 13438821.03 12740093.86 9411321.333 10439453.28 12953867.49 10182161.72
NPYR 754287.7119 851572.5061 55793939.29 66482190.58 54551509.37 41766286.69 62758069.56 47876619.37 39293947.67
Nudifloramide 1681185.061 2102492.162 47549685.83 43519434.84 54654319.21 35308762.82 32495065.96 37068627.26 34118371.45
N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine 92729.2323 96228.62693 17016340.75 17017887.49 16874382.69 20516726.27 16339983.27 21987155.31 16802229.78
N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine (2) 73157.01155 72099.44285 4389560.973 4403067.678 4432444.8 4561219.841 2993698.328 4643353.3 4672044.045
N~2~-Acetyl-L-ornithine 91010.04158 124044.0633 183724974.9 167280044.6 227997991.9 171893105.5 127514002.9 199341161.1 141369230.9
"N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine" 104222.0684 107364.3727 10631866.54 7075318.874 8756003.769 16317072.03 7120078.173 6581941.353 4481624.949
O-phosphoethanolamine_unc 103460.5849 102684.8835 2188775.21 3295635.335 2583553.323 2477136.552 3364222.762 2927862.086 2712867.809
ornithine 585562.4789 581022.6013 29250753.73 29040426 31246004.96 34847569.91 46580957.17 41878339.02 26718728.1
ornithine (2) 2451739.909 2324663.337 11150395.82 9792337.712 10456816.73 12439990.32 14117778.47 13190603.75 8626316.26
Otonecine 716381.0478 706231.8163 5673088.323 5855210.027 5883245.409 6549232.953 8769678.499 8247519.541 6683937.234
OXOPROLINE/PYROGLUTAMATE 1055659.557 763303.6148 7364996.42 8830781.985 8498857.211 9758003.738 6948953.248 8690062.936 8964467.414
Oxynicotinamide 5963790.392 6112831.059 15383157.94 22928311.92 23864971.63 17851510.21 24054322.07 22423237.1 10579070.54
p-aminobenzoate 2404432.616 2594031.368 844067481.1 733007576.3 849181417.3 734778536.9 529903061 928160982.5 745277694.5
Palmitoyl sphingomyelin 89892.51857 94183.72219 8666547.746 83349037.14 58330589.24 13739564.65 19375419.7 10798954.91 42305223.13
Palustrine 656584.7375 61424.20409 148102712.1 181855112 173670478.6 188319191.8 116567660.1 130161375.6 141494702.6
Pantothenate 230353.8604 442736.7729 2072484707 2287347908 1983755100 1557819828 2138395766 1424971126 1206972593
Paracetamol 861805.2262 804511.0334 11607723.87 11031828.64 12612547.35 10253221.45 5614490.397 9247763.295 10710726.99
Paramethadione 1822937.683 1602405.734 17874742.54 22161565.29 22078998.92 16240534.18 15133203.28 17846616.2 19662824.04
PC 71231.238 76122.75818 12952038.86 217906489.5 125143313.4 31878477.78 49173557.99 20259868.88 106445229.4
pemoline 85724.70251 104570.0537 3627951.286 3323469.891 4000377.511 2407472.415 2242871.556 2379661.51 2564321.718
Pergolide 78105.16394 80954.19526 771283.1139 636916.8705 818055.8606 220805.3364 384858.335 435380.7961 194179.7971
phenylalanine 1913121.43 1774118.48 389291707.4 332510278.6 375658936.4 310181892.8 376493527.5 358835680.5 259897024.8
phosphocholine 281052.151 84146.03832 243507053.9 296437688.7 229878033.9 332590503.7 374457136.6 344917084.3 303677505.8
Phosphocreatine 68385.97844 68722.71727 3011883.958 5799043.672 4159844.948 5418159.902 4616500.084 5629615.765 5836302.093
Pipecolate 3398187.667 3323276.604 76203281.64 64890727.11 76841820.46 81393104.9 49554884.78 87830836.68 69765304.69
Piperidine 704544.4377 869261.2926 170705613.4 154565790.6 171147156.3 138048977.5 171139192.1 185856051.2 125052345.5
Piperidine (2) 1910497.972 2605197.621 105732307.7 111064874.4 116199407.9 94462084.08 96950649.56 108259715.3 81353626.01
Piracetam 2779961.582 3567120.515 262346239.1 225116378.7 220528709.8 233092472.4 148277899.7 260777395.2 223606368.3
Pirbuterol 9801766.335 10233516.37 43308266.6 50994422.37 48299616.76 42474665.43 37184232.02 46067033.56 41757273.04
Pirbuterol (2) 6121974.434 6650669.978 64361678.53 52997400.74 51878275.97 46224941.17 38900997.78 49295560.08 63146572.11
Plinabulin 76155.23537 79023.59549 447189.7724 424708.1277 463757.079 462822.4715 295831.8363 363202.1675 493709.6426
Portulacaxanthin I 125335.0661 130986.4636 6457630.274 5089845.641 4890688.776 4578565.719 2485791.758 4568976.158 4814096.428
Pregabalin 1515940.359 191226.9236 849103656.1 776945224 783731428.7 899913432.2 1116787771 904530626.7 1118948936
Pregabalin (2) 2432726.211 1464066.164 20515606.59 20003603.09 16497802.52 12446437.62 11466567.08 14338918.59 14696186.91
Pro-Hyp 157716.9475 230533.9577 253897678.7 257280161.2 270803055.6 197425526.8 185190452.8 205704173 261038819.5
Pro-Hyp (2) 226176.1749 216519.3642 87797674.16 105972425.4 126362757.3 118686434.3 84604392.71 116042980.9 111195161.4
Procaine 51113.44246 45241.76909 2909671.739 2922780.083 3049444.446 2857873.282 2386757.271 3077173.928 1426492.659
Proclavaminic acid 19249918.45 17552544.16 296925416.3 407193031.9 387877059.4 386956021.7 311679933.3 294945816.8 196137851
proline 3026030.527 2706346.189 1120098288 805803515.2 1102348943 950752310.2 1143025249 1173706011 568568791.6
Prolylglycine 1345032.278 1756825.833 36871149.84 41479169.94 49089242.13 42021489.25 32950475.19 41977765.77 38470573.18
Prolylleucine 1860568.068 1836209.011 27208944.63 35440080.01 33789738.14 34936317.93 28337743.81 36144913.83 37401598.36
Prolylleucine (2) 501815.0202 490785.7997 28086895.68 33832654.04 32625961.7 34116565.46 27724419.05 32533210.56 36913245
propionylcarnitine 271645.0913 166932.7421 52232973.38 46012496.08 34811437.55 48712671.19 87047492.91 63958168.61 42899115.8
pseudouridine 101524.7166 100543.4357 8349051.487 10472760.7 9657883.482 10035979.29 6220511.155 9024207.409 8725216.114
Pyrazinoic acid 76579.21554 398721.8213 3074186.665 3559031.427 3708221.244 4280282.666 3477239.523 3572517.843 2336734.195
Pyridoxal 1046926.943 1013107.627 50181199.8 44249492.51 56414495.65 61721582.48 35027446.08 64466735.75 50839377.68
Pyridoxal (2) 1639156.866 1288417.962 6817048.373 13458195.61 14455016.04 28232168.39 6478119.413 16833377.19 19547409.63
PYRIDOXAMINE 929414.6074 1007172.646 2634704.919 3869389.195 3850589.699 2459537.918 6670859.301 5711679.044 1581115.265
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine 105963.2396 111240.6189 308803950.3 403859878.5 484229588.6 242936370.4 256011240.9 448844313 350475116
S-Adenosyl-L-methionine 150005.2533 148307.342 63579611.43 75925224.98 67528572.92 67752247.05 57883768.57 72728794.59 61338188.34
Sakuranin 80932.59493 99103.58005 1651553.919 2743062.951 1935178.027 1441888.913 1652218.713 1377529.264 1399785.749
Secnidazole 94979.47203 95801.82679 4184731.884 3681589.22 2934264.389 4132116.77 1947009.604 3391160.133 3302995.883
serine 538307.9723 1027975.035 31387262.95 29637308.14 37554429.64 31914796.26 34668428.68 36928270.31 22654427.95
serine (2) 1190492.425 149114.5854 19791579.45 19394443.45 19931728.89 19087224.9 15578478.02 19704457.17 16546373.92
SJ6300000 587019.006 1150702.502 1495983.146 8238163.812 8315279.372 2247364.018 13912661.45 9127981.252 1010334.403
ST2975000 209146.0547 226464.3822 6071983.857 6434432.343 5528230.178 5521619.229 3976504.73 5201648.536 6128752.716
Stachydrine 1853180.127 1704603.332 9556525.844 15246793.4 13199568.31 8039645.473 8313418.128 10187410.5 7921094.396
streptidine 76565.56873 78291.57308 93922344.62 87435979.25 103230127.9 92320232.62 60315819.92 107356431.5 75059875.03
taurine 98123.85491 215179.8897 97806862.38 89403730.78 104190139.1 81962697.27 122928746.7 93263203.85 51809443.63
Thiamine 163351.3338 171333.0649 86500151.48 82671893.52 95777648.37 72893294.54 68056860.44 86297698.47 71321271.89
threonine 8630254.329 8196199.19 388176260.3 468997935.1 632407814.2 376576682.6 337610526.4 378528716.2 222246124.3
THTC 94611.96474 96237.57987 66351809.33 59193228.07 60904303.38 62863223.22 55286315.15 66537494.03 54337586.81
Thymine 9307818.777 15288192.94 74098196.91 77366481.47 76629600.62 126445966 59380399.63 63095958.5 58669140.93
Thymine (2) 1216327.762 1644040.659 7235784.216 6424629.501 6278756.243 8758937.183 7455059.725 8467343.769 6195284.743
Tilarginine 155406.4271 151604.741 91885243.47 83569464.47 99269191.12 82490702.72 85254515.64 107798438.5 63407054.96
Tilarginine (2) 165785.3786 92713.73291 15617332.56 14339695.72 17038106.55 12595527.13 14604589.15 16519603.7 10661250.81
trans-3-Indoleacrylic acid 154684.1877 109836.7769 351654053.4 319390833.4 351440237.5 402480526.8 266964410.3 338470184.5 282801698.2
TRANS-4-HYDROXY-L-PROLINE 63395.31694 61789.7106 4367282.614 4711518.608 5660663.334 4115626.92 5059084.293 5150528.852 2762318.475
Trigonelline 1058091.674 1127009.921 13903215.57 13629990.91 13107571.57 11566973.13 8669055.642 12742905.21 10946876.4
trimethadione 1303762.414 1569009.79 10462211.02 11579648.33 12651247.52 15218243.88 10407820.78 13959889.67 11955288.87
tryptophan 153764.4851 109183.7227 159481822.1 145485354.7 157795052.4 180992093.3 121974470.7 154662255.7 131618765.2
tyrosine 153378.021 498607.2905 149003536.8 122093432.1 139702622.9 108357039.4 147729236.3 138871095.9 96796341.25
Uncinatone 136303.6462 155975.5984 5413969.596 3981252.628 5076294.727 4335948.848 5016092.411 5311557.357 3158806.769
valine 161393642.1 159026430.9 637484736.6 500757192 529262022.4 504428779.3 548521624.6 532279098.6 445418428.8
Veronal 2759740.33 7135293.105 201878454.4 311575902.1 327310344.2 156572232.6 291157540.5 275468349 114183577.7
Veronal (2) 3815459.68 5323842.874 63810895.1 71201088.13 74553167.95 67496940.68 89248782 97095770.68 32897208.62
vinylglycine 5068996.145 6042130.238 93133648.8 114283905.8 151634801.8 82436977.21 72867731.15 91775810.1 54906290.28
vinylglycine (2) 16537953.71 2444416.216 30174826.96 39272111.04 53601946.01 40299669.98 41272977.75 39621833.56 28784561.91
Vorinostat 71580.169 70923.9434 2277606.922 2796855.661 2948446.088 1943526.806 2063780.298 2565332.771 1333290.694
YR0513000 206888.9733 226013.0965 7768151.877 8479865.342 8356681.763 9143912.35 7335357.911 7890820.852 5477196.485
YV8195000 214193.6135 434932.4818 74695544.52 68388008.01 88177042.21 65963530.01 81486797.2 86058420.51 50859521.25
Zalcitabine 117863.0941 123667.0033 1104301.706 3138685.705 1680589.889 1806762.51 754722.4086 2325803.726 2708403.07
Zuclopenthixol acetate 66233.6804 79912.46834 1137995.571 1570634.367 1796083.153 1100373.431 788658.4335 1062658.304 863252.9686
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Tags
C6 H10 N2 O
C3 H2 O7 P2
C7 H10 N2 O5
C7 H11 N7 O3 D
C7 H12 N2 O2
C3 H8 N2 O6 P2 S2
C4 H2 N2 O11 P2
C6 H2 O9 S
C3 H5 P S
C7 H12 N2 O2 (2)
C5 H8 O6 P2
C H N2 O4 P S
C7 H8 N2 O4
C10 H N2 O7 P
C4 H13 N4 O2 P
C6 H2 N6 O7 P2
C7 H O15 P
C9 H7 O10 P3 S
C6 H5 N2 O12 P3 S
C8 H11 O9 P3 S
C3 H6 O16 P2 S2
C3 H3 N6 P S
C3 H N6 O7 P3 S
C6 H9 N2 O6 P S
C12 H22 N3 O9 P
C4 H2 N2 O15 P2
C12 H22 N8 O2 S
C2 H6 N2 O7 P2 S2
C5 H4 N4 O16 P2
C7 H12 N2 O5
C4 H9 N3 O5 S
C9 H18 N2 O10 S
C6 H7 N4 O11 P S
C4 H5 N O
C4 H N8 O11 P3 S
C51 H75 N7 O3 C
C9 H5 N10 O5 P3 S
C4 H3 N4 O13 P S
C8 H14 N6 O2
C2 H2 N8 O
C11 H7 Cl N8
C15 H36 N4 O10 P2
C6 H3 N8 O12 P3 S
C7 H6 N4 O17 P2
C5 H N4 O18 P3 S
C4 H2 N2 O
C7 H8 N2 O
C3 H4 N6 O16 P2 S2
C6 H7 N O5
C14 H18 N2 O6
C14 H20 N2 O5
C6 H5 N2 O16 P3 S
C6 H4 Cl N6 O7 P3 S2
C8 H17 N4 P3
C3 H3 N2 O5 P S
C4 H9 O15 P3 S3
C5 H10 N6 O15 P2 S2
C6 H16 N O6 P S
C3 H2 N8
C13 H23 N3 O8
C5 H N8 O17 P3 S
C12 H23 N3 O5
C10 H18 N4 O6 S2
C7 H9 N6 O7 P3 S
C8 H17 N7 O3 S2
C4 H6 N6 O5
C7 H7 N4 O17 P3 S
C37 H81 N9 O2 P2
C9 H20 N2 O3
C6 H5 Cl N5 O P
C37 H52 N3 O7 P
C7 H19 N4 O9 P
C6 H7 N3
C17 H22 N2 O7
C12 H21 P S
C33 H59 N O15
C9 H2 O4
C9 H15 N3 O6
C8 H10 N4 O17 P2
C8 H15 N3 O3
C9 H14 N2 O5
C7 H10 N2 O2
C10 H4 N8 O17 S
C8 H26 Br N9 P2
C4 H15 N2 O17 P3
C17 H3 N2 O18 P S
C10 H15 N3 O S2
C8 H17 N3 O3
C11 H3 Cl N8 O2
C8 H6 N10 O S
C37 H82 N9 O8 P
C8 H17 Br N7 O P
C11 H7 O17 P3 S2
C8 H14 N2 O3
C8 H14 N2 O6
C7 H15 N2 P S
C12 H12 N6 O2
C6 H17 N7 O6 P2
C9 H19 N3 O2
C14 H27 N O8 S
C10 H28 N5 O4 P S2
C17 H31 N3 O3
C18 H27 N O10 S
C11 H23 N2 O10 P
C6 H5 N6 O11 P3 S
C59 H64 N2 O3 P2 S
C8 H17 Cl N O P S2
C15 H16 N8 O S
C9 H5 Cl N10
C10 H16 Cl N2 O8 P
C13 H23 N3 O2
C5 H10 O18 P2 S2
C13 H25 N3 O4
C14 H33 N3 O6 S
C12 H17 N5 O5
C11 H24 Br N3 O3
C13 H36 Br N9 O6
C10 H30 N7 O P
C14 H23 P S
C9 H17 N O7 S
C22 H45 N O2
C9 H5 Cl2 N2 O16 P3 S
C8 H17 N5 O3
C8 H15 N O6 S
C18 H24 Br N10 O P
C12 H19 P S
C7 H11 N O6 S
C12 H18 N2 O8
C12 H25 N3 O4
C9 H24 Cl3 N7 O3 P2
C8 H11 N O5
C12 H23 N O5
C14 H24 N2 O3
C6 H22 N7 O5 P
C14 H4 N10 O15 P2 S
C7 H8 Cl N6 O P
C11 H15 N O10
C12 H21 O P S
C11 H17 N7 O
C2 H8 N3 O2 P
C15 H6 N10 O14 P2 S
C7 H16 N2 O3
C7 H17 O7 P3
C6 H20 N7 O10 P3
C9 H21 N O4 P2
C26 H54 N2 O4
C21 H20 Cl O2 P S
C8 H11 N O5 (2)
C12 H25 O P3
C11 H19 N3 O4
C11 H21 N3 O3
C10 H16 N2 O2 S2
C16 H19 N O10
C4 H8 N4 O2 S
C H3 O2 P S2
C32 H54 N3 O5 P3
C9 H14 N2 O7
C14 H28 O13
C6 H6 N2
C4 H12 N9 O2 P
C10 H20 N2 O3
C17 H33 N P2
C7 H7 Cl N5 O2 P
C6 H9 N O4 S
C17 H37 N3 O2
C36 H73 N2 O13 P
C6 H9 N O7
C6 H12 N4 O
C34 H65 N O2
C7 H18 Br N4 O P
C7 H9 Cl N5 O P
C7 H19 N10 O2 P
C5 H13 N7 O5 S
C17 H30 N3 O P S
C4 H13 N4 O2 P (2)
C5 H2 N8 O14 P2
C16 H31 O11 P
C17 H32 N4 O4
C3 H2 N2 O3 P2 S2
C5 H16 Br N9 O5
C8 H19 Br N8 O
C19 H29 N10 P S
C7 H10 N2 O2 (2)
C22 H40 N2 O4
C4 H10 Cl N9
C26 H30 O S2
C8 H12 N2 O5 S
C7 H15 N S2
C8 H17 Cl N4 O4 S
C15 H27 N O2
C8 H20 N4 O6 P2
C10 H22 O8
C11 H27 Br N8 O S
C6 H15 Cl N4 O P2
C11 H16 Br P
C5 H14 N9 O P
C11 H17 O P S
C5 H16 N5 O3 P
C8 H20 N9 O P
C8 H18 N2 O3
C7 H17 O13 P
C8 H12 N2 O6
C11 H21 O P3
C8 H11 N O5 (3)
C7 H16 Cl N O12
C7 H20 Br N9 O6
C6 H21 Cl3 N10 O10
C26 H32 N5 P3
C4 H5 N7 O S
C8 H19 P3
C23 H45 N5 O7
C16 H32 N2 O4 S
C9 H11 N O6 S
C24 H9 N4 O17 P3 S
C18 H32 N2 O3
C7 H20 Br Cl N10 S
C6 H10 Cl N4 O P
C16 H14 N O2 P S
C17 H31 N2 O10 P
C6 H16 N9 O4 P
C16 H33 P S2
C22 H43 N3 O3
C14 H28 N O2 P3
C10 H19 N3 O5
C11 H21 N S2
C8 H13 Cl2 N O6
C4 H15 N3 O3 P2
C6 H21 N9 O S
C13 H33 N7 O S2
C12 H25 N3 O3
C17 H27 N P2
C17 H24 N2 O2 P2
C6 H15 Cl N10 O12
C8 H11 N2 O2 P
C15 H32 N2 O12
C32 H68 N6 P2
C6 H5 N O6
C46 H80 N5 P3
C6 H17 N10 O2 P
C16 H30 N8 O10 S2
C4 H16 N7 O3 P
C9 H9 Cl N5 O3 P
C24 H29 N7 O
C23 H42 N O6 P
C14 H30 Br N3 O3
C13 H20 N2 O4
C14 H19 P S
C7 H7 Cl N8 O4 S
C5 H7 Cl N3 O4 P
C17 H41 N9 O6 S
C27 H57 N3 S2
C2 H7 Cl N2 P2
C13 H20 O8
C36 H51 N2 P3 S
C18 H25 N7 O
C14 H28 N2 S3
C9 H20 N8 O5 S
C6 H16 Br N3 O6
C8 H17 N3 O3 (2)
C20 H42 N7 P
C13 H26 O S2
C7 H18 N2 O8 P2
C8 H15 N3
C6 H18 N2 O4 P2
C18 H33 N O4
C12 H19 N2 O P S
C12 H21 P3
C24 H27 O4 P
C8 H19 Cl N2 O3
C12 H28 O6 P2 S2
C16 H31 N O S2
C7 H12 N2 O5 (2)
C6 H20 N7 O6 P
C8 H13 Br O4
C7 H7 N2 O P
C6 H14 Cl N9 O3 E
C7 H20 N7 O7 P
C13 H6 O6
C15 H35 N10 O3 P S2
C12 H34 N8 O12 S
C19 H33 O6 P3
C8 H22 Br N9 O P2
C2 H8 N7 O3 P
C18 H36 N O6 P
C22 H44 N O9 P
C16 H30 N2 O3
C19 H15 N5
C22 H39 N S2
C13 H22 N2 O10
C5 H4 Cl N9 S2
C7 H16 N2 O4 P2
C5 H20 N10 P2 S E
C6 H19 N10 P
C4 H6 N6 O7
C5 H13 N O5 P2
C10 H13 Cl2 N7 O
C20 H28 Cl N3
C5 H8 N4 O2 P2
C11 H12 Cl O4 P
C17 H33 N2 O P3
C10 H21 N3 O6
C7 H18 N2 O4 P2
C7 H15 N5 O3
C7 H19 N10 O3 P
C5 H N10 O10 P
C3 H N2 O10 P3 S2
C7 H16 N2 O4 P2 (2)
C19 H41 N3 O3
C7 H21 Cl N9 P3 S
C7 H13 N7 O2 P2
C27 H32 O14 S
C H3 O12 P3
C11 H6 Cl N7 O3
C11 H15 N O9
C5 H19 N6 O10 P3
C15 H24 Br O2 P
C13 H15 Cl N O4 P
C11 H6 Br N9 O2
C10 H16 Cl N2 O9 P
C5 H15 Cl N10 O3 P2
C25 H54 N9 O3 P S
C8 H25 Cl N6 P2
C6 H17 N6 O3 P
C3 H9 Cl N10
C22 H25 N O6 P2
C20 H37 N O5
C9 H24 Br N6 P3
C5 H15 N O4 P2
C6 H21 Cl N6 P2
C5 H11 N10 O3 P
C9 H9 Cl N5 O3 P (2)
C21 H9 N3 O
C7 H15 N6 O3 P
C H3 N7 O
C6 H16 Br N3 O P2
C3 H3 N8 O10 P S2
C7 H23 Cl N10 O8 P2
C4 H13 Br N10 P2
C6 H Cl N6 O4 P2
C5 H20 Cl N10 O2 P S
C4 H11 N10 O2 P
C4 H14 Br N7 O3
C36 H75 N O16
C2 H6 N9 P
C6 H N8 O4 P3
C13 H8 N2 S2
C5 H14 N9 O3 P
C8 H13 Cl N5 O P
C6 H17 N10 P
C3 H8 Cl2 N4 O12
C7 H8 Cl N4 O2 P
C7 H13 O8 P3
C3 H2 N2 O6
C3 H4 N10 O3 P2
C25 H13 O P S
C2 H6 Br N8 O6 P
(+)-gamma-Hydroxy-L-homoarginine
(-)-L-Carnitine
(.+/-.)-1-Amino-2-propanol F
(2-butyl-1H-imidazol-4-yl)methanol D;F
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate C;F
(2S)-2-Amino-8-hydroxyoctanoic acid
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol"
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" C;F
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2)" F
"(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (RT = 2.169)" C;F
"(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one"
"(6R)-L-erythro-6,7-dihydrobiopterin"
"1,4-Dihydro-4-imino-1-Î_-D-ribofuranosyl-3-pyridinecarboxylic acid"
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine"
1-(sn-glycero-3-phospho)-1D-myo-inositol F
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine F
1-carbapenem-3-carboxylic acid C;D;F
1-METHYLADENOSINE A;C;D;F
1-Methylguanine C;F
1-Methylhistidine D
1-Piperideine
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion F
1-Vinyl-2-pyrrolidone
1H-Imidazole-4-carboxylic acid D
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" F
"2,6-Dimethylpyrazine" D
2-Acetamido-2-deoxy-D-gluconolactone
2-Amino-4-methylpyrimidine D
2-Amino-4-methylpyrimidine (2) D
2-formylphenylformamide C;F
2-Hydroxycinnamic acid C;F
2-Methoxy-4-[(1E)-3-oxo-1-propen-1-yl]phenyl beta-D-glucopyranoside
2-naphthyl beta-D-glucoside
240I539PWQ
"3,4-Diaminopyridine"
"3,6,8-Trimethylallantoin"
3-(1H-Imidazol-1-yl)-2-oxopropanoic acid
3-Buten-1-amine C;F
"3-Hydroxy-2,4,5-pyridinetrimethanol"
3-Hydroxylidocaine
3-METHYL-L-HISTIDINE A;F
3-Methylinosine C;F
3-O-feruloyl-D-quinic acid
3-ureidopropionate A
3740
"4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde"
4-(Methylthio)-2-oxobutyric acid C;F
4-guanidinobutanal C;F
4-GUANIDINOBUTANOATE A;B;D
4-Hydroxybenzaldehyde C;D;F
4-Hydroxyphenylacetylglycine F
4-Indolecarbaldehyde D
4-Methyleneglutamine C;F
"5,6-Dihydrothymidine"
"5,6-Dihydrothymidine (2)"
"5-(3-Buten-1-ynyl)-2,2â€_-bithienyl"
5-Acetamidopentanoic acid C;F
5-guanidino-2-oxopentanoic acid
5-guanidino-3-methyl-2-oxopentanoic acid
5-Hydantoinpropionic acid
5-Hydroxyindole-3-acetic acid D
5-Hydroxytryptophol
5-Methylcytidine C;F
5-METHYLCYTOSINE F
5-METHYLCYTOSINE (2) A;F
"6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" C;D;F
6-Methyladenine
6-methyltetrahydropterin F
7-Methylguanosine C;D;F
Acetylarginine C;D;F
acetylcarnitine A;B;C;D;F
Acetylcarnitine (2)
acetylglutamine B;C
adenosine_unc A
adrenaline
afegostat C;F
ALA-GLU
ALA-GLU (2) F
Ala-Leu F
Ala-Leu (2)
alanine A;B;C;D;F
alpha-Ketoglutaric acid
AMP A
AMPA
anserine_unc A;E
apronalide
arginine A;B;C;D;F
argininosuccinate A;F
argininosuccinate (2) F
Aspartame F
Asperuloside tetraacetate
azatepa
bendiocarb
Benzoxazolone F
beta-D-Fructofuranosyl 4-O-isobutyryl-alpha-D-glucopyranoside
betaine A;B;D;F
Binodenoson
biotin C;D
Butyrylcarnitine A;B;C;F
C5 Carnitines A;B;F
Calystegin B2
carglumic acid
carisoprodol
carnitine A;B;C;D;F
Ceramide (d18:1/16:0) F
choline B;D
citrulline A;B;C;D;F
Clavamycin E C;F
coformycin F
Coumarin C;F
Coumarone F
creatine A;B;C;D;F
Creatine (2)
creatinine A;B;F
Creatinine (2)
Creatinine degenerate F
cyclofenil
Cysteine-glutathione disulfide F
cystine A;F
cytidine A;B;C;D;F
Cytidine diphosphate
cytosine A;C;D;F
Cytosine degenerate (RT = 4.142) C;D;F
CYTOSINE degenerate (RT = 5.171) B;C;D;F
CYTOSINE degenerate (RT = 5.171) (2) A;C;D;F
D-(+)-Pipecolinic acid F
D-(+)-Pipecolinic acid (2) D
D-(+)-Pipecolinic acid (tail) C;D;F
D-(+)-Pipecolinic acid (tail) (2) F
D-(+)-Proline C;D;F
D-(+)-Proline (2) C;D;F
D-(+)-Proline (3) C
D-(+)-Pyroglutamic Acid C;D;F
D-(+)-Pyroglutamic Acid (2) C;D;F
D-(+)-Pyroglutamic Acid (3) D
D-PANTOTHENIC ACID
dCytidine A;B;C;F
Dehydrocycloguanandin F
Dehydroglycine F
delta-guanidinovaleric acid C;F
delta-guanidinovaleric acid (2)
DEOXYCARNITINE A;C;D;F
DEOXYCARNITINE (2) F
DIBOA-glucoside E
dihydroxyphenylalanine F
dimethylformamide C;F
dimethylglicine A;B;C;D;F
"DL-2,6-Diaminopimelic acid" F
DL-Glutamine
DL-Lysine F
DL-Stachydrine D;F
DL-Stachydrine (2)
DMPC
Ectoine
Enobosarm
entecavir
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) F
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) F
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) (2) F
Ethanal tetramer
Fasoracetam
Formiminoglutamic Acid C;F
Fructoselysine F
fructosylglycine
g-Butyrobetaine
gamma-Glu-gln F
gamma-glutamyltyramine F
Glu-Glu
glutamate A;B;D
glutamine A;B;C;D;F
glutamine (2) A;B;C;D;F
GLUTAMINE (3) B;C;D
Gly-l-pro
Gly-l-pro (2)
Glycerol 3-phosphate
Glycerophosphocholine A;B;C;F
GNK F
Golotimod
GSH A;F
guanidinoacetate A
GUANIDINOSUCCINATE A
guanine A;B;C;D;F
Guanine (2)
guanosine A
Guvacoline
H-Met(O)-OH
HC blue 2 C;F
HC blue 2 (2) F
hercynine (RT = 8.876) C;F
histidine B;D
histidine (tail) A;B;C;D;F
histidine (tail) (2) B;C;D;F
histidine (tail) (3) A;B;C;D;F
Homo-L-arginine C;F
homocitrulline A;F
homocitrulline (2) A;C;F
Hopantenic acid
hydroxyacetone phosphate
hypoxanthine A;B;C;D;F
hypoxanthine (2) B;C;D
Hypoxanthine (3) D
Imazapyr
Imidazol-4-one-5-propionic acid
Imidazoleacetic acid riboside C;F
Indole
Indole (2)
inosine A;B;C;D;F
Isocarboxazid
kynurenine A;B;C;D;F
L(-)-Pipecolinic acid C;D;F
L-(+)-ERGOTHIONEINE
L-(-)-methionine
L-Alanyl-L-glutamine F
L-allysine F
L-Dencichin
L-dihydroanticapsin
L-Ethionine
L-Glutamic acid D
L-Glutamyl-L-alanine B
L-Lysine lactam C;F
L-Prolinamide C;F
lentiginosine F
lepidine
leucine A;C;D;F
leucine (2) A;C;D;F
lysine A;B;C;D;F
Maleamic acid
mebutamate
mebutamate (2)
meprobamate F
metharbital
methionine A;B;C;D;F
Methionine sulfoxide A;B;C;D;F
Methylimidazoleacetic acid D
Methylimidazoleacetic acid (2) D
metioprim
MFCD00036904 C;F
MFCD00127891 F
MFCD00127891 (2)
MFCD00135289 C;F
MFCD00468051
MFCD01318772
Mimosine (RT = 2.163) C;F
Muscimol
MW_102.04705@RT_4.869 F
MW_103.04568@RT_6.284 F
MW_112.06380@RT_9.852 F
MW_119.07362@RT_4.865 F
MW_143.10600@RT_15.220 F
MW_153.12677@RT_8.891 F
MW_157.08528@RT_14.670 C;F
MW_168.12646@RT_2.542 C;F
MW_170.03291@RT_2.283 F
MW_174.13701@RT_11.699 C;F
MW_182.06938@RT_2.194 F
MW_182.10569@RT_2.096 F
MW_182.10569@RT_2.096 (2) F
MW_183.06618@RT_1.740 F
MW_184.04857@RT_2.279 C;F
MW_190.13186@RT_12.889 F
MW_192.14765@RT_5.742 C;F
MW_196.09328@RT_14.706 F
MW_201.11156@RT_6.917 F
MW_202.04554@RT_10.888 F
MW_202.04557@RT_8.570 F
MW_202.04557@RT_8.570 (2) F
MW_203.12715@RT_9.480 F
MW_204.06103@RT_8.342 F
MW_216.06114@RT_6.638 F
MW_216.09981@RT_1.970 F
MW_218.16307@RT_5.460 C;F
MW_219.03745@RT_3.495 F
MW_220.14238@RT_11.770 F
MW_225.07499@RT_4.711 C;F
MW_230.09040@RT_10.434 F
MW_230.09040@RT_10.434 (2) F
MW_230.13792@RT_8.627 F
MW_234.08527@RT_10.478 F
MW_234.15798@RT_5.951 C;F
MW_242.09030@RT_10.631 F
MW_242.09030@RT_10.631 (2) F
MW_245.17390@RT_13.879 C;F
MW_248.10026@RT_9.781 F
MW_248.13723@RT_10.001 F
MW_249.03070@RT_13.154 F
MW_249.03075@RT_12.337 F
MW_256.06953@RT_2.166 F
MW_259.16439@RT_13.838 F
MW_260.13721@RT_6.892 F
MW_265.11615@RT_9.534 F
MW_271.15306@RT_2.161 F
MW_275.13687@RT_8.237 F
MW_285.09603@RT_3.493 F
MW_286.22559@RT_2.193 F
MW_289.12743@RT_7.045 F
MW_297.04530@RT_10.230 F
MW_297.18000@RT_12.509 F
MW_299.11162@RT_2.516 F
MW_301.09086@RT_2.411 C;F
MW_303.02804@RT_3.176 F
MW_303.15422@RT_11.640 C;F
MW_303.17938@RT_10.309 F
MW_308.15827@RT_12.481 F
MW_308.15833@RT_10.378 F
MW_309.10593@RT_8.703 F
MW_317.19505@RT_10.542 F
MW_323.22076@RT_1.977 F
MW_329.32921@RT_1.922 F
MW_331.18574@RT_9.885 F
MW_357.19331@RT_14.070 C;F
MW_364.09817@RT_10.112 F
MW_368.24245@RT_12.683 F
MW_375.25184@RT_1.754 C;F
MW_385.19947@RT_14.267 F
MW_392.27853@RT_1.761 C;F
MW_394.13506@RT_6.603 F
MW_398.24318@RT_1.731 F
MW_412.13438@RT_6.720 F
MW_420.30988@RT_1.761 C;F
MW_421.21755@RT_10.392 F
MW_436.30465@RT_1.782 F
MW_448.34116@RT_1.759 C;F
MW_454.18162@RT_5.214 F
MW_464.33640@RT_1.775 F
MW_467.30117@RT_1.989 F
MW_471.33263@RT_1.728 F
MW_486.17144@RT_6.476 D;F
MW_486.20679@RT_13.608 F
MW_511.32788@RT_2.070 F
MW_519.33305@RT_1.876 F
MW_523.36435@RT_1.856 F
MW_543.33299@RT_1.865 F
MW_563.35169@RT_1.982 F
MW_626.52723@RT_1.655 F
MW_651.40414@RT_1.940 E;F
MW_699.56717@RT_1.684 F
MW_705.53067@RT_1.745 F
MW_717.56733@RT_1.756 F
MW_719.54518@RT_1.763 F
MW_729.53081@RT_1.720 F
MW_743.58398@RT_1.731 F
MW_747.51930@RT_1.683 F
MW_750.50849@RT_1.757 F
MW_787.60672@RT_1.749 F
MW_789.56719@RT_1.711 F
MW_805.56206@RT_1.712 C;F
MW_810.65729@RT_1.787 F
MW_83.03722@RT_9.319 C;F
MW_83.03722@RT_9.319 (2) C;F
MW_868.36550@RT_1.661 F
MW_875.55220@RT_1.665 F
MW_884.36037@RT_1.656 F
MW_886.55741@RT_1.648 F
MW_901.38723@RT_1.656 F
MW_903.58360@RT_1.653 F
MW_913.42392@RT_1.648 F
MW_929.41891@RT_1.646 C;F
MW_941.45525@RT_1.636 F
MW_957.44974@RT_1.636 F
N(2)-succinyl-L-glutamic acid
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid"
"N,4-Dinitroso-N-methylaniline" F
"N,N,N-TRIMETHYLLYSINE" A;B;C;D;F
"N,N-DIMETHYLARGININE (RT = 11.881)" A;B;C;D;F
"N,N-dimethylarginine (RT = 13.597)" F
N-[(15Z)-tetracosenoyl]sphing-4-enine-1-phosphocholine
N-Acetyl-1-aspartylglutamic acid D
N-Acetyl-D-quinovosamine
N-Acetyl-L-aspartic acid
N-Acetyl-L-histidine
N-Acetyl-L-histidine (2)
N-ACETYLGALACTOSAMINE A
N-ACETYLGALACTOSAMINE (2) A
N-Acetylglucosaminitol
N-acetylglutamate A
N-Acetylleucylleucine
N-acetyllysine A;C;D;F
N-Benzylformamide C;D;F
N-Methylhexanamide
N-NITROSOMETHYLVINYLAMINE F
N-Propanoylimidazole
N.pi.-Methyl-L-histidine
N6-acetyl-N6-hydroxy-L-lysine
N6-METHYLLYSINE F
N6-METHYLLYSINE (2) F
neuraminic acid
niacinamide A;B;C;D;F
nitrilotriacetic acid
nitrilotriacetic acid (2)
Nitrosoguvacoline F
Nitrosoguvacoline (RT = 2.722) C;D;F
Nopaline
NP-001346 F
NPYR C;F
Nudifloramide C;F
N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine
N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine (2) F
N~2~-Acetyl-L-ornithine C;F
"N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine"
O-phosphoethanolamine_unc A
ornithine A;B;C;D;F
ornithine (2) A;B;C;D;F
Otonecine
OXOPROLINE/PYROGLUTAMATE C;F
Oxynicotinamide F
p-aminobenzoate A;C;D;F
Palmitoyl sphingomyelin C;D;F
Palustrine C;F
Pantothenate A;B;F
Paracetamol
Paramethadione
PC C;F
pemoline
Pergolide E;F
phenylalanine A;B;C;D;F
phosphocholine A;F
Phosphocreatine
Pipecolate A;B;C;D;F
Piperidine C;F
Piperidine (2) C;F
Piracetam C;F
Pirbuterol C;F
Pirbuterol (2)
Plinabulin
Portulacaxanthin I F
Pregabalin C;F
Pregabalin (2)
Pro-Hyp C;F
Pro-Hyp (2) C;F
Procaine
Proclavaminic acid
proline A;B;D;F
Prolylglycine F
Prolylleucine C;D;F
Prolylleucine (2) D
propionylcarnitine A;B;C;D;F
pseudouridine A;C;F
Pyrazinoic acid
Pyridoxal A;B;C;D;F
Pyridoxal (2)
PYRIDOXAMINE C;F
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine
S-Adenosyl-L-methionine A;D;F
Sakuranin
Secnidazole
serine A;B;C;D;F
serine (2) A;B;F
SJ6300000 F
ST2975000 F
Stachydrine
streptidine C;F
taurine A;B;C;D;F
Thiamine D
threonine A;B;C;D;F
THTC C;F
Thymine F
Thymine (2)
Tilarginine F
Tilarginine (2) F
trans-3-Indoleacrylic acid C;D;F
TRANS-4-HYDROXY-L-PROLINE A
Trigonelline D
trimethadione
tryptophan A;B;D;F
tyrosine A;B;D;F
Uncinatone
valine A;B;C;D;F
Veronal C;F
Veronal (2)
vinylglycine C;F
vinylglycine (2)
Vorinostat F
YR0513000
YV8195000 C;F
Zalcitabine
Zuclopenthixol acetate
METABOLITES_END
#END