#METABOLOMICS WORKBENCH boryana_ptrva_20240116_221051 DATATRACK_ID:4582 STUDY_ID:ST003086 ANALYSIS_ID:AN005046 PROJECT_ID:PR001918
VERSION 1
CREATED_ON February 16, 2024, 11:24 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 8)
ST:STUDY_SUMMARY Untargeted MS analysis of maternal liver, CSF, serum, and embryonic CSF and
ST:STUDY_SUMMARY liver, with saline and PolyI:C administrated to mother. Metabolome changes in
ST:STUDY_SUMMARY embryonic CSF 3 hours prior to PolyI:C injection in mother. Metabolome changes
ST:STUDY_SUMMARY in embryonic CSF, maternal and embryonic liver 48 hours following PolyI:C
ST:STUDY_SUMMARY injection in 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 | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP994; Sample source information=mock 1 (mock tube)
SUBJECT_SAMPLE_FACTORS - 2 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP995; Sample source information=mock 2 (mock tube)
SUBJECT_SAMPLE_FACTORS - 3 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP996; Sample source information=mock 3 (mock tube)
SUBJECT_SAMPLE_FACTORS - 4 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP997; Sample source information=mock 5 (mock tube)
SUBJECT_SAMPLE_FACTORS - 5 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP998; Sample source information=mock 6 (mock tube)
SUBJECT_SAMPLE_FACTORS - 6 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP999; Sample source information=mock 7 (mock tube)
SUBJECT_SAMPLE_FACTORS - 7 Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP987; Sample source information=embryonic CSF3
SUBJECT_SAMPLE_FACTORS - 8 Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP989; Sample source information=embryonic CSF5
SUBJECT_SAMPLE_FACTORS - 9 Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP991; Sample source information=embryonic CSF7
SUBJECT_SAMPLE_FACTORS - 10 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP986; Sample source information=embryonic CSF2
SUBJECT_SAMPLE_FACTORS - 11 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP988; Sample source information=embryonic CSF4
SUBJECT_SAMPLE_FACTORS - 12 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP990; Sample source information=embryonic CSF6
SUBJECT_SAMPLE_FACTORS - 13 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP992; Sample source information=embryonic CSF8
SUBJECT_SAMPLE_FACTORS - 14 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP993; Sample source information=embryonic CSF10
#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 CSF, Liver, serum
#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
#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 BCH_Kanarek_Lab_protocol.pdf for metabolite metadata "Tags"
MS:MS_COMMENTS key and explanation
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS a.u.
MS_METABOLITE_DATA_START
Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14
Factors Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs
_-L-Glutamyl-L-glutamic acid 208934.5067 217588.1957 195070.3729 281705.3403 283427.4391 213708.8664 15754307.95 25609226.74 18494012.58 21178195.76 13800204.29 11889157.92 14712613.31 26310628.73
YV8195000 3505103.182 2575451.804 1645227.795 2466123.407 2047820.02 2305737.137 238934967.6 359211418.8 331348972.5 339712824.7 277763914.7 332070412 363782552.4 282625902.7
vinylglycine 8673986.356 13871447.48 16796497.68 14413289.53 15576013.31 14493811.43 303273750.1 349090636.7 305306640.8 277583016.1 497280642.7 359820809.4 278602011.3 355976373
Veronal 653243835.6 727031960.1 1217152962 478431914.9 1028603446 635785356.3 2216213001 2224300575 1827759075 2303718410 2633351006 4103168923 2338805933 11152211757
Veronal (2) 17697435.65 30963519.23 17167857.03 39280487.42 15667264.57 11179419.32 41652310.54 209437790.8 113360689.1 103668330.9 251930319.9 513296399.6 310745887.4 1598543964
Veronal (3) 17835226.6 25748678.31 15558148.39 29381682.62 17155493.77 10994597.56 24284744.69 207449698.9 134948745.4 60520384.55 216543931.7 445674290.2 274766314.5 489235885.3
valine 131091087.7 192868072.3 208940447.1 189492108.5 199159538.7 207320293.1 4026388059 4582943679 4440821501 4596527382 4267811806 5358754126 4931630471 5890022891
UROCANATE 4638030.222 9378152.275 5390433.598 7547553.018 4982690.512 7950944.25 18243324.27 19674815.39 25591951.66 50679938.52 161746828.3 44600315.9 65170142.63 216353896.8
tyrosine 2230706.813 2204453.425 2964932.752 1127143.2 2926719.545 3929267.661 1548765077 1685558957 1744155240 1349299970 1525869252 1704131032 1648089271 1797499045
tryptophan 485734.8863 799295.1487 533128.5978 944134.1503 441914.2018 664610.0228 1282343365 1272486626 1320146921 1154517565 951267316.5 943396933.5 1058637469 1344044670
trans-3-Indoleacrylic acid 489269.251 805111.0797 346395.9273 951003.9769 445129.7131 610419.2293 1208687752 1182513572 1247443154 1073561093 897550412.4 879838649.4 996995301.8 1260838145
Tilarginine 187505.1867 903776.1433 174549.4135 923904.0807 237396.8497 1375227.819 437580593 580415876.4 607895696 650486500.9 501461649.1 685888757.9 657590453.4 610559068.3
threonine 28588327.29 34900312.23 50759088.51 45598768.27 47860571.23 48080314.63 2285209202 2634053026 2280426816 2254798255 3804263388 2620522894 2115252713 2303168739
Thiamine 802015.3731 1019538.974 1312995.35 1041613.469 1279830.364 965246.8244 218539632.6 297107158.5 305459665.4 388752636.3 395442275 344619250.7 345441009.8 333946257.6
taurine 536214.3113 422709.0944 832814.4558 913139.8356 789180.9611 962072.0121 1139677260 1929736651 1798528089 1418366632 1200894188 1295897263 1609222629 1594186276
Succinyladenosine 163674.2954 184616.7862 221553.0109 205257.3417 260206.3718 201722.8879 66620042.34 80138669.28 78440285.08 66007831.86 102907995.1 107714299.5 106941867.5 123744104.6
streptidine 200771.9419 275232.2645 232795.0833 276809.6493 223036.46 477008.2223 391430100.3 393342140.1 481291747.3 560190300.1 493455748.4 572703330.3 533608763 276491964.8
Stachydrine 5033871.869 3255646.764 2447825.906 2808046.338 2723346.598 2101469.854 21145759.73 39650754.06 34126348.11 36910579.92 32940889.01 35609235.83 33122809.79 54670995.37
serine 2301861.839 2962211.955 1221711.316 2838054.093 3785509.956 3526001.615 411932020.5 560936259.3 500856882.3 383630094.3 466144734 424475178.3 366821663.4 556540073.9
saccharopine 194285.0231 296687.2273 193323.565 1176311.048 159307.2824 227060.2724 4184932.425 8847694.713 14378179.8 11454884.48 14515626.66 12826325.31 13384630.12 14254782.59
S-Adenosyl-L-methionine 272511.2206 307379.6385 368876.99 341745.346 433233.3052 327974.4991 231235541.4 281775459.9 289514281.2 215633070.1 298210958.5 295851244.8 319625067.3 304013275.3
quinolinic_acid 239068.9291 422815.78 416866.4311 309906.6664 500375.5285 406851.0669 18223937.41 16077100.64 17128550.18 24306118.49 11806278.05 18611889.85 27325608.51 9636863.883
Pyroglutamic Acid 107010775.7 85336616.11 197926477.5 163718290.4 203013661.1 192969425.4 10116997708 12199338568 12789915565 10147296669 13015643049 13703968133 11867901282 19142542515
Pyridoxal 1287817.475 2353100.914 1606536.07 2034954.778 1036446.109 1550008.605 1044293624 665090905 719223792.1 158854102.7 875538901.4 781542722.9 415917631.2 790747559.9
propionylcarnitine 207106947.4 289904076.7 73029258.68 364003504.1 128799705.8 275951475.7 424351969.7 837331317.3 1184171292 918788063.5 873945423.3 823250555.5 865587915.7 1341669242
Prolylleucine 324474.3398 523876.112 328947.8589 561134.2869 323065.3426 388196.2996 42907786.85 62226670.02 61334665.09 70844547.75 76609971.26 53889229.45 63008899.56 65572017
Prolylleucine (2) 8701868.904 8083921.61 8077175.925 9331135.426 12227695.37 11022799.69 34874632.77 37377275.26 36705254.72 104946442.1 33661527.18 24259761.38 34016431.2 72075171.08
Prolylglycine 15836774.43 27371484.44 20357653.12 25599902.03 15402423.18 18907834.83 209177122.2 211526966.9 246581416.1 349190145.8 332757236.5 337118560.7 347928022 396943380.2
proline 33060313.72 44068996.93 48735600.84 57163629.06 46652631.72 59438980.41 19023534484 22416192366 20663340631 21317131442 22920751299 26977821326 23416757251 22128662200
Proline (2) 11441815.15 27731345.9 17334553.15 8083270.906 6667839.342 22183620.45 505593967.8 589831681.1 559923822.5 520683624.5 437424355 644191860.6 643583316.9 715779863.9
Pro-Hyp 2642618.295 683369.2378 252364.7141 1855037.415 234947.042 1288090.461 137503173.6 208769234.7 182469880 202801043.8 263945281.3 194701862.5 184576372.1 309630642.5
Pro-Hyp (2) 4573826.752 1167824.869 916656.857 2287540.666 3580700.173 1043008.636 249722079.7 278995076.7 300631033.8 336599088.1 432972849 347453925.7 268299242.5 452138657.8
Pregabalin 495896.1459 989020.9123 1132621.952 1068167.051 1089464.899 1149163.572 4808367359 7542112535 6829697472 8741176700 7982751768 6396125694 9057988399 9583975119
Pirbuterol 5105766.075 7597914.29 7607438.257 7736556.446 7239356.719 7757718.98 53190932.75 71081974.24 64821437.98 92220987.49 96895218.4 73173609.78 82952709.6 116202361.2
Piracetam 228459116.2 299067286.1 296671438.3 300135166.7 282190831 237954600.7 125178008.4 2214126861 1337232407 2127144795 2434345684 3310161656 2875784872 9482658051
Piracetam (2) 19980779.32 34926860.75 11255124.6 32565164.79 12886349.18 14042189.75 263549267.7 341841842.1 322883607.1 431197849.9 403429817.1 380636623.3 377313809.3 409604307.6
Piperidine 4316690.689 5587092.546 3601533.113 2965561.887 3201668.387 3612873.716 1795266326 1737120192 1766670340 1829341260 1703124958 1768329098 1741750952 1531452464
Pipecolinic acid degenerate 13311940.09 24933737.53 14562101.88 21175052.33 17833651.12 10828150.63 4748285497 6901549708 6521645860 6515438105 5737486991 6867743202 6993531848 5986283768
Pipecolinic acid (tail) 3661675.716 3149418.187 1835458.911 2701304.299 2132784.947 2604980.484 129970612.4 219457505.7 216725343.4 214013511.6 200753378.4 225781808.1 209706616.9 266137062.7
Pipecolinic acid (tail) (2) 3327780.927 2790623.954 1713097.167 2475664.433 1921732.286 2290827.346 21714531.95 31526839.81 31155638.51 37055154.32 33827563.05 35312285.25 34263684.48 45392238.16
Pipecolate 4950946.489 13436483.55 5615877.134 12954068.77 7529810.33 4062549.048 468726429.2 619255832.4 537980648.1 657665674.7 690610771 668940513.6 648723741.8 677509066.9
phosphocholine 27143119.32 28075860.59 62655916.74 58313044.65 61383830.65 71262669.46 724629468.6 800397884.4 640139793.7 765939975.4 917571912.9 950771028.8 576299714.5 1225778017
phenylalanine 15745261.49 14048584.88 24589419.45 15615469.04 24534179.46 23325304.78 10219004039 8885656574 8424747879 6210329070 8800473882 10062320947 9206832192 9971551509
PC 562258.6481 832447.8783 338963.4723 1404199.623 578825.9742 908191.9073 204789913.4 250237563.3 260408593.5 586061493.6 71630836.05 303030873.6 418627971.7 22990371.27
Paramethadione 3770725.84 4569606.703 3412505.112 2013439.689 2357398.844 1917640.807 60210254.05 57552895.19 56297214.45 78236110.31 65605959.33 66902771.88 74585407.53 82289560.32
PANTOTHENATE 2089722.121 2882311.003 7548216.71 4544949.851 1771094.594 2828831.396 20386117003 17529775295 19187540056 27554111185 21603269294 19936370183 18275438571 29166234170
Palmitoyl sphingomyelin 735473.8067 1130497.658 469877.7411 1946047.589 802181.4514 1277067.593 67592676.01 106883298.2 98502009.9 232309655.1 35805153.28 116849101.8 145986066.4 5981948.663
p-aminobenzoate 985121.2975 800023.1802 3419152.008 771837.1284 1984229.405 1943651.227 2074219878 2034194358 1929957161 2632072636 2643210987 2456977414 2098035099 1910551172
OXOPROLINE/PYROGLUTAMATE 10727224.27 10388259.79 11406338.33 15726954.7 3655186.592 10677896.29 61352717.68 55327005.82 54541310.79 90858642.17 80963773.54 77912781.68 55229711.01 135178885.8
ornithine 827343.3086 2772619.035 1405901.386 1470897.066 889012.1276 2780512.688 383636731.4 451267734 432054465.9 371553735.5 334437198 493248426.8 487621767.8 560613865.6
Octopine 285875.0222 415725.7338 319136.8377 468784.9214 335018.6042 585025.8797 37577870.24 45004534.93 43073857.95 71864878.41 78592592.65 73251983.94 63226229.12 60593186.6
"N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine" 2987950.621 5251904.748 1182481.373 5698732.136 1648048.271 2817190.121 3201702.962 70749628.68 64647061.96 129079932.3 56322709.47 85526207.72 84756475.35 90774580.24
N~2~-Acetyl-L-ornithine 1636335.806 6925632.149 5335073.473 4673212.342 5977955.46 5137553.185 1412775282 2002551038 2104456171 2262192523 2037816572 2747443840 2082032744 2584617928
Nudifloramide 20502400.8 30102699.03 13705281.26 43928104.67 16884658.02 1649918.246 501210380.2 342758930.9 360743610.4 458474263.1 611584211 588231498.1 406953793.3 777603572.7
NPYR 17818970.81 19680483.31 21967105.22 28948418.22 28123526.94 32704453.57 140455556.8 201545673 233524856.3 185050168.6 229234535.3 234656047.5 196572978 322202367.6
Nitrosoguvacoline (RT = 2.722) 21160237.63 43477257.92 12126485.47 35992907.89 12224403.5 7713645.787 71876206.12 415030893.5 236629484.4 87555469.81 529528903.4 1344272695 667616069 4349283855
nitrilotriacetic acid 3127410.196 5500319.251 6800999.285 5751677.882 6382236.96 6406192.975 49877520.25 69520497.74 68804450.25 107476264.3 83192451.95 84030683.14 82109491.23 102697360.2
niacinamide 38651626.53 58916928.69 23551960.67 57822934.21 28863490.21 23651454.5 1441926528 729309403.5 707835505.7 2064223339 1536174553 1345523101 1043743464 2099317386
N8-Acetylspermidine (tail) 598161.0521 1171624.415 717438.6884 1749915.82 769906.7408 1319514.787 40431103.56 56310000.99 63591444.36 74455475.79 78038624.41 84158497.32 84954385.79 83448876.18
N6-METHYLLYSINE 426892.289 1201530.783 635052.2266 377112.3016 492490.2924 1572691.96 1498402134 2484242155 2469386039 2464902450 2223395978 2528250117 2348211740 2927259785
N6-acetyl-N6-hydroxy-L-lysine 255682.5926 371819.2398 300932.4127 386233.0215 314225.4275 316062.3546 42170666.31 67160188.11 64324891.8 91240273.92 69729022.76 70157697.95 66646350.19 109973406.3
N-glycoloyl-D-mannosaminolactone 2026424.768 1966109.465 10049036.15 1088545.575 5664034.915 2109997.747 48409613.33 4183265.883 7730343.633 1898824.128 6596711.574 7098067.306 4990128.469 8412180.048
N-Benzylformamide 2204134.304 606460.8527 1374211.111 1018922.914 783207.4344 1090052.345 317356886.7 360779350.1 353736887.5 269635912.6 308242687 341559945 328673008.5 366766221.8
N-ACETYLPUTRESCINE 7903601.293 8257965.569 8283850.034 9121498.082 8583834.272 8853761.356 106218280.4 150677184.9 165003418.1 191320446.5 204753877.3 163481936 171231666.3 195802088.7
N-acetyllysine 4929071.581 678390.2048 4033917.876 23150877.59 3862407.957 4159840.679 164662885.8 197323540.6 184681940.7 267660185.7 262926304 245303695.1 214762570.2 296733293.4
N-Acetyl-L-histidine 6574209.533 11557322.98 3666922.519 12828850.42 4656457.806 4437677.948 47737836.1 69995539.03 62323129.31 95085728.26 84481112.08 78120544.91 76869948.25 110881437.2
N-Acetyl-D-quinovosamine 366899.2778 544689.3299 404199.2979 634106.449 319370.8177 410100.0805 41905722.08 47427265.7 135404024.9 63427081.37 118794625.2 104187097.6 126675729.8 387841546.8
N-Acetyl-1-aspartylglutamic acid 352227.4825 2808936.147 4211130.3 8293843.877 9949693.754 3740345.706 66412986.86 86046944.55 87062500.78 124793481.5 114618885.5 94818613.99 97097805.31 127702373.9
"N,N-DIMETHYLARGININE" 399261.9899 623248.4197 174266.5243 851389.9837 550922.8488 923588.6589 2438899792 3546186994 3735465535 3544773644 3446704813 4365424533 4379397473 3821189798
"N,N-Dihydroxy-L-valine" 554484.3618 234805.4079 6352100.525 1299982.493 3524824.261 2039643.174 17349625.42 17627638.98 17705565.38 15605913.43 19089882.13 20639478.53 21871553.48 75130013.76
"N,N,N-TRIMETHYLLYSINE" 269776.7575 501019.6264 307261.2793 732745.7648 610505.4168 815181.6609 994519369.8 1299852158 1317540810 1719308190 1579479651 1486591771 1556290583 1697381747
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid" 4496700.444 5359083.798 5993520.615 2140113.871 5500303.349 2540889.301 28966518.1 196259436.3 84118128.86 32673600.49 229715756.6 507772347.3 244911489.6 2018763259
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid (2)" 31216521.36 35248840.24 52658116.21 23148709.62 49247225.5 32813824.32 220839650.5 293090717.7 217420375 128755255.6 328597304.7 490065840.7 345425081.4 1350496187
N(2)-succinyl-L-arginine 228453.8589 299174.6745 242927.4411 307797.0813 223365.6485 256468.2235 22231999.86 28906215.09 31085787.45 40322542.85 20812983.25 27546493.74 29467481.03 34100573.86
MW_901.38723@RT_1.656 374234.6728 554070.3737 236274.6589 902876.1062 385261.747 601319.2667 67765146.29 29035129.15 41283983.61 71952107.95 48855211.01 69945726.98 45215161.47 36129977.32
MW_884.36037@RT_1.656 388344.4076 574960.4372 245182.9003 936917.1596 399787.2346 623990.7508 77163135.03 31433189.36 45704450.24 82547941.67 53502852.88 74511506.53 47202381.49 39645741.36
MW_83.03722@RT_9.319 12231502.84 6825650.003 9109302.719 8803250.062 9791626.466 8791882.265 426042718.9 547637377.5 559533819.8 409902249.7 583184853.5 600686327.6 519599945.4 788435776.4
MW_787.60672@RT_1.749 546512.3721 809134.8459 329470.666 1364874.457 562615.7236 882757.6335 207811573.4 252851495.5 222116700.6 455469212.6 72464167.78 261381221.1 435481384.1 26463777.4
MW_786.65939@RT_1.834 738826.9504 1071893.525 445519.6388 1845165.972 760596.9791 1193394.996 14792798.64 9591573.531 12007893.51 28494935.96 11440196.18 22324579.96 18172605.78 5734547.699
MW_747.52194@RT_1.684 521524.0819 772138.6179 329266.4565 1258225.565 536891.1368 837983.4937 22263130.85 23600988.54 25682971.09 45892491.06 11850027.38 32405056.09 33388207.65 4053422.101
MW_519.33305@RT_1.876 916728.7739 1409192.524 578845.5136 2607051.484 933953.9121 1663150.545 118320811.5 98313257.36 117447527.8 110293162.1 64659306.96 127992471.9 157661457.1 24887191.35
MW_511.32788@RT_2.070 655954.5858 901179.8409 361600.3835 1783642.755 564268.3151 1146021.301 15939464.54 19271592.62 19731088.84 25442162.62 19260299.56 20647026.12 21445945.92 6397953.099
MW_486.20679@RT_13.608 139728.8146 177253.5006 114385.838 168786.9151 132592.6705 142927.3186 3206503.455 5277576.342 5017875.55 6389155.076 6963195.025 5019724.557 5250629.644 4814574.386
MW_486.17144@RT_6.476 337959.878 502650.8214 229578.4147 636010.5603 271885.4329 392232.5035 1492887036 408200397.6 325759593.3 2968407530 1873420107 409281588.7 489147083.5 205081250.6
MW_467.30117@RT_1.989 843235.8649 1159432.172 486833.0823 2327451.651 705680.8093 1484781.756 38296074.42 48195736.41 51261548.96 62250524.43 51279623.19 65911470.64 53062830.86 28204033.25
MW_453.12750@RT_4.804 777632.9355 1104317.863 525874.9361 1571705.08 689456.9221 983701.5843 96297290.65 44341618.75 31741536.62 8472506.537 48248576.95 58346024.06 51655773.67 87415078.32
MW_420.30988@RT_1.761 997643.5791 1021650.894 2829445.018 1758677.911 1291509.19 4065941.017 21952149.14 13858652.89 25239022.19 33989806.52 22972956.01 20752886.38 29641579.24 35504899.05
MW_412.13438@RT_6.720 226592.9228 370470.3711 171490.9871 431287.412 188981.4896 278929.512 14477728.54 18367966.87 16544609.98 20735431.22 20656698.14 18668776.67 20066470.53 17912680.17
MW_406.02362@RT_12.452 93094.66231 118863.2868 79765.14219 108166.9201 109087.6935 95788.09919 17004349.31 18388356.39 24245473.39 34037232.52 24694793.24 28174913.17 31710878.77 12172050
MW_404.15447@RT_11.236 176727.2495 297420.3504 257246.7459 299852.5294 260793.7652 282145.2831 39524336.39 55015481.43 52775257.94 50164331.32 36516204.55 34777238.79 48983159.97 60112649.51
MW_392.27853@RT_1.761 57274199.28 61418904.05 108439131.8 51895303.09 170081567.9 253289939.4 1144205239 1153334078 1213098376 1492437049 1336949379 1161213313 1030338171 2475545619
MW_385.19950@RT_14.698 206810.186 303132.0713 266641.479 291289.6725 270256.7677 282007.425 71110706.3 61530976.04 66276944.64 67294755.64 56201462.37 59267111.55 67891235.91 26070895.08
MW_377.14332@RT_11.076 153707.3202 245538.085 224516.6263 236680.6102 224459.3547 258273.2043 5460350.65 8031541.711 5856026.579 9766983.501 8380910.131 4651699.758 6064574.233 5690702.961
MW_377.13226@RT_7.361 311153.0396 502368.3683 315442.8983 538096.9081 309801.8888 372258.8931 63320614.53 48336733.46 34349530.3 3487493.758 56252424.44 59419550.15 46811448.91 121694316.2
MW_375.25189@RT_1.761 16657803.54 20079129.78 34559808.35 17271602.85 51763791.92 81026201.42 387577532.5 359058142.8 396591386.9 466295444.4 417803653.8 360826817.6 316600456.9 781086786.7
MW_374.10730@RT_11.416 184352.7303 299152.1077 237148.6466 256953.5933 248280.5696 255535.3621 30185581.13 36131402.24 40266260.66 45311846.38 33264696.45 42756722.45 55380742.8 38180833.64
MW_357.19331@RT_14.070 200176.7755 255332.3412 496336.1017 1594379.307 204690.4597 1131658.341 178831939.1 141261472.1 208195445.6 278216379.4 207542313.3 227830948 239807298.9 263573783.2
MW_349.14851@RT_11.447 165239.1502 268136.1972 212561.2176 231770.6866 222538.9896 240738.8688 12350967.85 4903288.853 11992641.85 15346621.85 16947333.23 12663091.89 14931833.83 10715780.38
MW_331.18574@RT_9.885 154517.102 198548.0843 173244.8064 210213.9761 161253.6357 163312.3318 43930949.55 58133275.56 55566935.25 67906057.02 56536755.55 57405025.23 73423450.17 72899122.3
MW_324.15331@RT_13.690 152896.9284 193957.9596 128037.9809 184693.4788 145088.2704 151595.6281 4501093.649 7481672.291 7365651.498 10958250.01 10272371.94 7452473.776 7678112.421 9298408.789
MW_321.06957@RT_13.811 98583.91041 115208.1019 80412.0152 109629.9033 96678.91285 97726.31066 36628070.95 55034736.62 55037323.39 74667223.3 48354732.95 64323928.33 61648385.93 51426016.39
MW_318.10622@RT_11.197 183863.1592 352565.4426 279268.3126 679011.5608 454237.2276 439172.1373 15204442.98 22815309.99 22814855.03 25307434.29 26341488.18 23152337.17 25633708.26 27326984.68
MW_317.19505@RT_10.542 827570.6786 6283437.463 161425.6422 310397.4978 170754.7731 183028.3245 8311226.649 14075920.59 14316138.32 14480065.19 17615853.53 12738898.91 15116499.86 18000411.02
MW_311.96380@RT_12.332 96111.63359 122715.3565 84978.33583 111672.3465 112622.96 98892.3582 18266126.37 25923651.51 34274531.53 38183771.73 42003882.77 32725731 38405133.95 20907845.71
MW_303.17938@RT_10.309 1587153.797 2466650.736 203674.7833 1918965.479 219361.942 213750.9739 14161213.89 24976450.95 25424074.15 22796410.67 27745729.02 21366797.87 27315143.83 34667392.89
MW_303.15422@RT_11.640 130924.9149 204622.7132 179875.7402 189593.0878 208299.6499 201751.7257 328447872.1 443307660.5 398367416.6 515918301.4 405957203.5 387768177.9 523717127.5 539247488.8
MW_301.11732@RT_5.003 567169.0743 897090.541 348417.6221 1210834.001 725095.6698 763684.7776 223870378.3 61514330.55 47465229.85 160131377.8 106198560.4 57609045.38 60255227.31 44293297.13
MW_297.04530@RT_10.230 310888.6862 413220.9606 346328.1473 374129.9775 373002.5571 363461.6793 96183974.94 162193012.3 148634431.8 92918933.7 120674350.7 113702655 130844329.7 183336605.1
MW_296.04943@RT_12.425 121035.1735 154537.7381 107014.8039 222625.872 141828.1949 189206.6688 33249985.31 27743967.55 38801760.38 57692980.5 48301954.98 40742514.31 51567140.12 31641026.07
MW_276.14328@RT_10.113 207405.1097 270603.7923 230519.3283 242482.3376 226958.9818 244335.9089 3221253.774 22740600.69 19203076.19 1627139.278 21101190.86 35504145.18 25297609.05 41528775
MW_275.13687@RT_8.237 1446860.534 2661972.815 1106985.127 4166736.635 1476353.733 571747.0969 55249263.02 105928490.6 93886939.3 121605786 112354881 107388014.3 99495432.48 116678138
MW_273.03346@RT_12.439 125978.8299 160849.7998 120358.4586 224342.5979 147621.1379 147295.2568 67795349.33 66521379.55 84409180.85 121824432.8 99762729.71 91132905.47 106543235.8 63275716.52
MW_265.11615@RT_9.534 15672818.72 7382514.479 5434193.639 7436096.348 5132843.441 5406238.026 14685782.22 24185870.8 23284656.65 27185603.65 20121687.27 24584172.68 25961376.64 53380275.01
MW_260.13721@RT_6.892 874823.2308 12634190.27 1225909.176 273009.1887 1543522.407 366470.9436 201536736.8 258529541.5 277006905 290575161.6 258639907 283902733 314208311 416955169.3
MW_255.02291@RT_12.423 121640.1071 1235724.826 116213.302 1941884.42 157027.9737 1762344.018 163423970.2 198256070.6 245215077 357275903 285945503.8 248719910.9 299901584.3 177832159.6
MW_249.03075@RT_12.337 65863.86714 81125.74537 62044.0842 69817.39885 59899.01679 65359.81418 5749782.293 9629233.409 9388000.262 2751953.738 14421132.91 11844339.53 13583241.67 8945406.651
MW_249.03070@RT_13.154 113767.4147 138004.489 102798.9413 132576.1075 106954.3362 118844.2335 22221124.66 24615577.91 28214528.58 9219370.586 35479754.14 33072894.08 34049885.45 29042341.24
MW_248.13723@RT_10.001 6664083.746 1900765.219 1056815.474 542739.0793 1669845.927 586342.0064 8402268.964 47832619.4 42984572.06 26212079.66 43979109.4 95556973.61 46584740.29 113120260.9
MW_248.10085@RT_8.016 4478128.311 10872736.77 9136191.068 7335904.633 9595234.429 9662350.147 13133167.25 44658351.88 42389074.81 5682067.333 65963307.2 93789491.83 61872774.99 231226798.9
MW_248.10026@RT_9.781 10422427.21 5177113.04 4879370.124 4503745.836 4657289.935 3946328.419 116681157 157845988.6 130650900.8 182958480.9 231745620.3 148708393.4 150422659 244871487.3
MW_245.17390@RT_13.879 147981.5759 190843.2244 136105.2376 167369.5175 152991.9286 156942.2693 46451563.57 64920217.92 61901461.16 97836442.57 93384353.87 64290839.52 66045080.97 72441660.77
MW_237.03086@RT_11.836 100301.2275 137042.3573 117690.4827 136694.9696 114514.2 131300.357 9987003.802 11985417.01 12942454.93 16400744.88 16488849.64 14146336.82 15436477.22 15226490.19
MW_234.15798@RT_5.951 977401.0718 2030905.189 2017820.911 1054712.452 1046168.09 507974.3611 2977027136 3836610200 2627378933 5109694807 3040300420 3762593915 4462938441 1945023880
MW_234.08527@RT_10.478 1396312.496 650389.8246 2893697.68 2604500.613 1202772.335 1904212.957 335060024.9 651577879.5 520896619.6 778723468.2 500376043.2 436039890.8 531182463.7 724999737.6
MW_230.09040@RT_10.434 2064759.829 4315573.758 2253244.636 3288568.925 1933574.058 6541016.258 37506449.21 70669756.78 64753587.4 109234049.3 81630011.43 77830911 77123041.04 96947624.79
MW_220.14238@RT_11.770 207435.4881 283244.6864 253932.1879 271332.5952 247915.9802 278194.7829 11770070.73 21637333.19 26197647.78 24015876.47 14009330.49 29343920.67 18384085.53 24368854.7
MW_218.16307@RT_5.460 473049.8612 720838.8139 290601.5282 905193.342 391188.5395 585243.1444 72662708.36 108096734.6 87349727 95587723.68 104538972 94538459.33 103418590.8 53458607.43
MW_214.00900@RT_12.421 642385.5475 980029.9024 259200.6584 1766943.84 736184.2161 1864610.153 232359918.1 278749543.8 265431239.4 488922024.2 267582296 344125583.8 309229882.9 407146251.6
MW_204.06103@RT_8.342 372877.4926 474398.9477 372368.3747 498172.9811 395060.1143 434290.1956 49650895.82 46040809.85 43184987.37 45357719.88 56058142.93 48390319.56 51843708.12 62753742.63
MW_203.12715@RT_9.480 215466.4051 265251.7286 352744.3455 279835.9197 349512.5806 283059.2363 66282677.38 84219366.82 92031089.65 68374326.19 87256920.09 98870472.59 102729978.9 123632423.4
MW_202.04554@RT_10.888 103949.1458 165534.983 147864.5154 184274.4681 153009.1669 177930.2197 52400236.54 58372370.88 64751310.78 56809345.16 79686337.95 65690762.37 65429806.86 80840723.21
MW_196.09328@RT_14.706 180652.0864 264790.8316 232915.7012 254446.3021 236073.7151 246338.1068 68818256.09 80951334.66 78383715.22 78736235.41 67042001.89 45773271.7 71592950.68 64914125.68
MW_192.14765@RT_5.742 374455.815 556614.3305 211725.7589 722161.1555 331787.1962 440148.9587 246223862.7 326905846.8 249218018.7 306737861.3 422730312.9 345562064 445564737.6 308203054.7
MW_190.13186@RT_12.889 124312.522 232142.8764 138399.8416 168833.34 135179.803 132289.922 277298393.5 538946958 480195468.8 452749764.4 368025129.9 481100305 459729994.1 619980906.9
MW_184.04857@RT_2.279 344288.8235 710662.5053 698645.3372 941750.2326 476591.6432 660843.7369 24001304.34 75209959.91 34954977.71 16981425.86 87086262.58 329113631.1 113084059.7 1337854532
MW_182.06938@RT_2.194 5258843.008 10170973.38 11764101.01 8480538.042 9454312.89 4797634.308 64976263.79 69951994.76 54897849.93 36004342.37 102073608.1 336384153 87009135.92 1011518586
MW_174.13701@RT_11.699 238401.6083 1622238.435 2068171.15 353510.7403 321071.9311 3493256.349 502286093.2 770726970.9 764629676.9 834104688.6 990102145 816427196.5 822532693.1 957455653.6
MW_168.05122@RT_9.206 1471114.496 1097825.254 2088502.273 2514584.552 1690836.027 3104343.282 168969979.3 156522017 173526028.8 140333350.4 181874764.3 189570505.2 142718905.7 218525813.4
MW_157.08528@RT_14.670 11298969.07 15725154.65 8905273.654 11420131.54 9499225.677 9498398.77 84920347.78 132071939.3 120094078.3 131193291.5 109225561.4 117021766.4 110604611.1 167382211.1
MW_143.10600@RT_15.220 5150195.779 4509417.245 3869764.78 5190392.442 4116488.378 5158526.4 30904847.94 51545349.59 56972117.93 55700197.97 50201379.83 64868710.88 59805092.49 63406278.51
MW_141.93145@RT_12.240 556888.6098 520801.1445 658879.9415 475540.9642 585110.3321 849319.324 7843839.012 11828334.83 11086938.11 10418571.14 12573010.42 12466319.1 9036966.896 33710352.45
MW_119.07362@RT_4.865 9047580.815 7640873.518 13884935.81 8895663.754 13211246.21 12183840.29 5929875485 5140487314 4894128223 5781018598 5103088138 5786104996 5253612713 5739620355
MW_112.06380@RT_9.852 45125758.05 36867856.2 18868419.33 32137428.8 20599535.35 21594968.46 36753708.29 110416590 94161588.59 83175444.67 89876347.28 81722120.38 73008709.64 207375159.3
MW_102.04705@RT_4.869 864768.4136 1228059.104 584800.3775 1747818.086 766712.0843 1093927.507 180721303 163825924.4 162336455.6 108426823.7 160651931.3 191501518 167741622.4 169519083.1
MFCD00672375 2444715.455 4980503.954 5957759.849 5751174.12 9887767.493 6937168.298 29809758.2 29159734.89 31090215.09 7044514.882 41852765.92 47367986.17 44090953.87 63303024.45
MFCD00135289 528544.5357 782532.6987 318638.569 1320001.107 544118.4529 853734.9698 280743852 350700314.7 368414575.4 739294717.6 113598204.9 407110227.8 557708661.2 13749159.01
MFCD00127891 3557889.519 2886738.541 2950897.651 2629661.693 3774691.506 6551883.224 235711516.6 336747309.1 302414946.9 379218989.2 449284035.5 278357664.2 281971567.7 344150300.6
MFCD00127891 (2) 670911.6992 761691.3639 715979.2236 771632.8247 601045.5186 895873.8967 40309617.66 68307039.08 65488233.9 62296991.17 52306212.45 73909360.63 69163344.74 73420622.72
MFCD00036904 930005.3865 1429601.29 553214.5875 2644808.358 861492.4392 1687237.282 382396091.1 476959969.6 452480485.5 548389500.7 389150212.7 630644264.4 516708999.7 165307469.5
Metronidazole 2637119.614 3996212.891 2431091.738 2997585.103 2406063.136 2058363.33 187100440.3 225986696.7 207729346.5 845731740.9 162375864.9 89833512.5 185180265 196342858
Methionine sulfoxide 10068622.23 9256908.367 16873548.01 16626989.2 16185671.35 19617672.96 5480817422 9701236121 8932519949 4668338142 7556546445 8422139047 7631931862 5893166853
methionine 494709.8398 814063.7747 322796.9458 961578.9755 441636.2336 617206.9848 1633676329 396578002.1 431841623.6 879515201.6 285308690.7 312084386.7 246415301.6 44088282.42
MANNOSAMINE/GALACTOSAMINE 7072082.055 3699454.134 13683563.98 7184277.71 9359550.925 17884080.58 57881629.17 146850945.1 109222637.3 51730878.43 54149501.18 42938666.08 65308058.19 157956633.5
Lysine degenerate 2905756.461 5470838.424 1614814.855 4350464.335 1996173.438 3067658.146 13319416.58 35703696.79 31338298.09 36106847.44 25666979.3 18314109.3 21696689.01 44281916.83
lysine 7087700.958 19019687.47 4736439.622 12468022.48 5144545.971 8789667.953 8422497980 12369960242 11685171796 11756194011 10299381276 12198278361 12573761643 10725525653
leucine/isoleucine 11413286.81 15688384.94 10615180.4 21969052.91 10661922.63 12777709.27 6749171061 6609657032 6663772773 6858034230 6434820635 6801907474 6727359995 5799075167
lentiginosine 13506479.12 24500230.06 7579241.037 24723223.62 8932864.545 1673565.719 2259610686 3100341287 2950831526 3767109350 2780938716 3353416143 2861314471 2594100634
L-Prolinamide 13763922.08 12724822.15 8089573.582 11015893.08 9354648.487 9136535.796 152367468.8 166025075.2 179212937.3 167938257.4 141903204.2 188854440.5 200344447.4 253270461.4
L-Lysine lactam 15540421.39 14258302.2 9717878.263 12109317.76 10762981.7 9879303.026 228917964.7 344862837.8 329726906.3 326630192.9 289483821.6 342138821.3 352738946.5 328318133.4
L-Glutamyl-L-alanine 6286963.689 10175263.43 12300504.95 9262073.991 13990984.53 14027168.32 412474263.8 554560231 494576353.3 282496037.7 466703754.5 565881309.6 558083741.3 759164783.7
L-Ethionine 192567.9906 235236.021 188821.2333 216350.1057 177733.9737 177995.7306 74668801.62 99911798.09 97024420.53 84166111.23 97149763.49 109385175.7 78490200.86 86289828.61
L-dihydroanticapsin 2600220.022 3598256.52 1680887.515 5655234.963 2203755.024 3745238.758 449510419.3 749029914.3 877643487.1 614797036.7 886414390.2 925939910.9 422637400.2 727019067.1
L-allysine 39257686.6 5640146.983 5281689.126 3092598.57 2486115.386 2558074.898 127918450 144601557.6 145029519.7 196955103 196123364 159383596.1 171306195.1 230685528.6
Imidazolelactate 6969747.336 17996059.86 10314033.22 10620560.38 11910586.72 10436558.11 33925973.83 57831467.99 50637434.14 116189359.9 63564096.79 100059092.2 76899773.04 254995607.1
Imidazolelactate (2) 2576233.838 3204800.713 3789481.196 2948184.728 2273522.884 1816323.971 14922619.74 22269706.74 28027414.64 29894725.16 13852439.93 30227531.37 59058603.35 64280185.28
Imidazoleacetic acid riboside 272843.4432 485892.794 1744920.567 2370782.488 1156954.377 328111.2892 98853452.26 130698121.9 151099097.4 58621170.13 197066400.5 161617272.4 158413637.8 174785539.4
Imidazol-4-one-5-propionic acid 7701946.215 15705823.02 10326410.01 8569623.11 8814404.772 4498121.928 23764331.96 180485440.2 86753150.69 260783187.8 219845894.5 389779939.8 233932365.4 1223694463
Imafen 2591235.651 3978998.373 1065894.684 4134554.613 1659126.751 799323.4399 18918192.48 15447587.84 20236426.84 64233992.43 16940611.79 9763665.786 15610202.78 21352300.01
hypoxanthine 2244784.209 1818234.249 3414340.937 1433192.828 3176517.38 1511745.513 4669999393 1980031251 1734097974 5697043907 3611455433 1667294689 1609235602 2142629308
homocitrulline 366635.5185 436821.3158 614794.0729 472848.6739 609161.4668 444077.011 234794014.3 379883369.8 399836138.2 314794481.6 416946239 426564207.9 304966913.2 371171258.7
Homo-L-arginine 225871.8216 1258957.28 350460.1967 1045680.598 429809.133 1802756.936 2269720944 3366028072 3430501402 3279150732 3109048796 4122697582 3871795813 3025145030
Hnv 828216.0349 378143.9915 560961.5781 392802.9558 349858.1855 321438.6658 60985368.14 242987213 257289998 255222348.2 270457987.5 259478815.6 236791784.3 214397180.9
histidine (tail) 18850714.08 33380709.46 13255523.28 28326559.51 14191562.36 22663302.58 1046887580 1620609984 1550319977 823010434.4 1188156287 1822890903 570518914.3 1999573204
histidine 44349204.71 122831269.7 23962727.47 59370316.25 39301067.13 59485709.21 6004434838 8745136774 8547221228 2914670330 6052363988 7860756289 7396292378 9762982243
Hexaric acid 781272.1355 1609481.841 1780594.67 1474988.012 1439847.811 3312225.862 4576988.386 8367387.373 8273733.658 53704488.02 9347586.928 13533443.5 7626234.382 38219984.12
Hexadecanamide 858826.656 1301014.032 548685.1136 2272436.528 854668.3546 1498824.277 408541229.7 437417883.8 344233699.3 3964041.155 507276459 59505471.8 52373436.56 238757126.8
hercynine (RT = 6.761) 51232050.8 84297475.03 32709956.32 103374115.3 37682110.05 63409530.13 45212164.41 245231136.4 254574821.9 218968889 270659353.1 352860254.6 312360620.6 482029349.9
HC blue 2 2956463.2 9872454.787 445634.2146 1835430.465 536966.3176 846062.5182 71434481.6 112781769.3 100111889.8 123754296.4 167219939.8 113476285 105218807.4 135579129.6
guanine 377594.724 530382.6632 2066463.986 1537923.304 923853.911 433162.4637 210178236.9 124225078.8 109726064.9 255457904.7 275570616.3 108687122.5 115210064.4 165843641.5
GUANIDINOSUCCINATE 177896.5294 236453.0394 202645.053 230611.5883 213439.2897 207979.8146 23178696.4 45618549.27 43331916.18 56950782.17 53076187.85 42245789.74 44231053.91 72080422.07
Guanidinoethyl Sulfonate 217367.3799 258412.6989 300797.9169 272442.9803 289469.4569 228436.4556 9781811.402 14023690.94 15944355.88 13876998.82 8509496.296 12337584.39 18086014.41 8164467.573
guanidinoacetate 215061.9584 378972.0954 495797.4431 545686.1176 323074.975 665629.8969 132268035.1 212394734.8 184339683.4 236518207.9 163634602.4 155544300 184927496.4 204903527.8
GSSG-13C4_15N2 26171940.08 33479937.2 42076455.95 33082688.9 42516745.46 35315385.78 69492837.04 105559276.8 107406711 170269435.7 120759723.3 114537094.9 120334728.4 271695799.7
GSSG 337014.3447 143685.1653 367816.8976 605211.7179 475074.8659 571687.9644 8104792.747 12633513.76 11741130.97 13281630.21 13805496.76 9645285.666 8851204.655 19111664.58
Golotimod 236547.2322 331340.2842 246374.0404 325511.9525 263149.788 291439.1774 99269626.24 96306290.28 100202324.8 107160670.9 75326175.29 81216080.54 92352566.67 134917663.2
GNK 189693.9952 284541.1813 264376.4846 289178.9928 236154.2665 273343.1311 49907462.08 69965554.32 71255779.8 60778619.98 62653560.25 70299592.96 82566183.61 64385793.22
Glycerophosphocholine 119222528.3 104149096.4 244847491.1 220859004.6 231594579.8 262350825.3 1172418966 1417497868 1166109029 1559637575 1576991873 1468670107 1399614557 2138948056
Glycerol 3-Phosphate 141976.1282 179701.6049 145260.8993 170666.7932 152255.7742 155072.0353 22114879.9 37299107.77 30886058.77 38323377.91 37490217.42 27101907.14 28000455.04 37342595.07
Gly-l-pro 109907223.6 131431863.7 166696883.4 136542430.3 157607038.6 140792865.2 152313213.7 1427633527 760939021.5 404358411.3 1566984918 2646467721 2072008137 8415664300
glutamine 117655165 97289933.35 223572698.9 192073906.8 228899121 212112575 12514238309 15788200531 16520621462 13068317069 16363977857 17432134553 15016868218 23948426494
Glu-Glu 132498.5092 152993.8886 125896.0358 152606.0655 283427.4391 131309.7349 6271313.832 7214428.644 7848009.247 17302183.3 7589450.363 6785903.591 7926356.08 10432694.77
gamma-Glu-gln 194478.2903 368561.4548 220530.9132 231975.5647 464353.8435 787413.151 1108644830 1775617719 1721906181 1952564271 1418655504 1449256471 1658292346 2352153218
fructosylglycine 3401459.368 4561875.368 4087042.822 5243266.688 4272592.031 4624401.983 36878783.67 32587797.93 17287155.92 52734539.57 43413909.49 48244875.74 48644539.23 64603228.98
Fructoselysine 2068585.917 5078628.166 734736.2631 8049688.512 1321956.243 9454859.444 196126002.2 276337945.4 297395561 357094898.3 231040880.5 307865825.9 452272551.2 362967183.3
Formiminoglutamic Acid 212963.4637 199738.3162 1189627.325 210582.9255 623530.0072 274224.7643 461517474.4 552446141.2 811370474.9 907589935.3 405837603.6 820298816.1 1843369785 1559471294
Farampator 393306.8227 1089279.704 257988.0495 713238.8216 333351.0781 473785.0081 450388009.2 196344477.4 321548679.9 1403850694 193021808.9 122641605.3 239405934.4 49145875.22
fagomine 1964093.663 1923482.438 1874380.281 6893281.164 1798986.218 475269.8652 220791864.2 317639788.1 365688785.7 289925508.3 317502564.6 307728466.1 313231357.6 253199447.7
Ethylenediaminetetraacetic acid 6772066.801 10438849.2 13656597.33 7299584.75 12281766.78 11090190.4 5141113.878 75011299.32 45938050.65 77139321.34 88051795.75 188425202.4 120809048.8 1106378435
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) 130093.2992 290116.3636 257130.6877 206489.3536 282232.6514 358839.9809 263087687.2 387279312.3 342490208.4 501693680.3 350245109 344122130 454363487.9 468266502.4
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) 149266.3218 1247743.755 127201.3724 496083.3089 316789.272 734413.2052 87698251.29 126093534.4 117681496.6 202696986 117546426.6 124196158.5 152622105 190791718
entecavir 2519471.996 5128016.579 1049274.156 5547116.768 1269865.568 1589559.71 120042351.1 136313981.6 112194321.7 110095013.3 119602028.5 119730695.1 103865791.8 282150194.7
DL-Stachydrine 18668030.47 24820728.19 9843433.586 29364837.2 13388903.35 7988841.278 4697977233 6558003882 5827031118 7732457026 5957223015 6292934300 5957818973 5175268698
dimethylglicine 32531376.7 39129219.36 52621498.8 52815962.52 48309385.5 52615990.95 551035652.3 650658817.1 546151270.9 751793073.6 682721545.1 537401305.1 620396947 728043650.6
dimethylformamide 11003048.58 8829721.607 6784840.131 9180742.857 7017815.039 8934526.077 184325798.1 206264551.4 187564284.8 170502665.2 314467730.7 212073579.4 162760292.3 195072294.3
DEOXYCYTIDINE 1523153.006 3870443.414 721185.8695 3366630.909 691985.0705 2189456.126 83246471.22 74147398.5 62884135.35 76545774.3 80641454.88 58464442.83 70378349.16 122446111.9
DEOXYCARNITINE 1279842.866 989158.8581 1279013.401 2821699.55 1685767.031 1618326.218 465138189.9 653093981.6 665934027.3 793311033.5 497118451.5 651561332.6 803712505.9 637365345.1
DEOXYCARNITINE (2) 560842.4007 339518.6806 199316.1301 981864.3973 312009.7753 268118.3926 28776558.19 33806451.42 30474540.51 52987005.94 44073402.34 15425701.6 37407418.17 45667255.68
Dehydroglycine 405711.2143 543289.0388 438109.3476 553248.9694 429517.9842 457548.2179 44760333.84 80371290.67 70123290.36 39175366.28 61625017.08 69782974.15 62505531.35 47996412.6
Dehydrocycloguanandin 186807.4844 235552.4199 313248.7944 248503.6701 310378.8789 230284.4439 75973648.51 167914520.8 146777634.3 67841739.66 90981454.26 106749256.9 144412620.5 147775062.3
DEHYDROASCORBIC ACID 2646762.096 1151238.151 6101596.335 716683.0102 5230016.513 1114444.902 42278688.5 38443509.06 35996990.21 1833077.251 43394220.22 46565889.22 40114238.28 34945207.87
cytosine degenerate 46622787.8 85365353.34 25595773.66 52653731.61 33016290.88 23075591.56 1437578485 959686257.9 776412926.3 2984001355 2152945119 886117513 947301323.5 1116355763
cytosine 211734936.2 53869191.96 42995988.61 38862615.88 153980404.1 34830803.03 308758628.4 347740979.1 303064211.5 297273015.1 282981473.7 313847227.8 274118369.7 522358749.3
cytidine 449359.585 681446.838 684487.6428 1399428.843 1258119.096 527251.2581 1202120616 680011286 548112074.8 2294377569 1678198573 647319215.9 708684806.8 653370943.3
cystine 174448.6151 211945.1839 205796.4659 234197.9197 191180.3132 208694.3899 97117155.41 143512462.5 139449104.8 113080961.6 141853184.9 180650137.8 152971398.4 122445451.1
Cysteine-glutathione disulfide 169489.1946 275032.812 235887.4051 273217.4798 228262.8184 264208.9613 74573214.74 107156874 101373345.1 88447029.22 98946499.86 93575603.95 88836479.97 110585143.7
Creatinine degenerate 62886862.77 102863645.4 33260465.33 68197213.83 38493984.11 38196695.87 261629511.3 486321653.5 440870201.8 523051053 483336945.1 490520235.1 476269649 707856339.9
creatinine 163599161.1 332687145.1 87791354.32 297207068.2 138421027.1 143122898.7 2200161538 2571250953 2428210396 2729179485 3053198339 2530299669 2419854167 3369915007
creatine 31040065.77 32436536.6 53188631.97 54990064.12 50323348.98 58445155.26 46256568161 55472382853 61366847089 80179096684 67557036398 72903879129 67225381950 89162107862
Coumarone 298129.9384 481342.0781 302240.2479 515575.2238 296835.3391 356678.2475 57031338.08 63536157.75 65257568.86 51466164.95 55984025.32 66143278.03 57384826.68 67726917.09
convicine 110488.6931 126103.9066 91246.03811 125911.1821 107457.1467 108961.3422 2034461.953 2965969.59 3185093.94 6240339.301 3849550.397 3227558.797 3848999.099 2786547.119
coformycin 182133.2093 1113095.971 222063.6876 757767.7137 168103.0109 397867.3766 56701641.97 94075086.06 94091678.32 19536404.23 80816451.03 97221578.22 110049152.9 131621725.1
citrulline 1642725.708 7797412.86 8742985.293 10041672.79 7286795.669 8207292.625 733042924.6 984532840 926525502.9 948772176.5 1102717712 897444239.3 855639471.5 1146891842
citrate 94625.39666 120817.7288 154975.4023 109945.4841 135496.6378 181400.8185 34529916.24 49826979.9 53838371.51 68872475.86 63431074.26 66700247.39 62209789.71 40235371.03
cis-aconitate 1613616.476 2113449.166 2091851.467 2137088.102 3682173.118 2304291.047 28345875.12 45412371.78 47654745.39 60114940.4 57591837.9 56954576.55 54000689.68 43169951.57
CIS-4-HYDROXY-D-PROLINE 6199846.875 6054215.893 8202321.805 7825148.33 14219535.5 7548164.957 41861371.73 62399364.95 56757068.63 74310827.72 71807684.66 77204281.47 58578834.13 97298429.32
choline 14533676.22 3377565.131 22093787.23 26676645.54 21034725.74 25597694.09 8247012739 11294993650 9270320776 28439660588 26974242931 16822087492 15181964442 11760679119
Cassyfiline 11673275.81 14823270.21 29487432.66 3447254.436 24446776.94 10276156.36 66217132.97 44499398.32 36634132.01 52247631.35 56852985.22 80318902.37 39545891.69 242958035.5
carnitine 10602169.47 10825638.51 17350086.47 19905615.41 17943613.96 20532623.96 35794772907 54162363804 50314711857 69212685341 48487894537 58700049975 65507370233 70788695932
carglumic acid 6556338.911 8674110.578 10100755.96 9551397.867 7112473.561 10087335.32 35300233.02 73829620.78 55895087.2 122318531.6 63880245.81 76672257.3 77111321.94 156467240.2
Calystegin B2 124135.5925 181589.2213 1210078.268 201263.8125 855826.6868 162432.7538 33272188.82 53092818.88 64026067.46 108678492.3 22204380.2 59449406.62 72559372.88 47574209.63
C8-Carnitine 821429.9283 6260906.109 460813.407 5787574.619 3495492.248 1282680.227 15395209.89 23353289.3 26371227.71 48480739.57 35773203.75 27079953.89 24232028.97 24246848.1
C5 Carnitines 18412454.5 60860161.91 7213508.768 3701250.213 5040406.905 8175214.178 297511930.8 551223747.1 786981844.5 787505153 721863520.1 723519675.9 436992654.3 1199827307
Butyrylcarnitine 1419603.666 5181153.984 1716530.019 3301137.715 1356250.842 2433735.793 1170913343 1517547703 1337556851 2098026615 1714189244 1358505533 1675131026 2270655769
Butabarbital 4067025.002 6607989.067 2509099.575 7312966.547 2428573.452 1464794.01 66852824.14 331720550.4 85084829.41 113337066 93968236.84 107136015.1 110753342.8 109921178.8
betaine 184014124.1 240350050 280476891.5 232773066.4 264318625.7 268495519.3 59503307352 78430227312 69769278374 96072113662 78782723669 86630883251 83083287945 1.14452E+11
Benzoxazolone 742796.281 935436.5563 347139.3706 1756866.711 576187.8759 1250942.044 54319938.16 42561744.96 44134389.4 50270398.11 70777383.99 69297099.29 45474841.45 72574947.24
b-Ala-Lys 125572.5326 168860.5361 130697.3775 159076.2316 145380.2184 155900.4018 5030569.317 7469278.794 7603634.802 9032236.094 7001700.551 7908997.96 9117502.225 5753513.976
Aspartame 135282.8446 793658.7473 113844.7682 247336.4551 216805.3989 159361.6521 107196271.3 125636806.4 114300424.7 129391403 112796801.3 136530119.3 142972289.6 197754001.4
asparagine 1305679.897 1266956.898 2256909.303 990649.4513 2543405.273 2195619.471 365027477.2 452127507.3 436682589.2 189606448.1 400187332 410330259.6 336056244.1 599735088.7
ascorbate 70231088.11 67761914.81 129912874.6 53087767.85 213264336.2 93877923.23 446707137.3 444305287.5 535830366.2 2526303.101 492088940.1 564482054.7 503604708.6 1474613221
argininosuccinate 183660.0145 309087.7383 267338.1791 311615.3283 271024.343 293213.4513 177279277.2 242523827.3 233722218.8 278359761.8 206906388 228366310.1 280159818.1 224006425.7
arginine 16477339.49 63422962.73 38807968.51 57397377.6 40212247.57 68945354.19 11662942390 14987663435 14407166286 16297978837 13259955388 14105655247 14078718494 15727443705
AMPA 1780158.673 10149614.02 13363842.85 2314307.784 13648432.33 4602079.076 20739795.82 159633311.9 81777837.61 111614010.5 195352652.6 431574195.2 187909117.9 1458790827
alpha-Ketoglutaric acid degenerate 7090437.03 14422121.19 36359545.98 19051152.1 38176051.57 10697624.97 319490695 313889031.6 328219066.7 24202092.37 464353663.6 487460160.2 432107910.1 465307458.7
alpha-Ketoglutaric acid degenerate (2) 95210.09022 268159.2243 428481.8996 110624.841 331053.8366 316401.3496 16731136.69 23116745.14 24218761.85 32177311.71 29393211.01 30168603.57 29061702.82 12511307.75
alanine 4425098.222 5274905.008 5930860.222 5855522.382 5976621.493 6641315.298 1649193462 2120839736 2262018726 2722824379 2534480456 2747214416 2571282855 2760373894
Ala-Leu 358342.4112 507164.6317 304691.0172 518324.9319 302446.4498 450963.9838 122153841 132811291 136273620.5 221906294.7 115853964.5 173847540 241570159.1 240688217.8
Ala-Leu (2) 337725.0162 623720.5362 307199.0879 838492.7264 301857.7016 583905.7365 74272635.97 102398764.8 106089514.5 101684133 91072840.23 102955523.3 88407969.42 81632107.35
ALA-GLU 24605903.12 39770327.6 31484514.38 25847846.63 30799023.89 27297227.44 58845225.68 218381228.8 148465159.3 116053388.3 263098556.1 433960454.4 339212848.1 1339575508
ALA-GLU (2) 1366318.937 3538373.363 2636320.718 1628614.596 2981620.831 3379738.615 40427578.84 34059815.89 31519931.26 56038167.09 54220590.83 54464443.33 49728723.1 60985519.48
afegostat 2558812.414 863556.4794 3109022 1332456.567 2986370.203 608721.3663 278325420 510755861.3 444949963.3 539654866.4 482440778.1 478164423.4 499299647.1 470402864.3
acetylcarnitine 589595.885 866485.6945 402103.1707 1198673.406 502882.6402 721991.4856 8278221340 11744424523 11655986231 15834084451 10959314357 10875426668 12702314934 16595848417
Acetylarginine 193968.2069 793044.0347 508441.8628 252986.41 1159807.343 2185677.424 46969649.92 66227908.31 64723882.58 81525269.54 75354725.6 71769512.87 65800605.12 92114002.77
Aceglutamide 404733.8634 411184.8269 1412052.027 1426197.664 519939.096 487099.225 58175043.21 55352670.08 56548442.35 84768319.43 73310709.04 83918794.38 63385563.25 111755761.7
7-Methylguanosine 1269074.36 1831127.741 858212.6186 2564977.032 1125173.668 1616019.335 187397689 133379893.1 125886972.4 152069514.4 158963125.3 149197629 144258039.4 160906906.3
5-hydroxypipecolic acid 2571692.669 10113295.97 6598980.427 3018772.215 2372045.026 21396921.19 26574499.77 34791365.14 34838008.26 49080813.86 41183295.21 38289996.83 39564989.92 42361986.48
5-Formyl-2-furoic acid 20076580.97 18424029.37 54510045.16 28600747.51 58116177 27226976.12 111945678 111557666.8 135361769.6 2439804.217 127132011.1 144244500.7 131315058.5 375094627.4
5-Acetamidopentanoic acid 1780297.991 2206115.37 2524836.947 2322584.854 1602830.702 1518051.092 60808247.28 81704674.79 69126431 118517030.5 70042448.16 83293481.28 92068483.5 115469685.9
4-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranuronic acid 173930.1566 230837.7846 211234.2083 223039.4423 212227.8809 217406.7076 6115691.724 10236223.3 9918129.751 20235516.84 15552960.29 10791106.46 11938607.51 7658685.74
4-nitrophenyl-beta-D-galactoside 353062.2512 469276.3973 626111.0977 457683.1645 423602.1714 407842.6868 54377687.86 112184733.7 92467416.47 75142701.88 112403140.2 86398772.35 112747912.1 72239724.68
4-Methyleneglutamine 16213896.65 9876780.068 6494222.275 9559080.589 6478586.875 7200453.521 577278497.7 770450144.7 709544569.5 737072094.7 832990581.7 699120797.6 643783255.2 895204667.8
4-IMIDAZOLEACETATE 11289965.24 17989780.58 13995311.21 17064842.89 13123590.01 10975158.42 149548806.2 154138303.7 144928673.5 1080425009 161834648 109646928.2 148260697.4 224374247.4
4-Hydroxybenzaldehyde 307645.2946 496704.9811 311886.7921 532030.7397 306309.3758 426589.0134 116581445.4 119755262.8 128223297.7 90310741.62 112763838.4 126769017.8 122281761 128191446.7
4-guanidinobutanal 9420010.031 7566452.88 6437535.964 8320725.686 6885153.077 8756986.388 83091989.14 112646652.1 113388834.7 143766161.1 104003179.1 109013670.8 106911307.1 140704193
4-amino-2-hydroxyamino-6-nitrotoluene 1714904.385 5676484.873 2199424.243 6289480.681 5740124.168 2075340.27 26341291.89 17806039.42 15944046.7 118496112.5 13431262.01 10470574.95 14560145.72 18618267.09
4-(Methylthio)-2-oxobutyric acid 714688.7626 578965.4095 1267603.212 1233584.736 1299363.525 1561193.63 511696240.9 883036349.5 807663026.6 412230274.6 678207863.5 772978922.3 688250943.2 522778354
"4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" 7804527.678 12160192.92 16644551.92 11669532.55 17024891.85 12859859.08 37783945.2 72059160.76 68680731.85 114873080.9 85561456.6 86791808.31 90687269.39 218386214.6
3-ureidopropionate 911103.0504 345798.6105 218174.5473 470407.1973 228769.2363 567164.9116 257375949.5 176831271.6 175578058.7 290242225.2 289641252.3 218980139.5 218924138.2 358502988.4
3-METHYL-L-HISTIDINE 28270448.69 48947387.16 12304871.47 52644944.68 14448019.86 33450947.37 1110316510 1539927801 1668805268 968388512.7 1397485546 1790436464 1368256864 1348974702
3-Buten-1-amine 12988371.16 25957446.96 2918593.157 48251219.33 15051038.06 31917256.6 612359321.8 611759684.4 590790691 638460663.5 577516685.5 765926986.1 672605571.6 758002790.6
240I539PWQ 1420029.913 917054.9382 1901044.509 2564951.46 1810506.685 2429321.174 10855924.15 13917089.93 13003143.1 14683730.56 14536452.11 13719546.51 13917882.52 17759753.78
2-Methoxy-5-nitrophenol 68763199.07 63897452.67 178226739 24414206 125326057.8 52567361.01 416483169.7 218166610.5 178444720.8 193809929.4 290890682.1 488907204.1 240157007.3 1492868388
2-Hydroxycinnamic acid 591758.6743 503820.6031 1359943.18 539652.4261 983299.6418 1218148.079 355526906 380846856 392600276.5 321069763.4 348532316.3 392716406.2 382734992.2 425868557.5
2-formylphenylformamide 875824.9017 1287708.239 545050.9323 2034021.629 748419.6915 1549297.833 459224802.8 300381340.1 320041589.7 59971996.55 403747905.4 348464189.3 181674709.3 316317402.1
2-Amino-4-methylpyrimidine 23987370.92 28455722.54 14890166.53 31187488.37 14840927.79 33023959.39 594494230.1 903549741.4 922271493.2 427099096.6 640752988.7 870706840.6 831700613.2 1147006869
2-(2-Ethoxyethoxy)ethanol 7933632.42 8416003.361 14246684.18 3763309.862 11451175.96 9861699.185 29947936.99 34312385.6 35107237.15 44533368.26 45330821.6 33470449.43 36009044.4 43847218.26
"2,6-Diaminopimelic acid" 167559.3189 417272.0903 257593.9973 244145.7739 182563.2564 206946.1543 205611650.5 277750657.4 284346975.7 291627796.3 322113250.1 284961369.3 318634818.7 304730959.8
"2,6-Diamino-4-methyleneheptanedioic acid" 75542652.66 77023628.22 115632320 103570774.7 114222118.9 101217341.1 114403052.2 1503386781 820517309.8 257403782.3 1811568871 3126414669 2259435064 10755562815
"2,5-Furandicarboxylic acid" 91994.88157 117459.0865 81338.45663 106889.0821 107798.9779 94656.49933 6775539.427 10028737.61 11765158.16 14457675.89 13218996.95 13373345.67 12798801.2 8660938.506
"2,4-Diamino-6-nitrotoluene" 10694465.37 19512812.65 4983370.437 17615252.79 5867528.446 5558312.938 62849174.36 79483246.62 83841155.87 86547419.75 66940948.75 54893687.6 75314193.5 87685963.23
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" 2434800.134 2112436.167 1272108.586 1880922.199 487745.4374 1373122.165 256704048.6 306689248.4 307507502.7 374460016.2 343018839.7 352571458.3 408494735 607086298.8
2'-deamino-2'-hydroxy-6'-dehydroparomamine 160523.2282 197613.469 262795.7758 601167.598 286804.5034 193193.9729 9868193.019 12312666.39 14408518.25 20159166.06 12458546.09 14431143.86 16895193.99 24051503.62
1-Methylimidazoleacetic acid 34443391.04 47980693.94 13421511.6 65656483.16 24196021.68 6359183.799 32384022.99 209565267.2 92314114.57 182019862.5 214173946.2 163844584.6 218264967.3 296462539.5
1-METHYLADENOSINE 4533700.507 7725572.615 2000600.022 6410882.532 3529189.048 1613146.694 118751193.3 134441227.5 151155993.6 182583592.5 149721870.3 133452121.6 129857177.8 181589307.8
1-METHYL-L-HISTIDINE 27518786.28 36754334.55 9800327.577 47156266.3 13488821.38 30445219.97 1254567823 1679576031 1765212446 854834833.8 1834327121 1990253091 1514882916 2073143115
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 910726.4748 1399965.809 541746.5086 2589981.765 843633.7935 1652261.035 67555708.34 69341829.01 77750430.34 112653592.6 64744650.76 101991930.5 76545147.07 33848479.34
1-(sn-glycero-3-phospho)-1D-myo-inositol 122138.0819 172630.7769 137747.2414 159838.2727 127912.4721 165220.0904 16213759.75 23463486.8 24770723.8 47929177.41 28911244.85 25454085.92 33018712.5 25614101.01
"(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid" 45811657.67 48629304.5 124795394.4 17780935.43 94084915.9 45097565.08 322034344.2 167358974.2 141457675.6 159768298.4 224055185.6 352582064.4 178842598.7 1058410251
"(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (RT = 2.169)" 11042342.2 15540256.84 28612292.28 6309604.158 23469712.43 11594216.21 82334698.97 127280191 72877625.89 88179728.55 160735528.7 392367224.8 149226578.2 1129705141
"(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" 10123806.12 9457694.829 23004675.29 7822419.974 16728739.61 9308143.395 73739490.04 94480327.03 71950532.93 44637462.25 109129490.6 167650452 105125317 436879809.4
(2S)-2-Amino-8-hydroxyoctanoic acid 326471.2081 415357.8606 326025.4523 436173.1084 345893.1026 380240.8235 26351231.86 41199733.79 35687221.45 46602801.62 49522152.82 37439953.17 37628210.82 35057883.1
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate 710011.6851 1051202.543 448268.9097 1773201.967 730932.6529 1146850.953 109404479.6 176475119.3 170794978.9 332441190.5 90008306.43 195520916.2 224649805.1 25122149.36
(2-butyl-1H-imidazol-4-yl)methanol 67147904.53 90992904.26 34963920.04 196813016.7 65695902.57 306248020.8 7197008.923 239864237.9 266788589.9 503189515.3 270748518.2 518636463.7 558291744.5 842619182
(.+/-.)-1-Amino-2-propanol 567465.3716 1235208.345 1181894.861 1153681.135 1529929.938 5606757.151 507072273.2 590361350.8 452429016 539076041.9 978176077.5 642267229.4 793551393.7 987042361.5
C10 H13 N O8 2249000.368 4377402.917 6199036.629 8692851.191 5411429.458 9550977.178 20311806.11 45447632.07 6913626.405 54338909.93 70929561.52 45024948.11 60321865.14 66505433.52
C4 H6 N6 O4 129937.2252 178913.7064 150640.1303 189327.7235 139021.5818 147573.8639 265724714.3 361136976.2 307795808.7 86319830 110047088.3 142870132.8 187792467.3 239675317.5
C6 H10 N2 O 125655392.1 184062470 79274863.96 389134104.8 97915387.34 425333955.1 134604042.4 1516722415 1477436807 847413273.3 1359964500 3345297055 2169894330 4187137748
C7 H12 N2 O2 154415796.1 283364159.5 44915570.62 368408176.9 87594453.93 107015431.9 66150574.51 872243384.7 540269143.3 286930384.6 877461307.2 1282077791 985741479.2 3713210903
C3 H5 Br Cl N O4 610995.4496 2562725.945 2783407.562 18555713.06 2347438.152 7168421.681 18061774.42 6673595.523 23794145.75 3467995499 138202688.6 18799936.56 1162272483 16081915.52
C7 H11 N5 O2 104552.3415 149668.4164 114584.9106 158380.1551 110470.3963 127879.767 259619654.9 457937966.7 344659739.2 169103019.3 104637264.6 134241310.5 204006148.4 57678734
C6 H7 N O5 38027635.82 57555771.15 86161906.96 84391824.55 78644946.05 106279079.6 270715096.5 276362165.9 239672217.7 526176490.7 350858575 286349129.2 363582581.6 347807330.7
C4 H4 N2 O 1697095.701 1958748.621 1698306.216 1651619.061 1298154.391 1162550.773 332229014.8 126860006.7 99205073.5 254376913.3 116430351.2 51371465.21 68952557.27 104628395.7
C8 H18 O5 82503802.94 810387967.6 142085982 41088825.88 243200941.7 129311709.3 266764200.2 803585351.8 1000890854 935790792 1186680077 963920974.5 1147334194 1306373368
C10 H24 N4 O5 P2 50506627.2 61495583.14 120724134.7 23092003.68 102704488.5 49654989.32 277095310.7 185150515.2 150704421.9 214924580.6 231374243.9 344257098.5 178904688.5 992988407
C6 H11 N O7 150709.4089 232500.9877 1947225.385 1890909.648 1812094.366 1898559.8 150579179.5 221579174.3 239578894.5 301378062.6 283768705.2 293635658.7 272527058.5 191305069.2
C9 H15 N3 O6 399404.9047 1956160.232 297544.453 1714581.036 2115544.213 356659.3433 146557951 255235460.5 218536471.1 286421494.8 232476855.3 204117505.4 240222351.5 332233421.3
C11 H17 N O10 48851826.18 71994565.91 91455432.05 60778151.87 103758140.8 79068157.99 336010739.2 283636928.7 303236280.6 30684104.64 346218647.2 244894865.2 305451209.6 639759599
C9 H14 N2 O5 11342130.46 9448725.544 5914562.044 7944720.014 5898608.344 6143165.335 109622853.7 151057011 150567081 228725833.6 126243636.6 172182746.3 250259124.7 220313709
C8 H15 N O8 10708986.59 11182871.09 26744876.26 5509423.801 20302154.53 9872539.286 100969752.1 32954571.99 28388051.1 52012101.62 43130809.43 34861513.06 30473167.56 60638095.16
C16 H13 N2 O6 P 7232685.186 2096674.739 17628282.85 3958275.481 20461669.64 4369820.145 42518086.26 42604747.82 46632342.15 2343132.105 44108806.97 57519154.3 44035568.81 159367501.2
C10 H19 N O10 9227325.401 15197451.49 18285697.18 13091021.49 16940920.22 14905376.06 24816692.96 48420514.33 45940823.56 268119795.1 53180036.53 52641023.28 52090556.3 149753886.5
C6 H13 N O8 6426927.049 14788261.39 9942627.62 13748391.16 13970460.73 15349664.69 15937866.05 52366295.51 44801812.24 370325042.8 58913357.11 41015545.59 58310737.58 132252780.5
C5 H10 N8 O5 38819539.77 29238862.78 72499518.13 21690010.82 66102913.99 39849219.2 198621473.9 124747493.5 117623857.5 99633008.96 135165154.1 66603497.76 118580107.3 191158549
C6 H11 N O7 (2) 11160542.72 10083377.15 23612001.44 15917566.97 21180461.32 14548740.58 67263618.88 71171968.83 68290647.87 108083752.1 82380629.79 83424661.05 81970110.94 153781676.2
C5 H4 O4 977361.0227 3667566.477 9343381.885 4739230.711 8609944.416 4375245.373 61197278.89 58644804.63 61840843.68 11719763.65 89777197.17 91750636.99 76338022.46 91498974.97
C8 H18 N O6 P 141252.1854 264837.1214 231246.7676 435487.7769 229128.1364 170000.7606 30429548.96 17258606.69 16710038.22 205860707.3 12256731.87 1561142.203 13962448.18 14026017.96
C6 H11 N O8 2035148.897 3869271.083 7301669.761 3256899.44 5622987.78 5987073.479 14555411.66 22450357.55 28494922.72 225763151 32201874.91 22932731.11 27162896.31 21123329.53
C13 H25 N O3 8323758.878 10403895.6 18899447.84 4633644.014 15854429.44 9462880.848 49299595.28 34108273.74 31423176.03 84509776.34 58346162.32 41075106.94 50111854.27 237602786.4
C7 H12 N2 O5 5101129.861 10410635.14 10216399.99 7447174.937 7472767.728 8708516.597 98021743.35 169452513.5 139801465.2 238158482 153231944.9 127648649.2 153045407.9 244529675.8
C4 H2 N2 O 4357404.846 7465130.322 7263178.873 2727495.191 5898113.556 5740906.705 4484222.69 91804240.99 64556320.66 84657326.57 112884575.8 157358424.9 111262755.7 376059352.3
C12 H16 N2 O9 1331729.291 2647335.847 2115413.691 2854648.61 2568540.672 2697162.815 52374185.09 156156705.9 189410335 177297936 196330243.3 105865194.1 145220391.3 90851015.91
C41 H86 N7 O4 P3 526094.8501 778905.8348 317161.7506 1313883.197 541596.5856 849778.0992 56403075.93 64936379.18 61131525.94 114327475.6 21639396.2 81332311.17 98407089.99 4088947.311
C7 H11 N O6 15622117.65 16641730.44 40789466.14 5263185.743 30462817.56 13829185.42 125854810.5 59014581.35 42732892.73 57973599.86 67131438.54 116371878.2 52442541.27 412430863.6
C9 H19 O7 P 10724957.97 11051564.14 23040589.01 10891726.29 17429072.99 13806519.48 28693868.79 47391078.63 37395522.4 34940254.27 50843860.05 56078840.95 52367112.95 176570819.8
C8 H10 N2 O7 686286.0469 967553.7597 861443.0862 817284.5005 561815.61 1111665.12 142339.1628 4007173.916 2829032.1 162539294.1 5104475.179 5155994.182 4856135.722 25302028.86
C9 H12 N2 O7 2578611.688 3969746.28 4542559.188 3445388.081 2116429.587 5512575.347 536853.2118 13332660.31 12231038.34 173718617.5 12422252.2 12301194.87 13464964.07 31682120.02
C12 H28 N8 O4 120944.0825 178586.4003 153292.1613 165464.9705 159218.3337 166141.0838 104866124.6 89965992.96 94078722.31 51302020.92 54535846.18 64383800.95 79376760.74 6969673.709
C6 H10 N6 O6 260185.0544 230811.5094 187417.0982 228352.9769 170753.982 298503.5012 54302319.12 58853222.43 62005076.84 64433652.03 67120314.08 65974478.95 79501516.63 66029387.84
C6 H11 N4 O3 P S 156501.7873 190020.2085 248345.2487 206254.456 265713.4806 187421.9551 35854814.78 67814379.26 62314893.99 23668564.49 30502038.5 31473664.21 49789630.57 34684964.41
C11 H12 N6 O 7506254.007 11238387.83 10009892.63 10361338.79 9692395.78 1450857.449 56251004.48 90057987.85 92687650.8 108450185.2 100714154.6 109819744.2 105350712.2 127558424.3
C13 H16 N3 O P S 7080923.958 865497.5041 15296181.37 8286360.112 8935849.718 11358889.29 26124096.78 47814149.36 43582717.66 18931790.8 47609122.48 51476137.58 50473914.35 150614767
C10 H15 N O9 28491075.52 33435265.98 46121967.01 30843411.32 34466831.24 19695884.66 77839627.59 128154475.4 114080629.2 60191086.09 134346378 112359857.2 122435511.8 336263805.1
C6 H15 N O6 178628.4632 298620.73 267815.529 287848.3661 272985.009 282339.3801 39597219.7 60262553.65 57318379.53 74940681.69 79216966.76 48986188.82 59876370.41 64557737.77
C7 H16 Br N9 S 146611.7803 209877.203 160680.2631 231308.0192 154910.5572 188384.0879 32532664.82 36867399.07 44972163.14 75110603.81 55340409.34 43688985.14 49063491.48 15539700.97
C11 H11 N7 1801573.617 1359502.737 624873.4399 1344756.576 365550.7736 664836.4122 1696708.971 27647161.55 23269122.16 53912744.51 27153916.39 25317151.76 21496292.39 65511216.75
C5 H4 O4 (2) 9178525.5 3348260.946 26283396.13 12299294.73 26589356.43 13204542.91 50799734.99 49456354.16 65595580.91 2857251.462 57404154.04 66885681.13 60968593.52 172703772.5
C9 H9 N O7 1324276.72 4597547.606 3396451.243 2178072.715 2275878.822 2060411.577 3294065.562 9871629.784 7890968.504 111728027.8 15721722.05 6760337.792 10111836.1 30685169.18
C10 H22 N2 O6 S2 225937.4891 296904.2244 243979.7631 308100.1426 238001.6137 254805.1221 18242643.79 41530082.92 37740874.71 10127837.74 21486547.35 24310094.06 21338611.36 3016736.344
C12 H18 N2 O8 16939645.52 20992173.24 29549055.11 22873774.41 27879824.65 24320171.67 37116942.37 72379684.62 78964947.89 21252894 113732314.5 80616013.78 87906031.87 241863569.5
C9 H14 N2 O7 1574780.36 1822695.029 3256837.606 1473991.604 2786071.404 2119460.077 1568998.438 15463882.55 9826035.535 19809912.93 17408503.23 29868907.31 23723385.11 156465169.2
C4 H6 N6 P2 989449.9943 6221307.509 517414.6891 24051840.05 1180047.611 1736335.18 727939.1962 10312034.63 13111699.76 65586404.74 39320827.67 13407217.14 135856436.5 24878487.56
C11 H14 O7 S 2540684.208 1127257.702 4186838.983 1575896.792 4721602.399 1860129.971 21412370.56 15994674.34 18133005.45 1179137.034 26178896.27 27804261.43 21957526.4 39038463.93
C9 H8 N6 2064097.239 3971932.109 2598589.753 3871937.927 4976494.707 2925814.284 13211447.88 25979576.05 20857839.44 44751235.11 27121698.97 30921500.25 24973592.62 54046858.31
C6 H2 O4 93030.5489 118781.4268 82254.15521 108092.4266 109012.5658 95722.13084 27424202.4 39728815.05 44815267.37 57757227.66 50811787.61 53616136.95 49629588.56 32151643.27
C11 H17 N O11 10959564.17 18538587.93 23140153.23 17941212.37 22852159.29 19019223.97 46153434.32 70633563.9 71960883.05 108375815.1 80588438.1 76404269.87 81403714.37 177981477.7
C10 H15 N O8 6859748.096 10373384.71 13296565.41 15665364.31 14109198.76 10427893.84 30767735.99 53156975.1 44385097.94 82168957.62 83140593.68 50977408.01 50388196.39 238092567.5
C6 H20 N7 O10 P3 148536.2364 214025.1507 162789.385 234344.2154 156943.9447 190856.8558 20018131.91 24704603.58 29510102.81 43939787.66 32149593.71 25343690.91 30168552.67 7568701.912
C11 H20 O P2 S2 8160088.121 14926419.54 7651148.67 26716159.79 8165057.698 19676361.15 39576718.36 32512200.4 41845240.72 66704741.54 55627466.28 36690098.89 49148366.2 53289134.8
C12 H23 O7 P 159815.3871 203596.6085 141618.0432 204647.211 146551.026 151970.3972 35423263.19 49602904.81 48966522.7 44104864.29 43241886.76 42248569.94 56592454.98 24745091.57
C3 H4 N6 P2 1950935.322 4501758.837 926264.3528 20165425.38 1563395.59 1506585.864 631619.3531 9012770.177 11256684.14 49488918.67 56773925.29 17371475.57 108770923.9 19566178.81
C11 H29 Br N8 O6 855265.2883 1315132.095 601876.2891 2073755.891 755902.5266 1222148.19 65642808.75 19454455.33 17331667.21 45044589.87 17668414.96 23219430.12 24761848.96 44563701.85
C5 H16 N9 O4 P3 1639663.235 306754.0221 3943831.015 863713.8682 4894925.427 852421.2806 10179867.47 11150070.86 12092253.93 2111503.016 10416069.93 13683058.99 9504164.174 37070708.98
C6 H4 N10 O 194221.5134 254648.547 206526.3221 261675.6629 189895.7387 217049.2763 26285401.7 23195365.42 23070192.61 22833192.63 30619476.39 25940481.53 28515164.67 33774926.29
C12 H17 N O10 14279237.4 11820294.19 16491187.73 10982320.05 16342228.54 12704533.17 72227926.33 51996640.84 52779947.08 67144421.04 39773709.82 41701522.64 54954655.15 99765813.37
C8 H14 N2 O3 3616410.825 6328130.474 2566207.084 6510638.944 2684611.23 3436452.878 21544925.93 31895425.58 30117463.02 43288362.3 41300508.92 45841376.95 40918538.56 56649022.62
C9 H23 N O P2 S 6859748.096 10373384.71 13296565.41 15665364.31 14109198.76 10427893.84 30767735.99 53156975.1 44385097.94 82168957.62 83140593.68 50977408.01 50388196.39 238092567.5
C13 H18 N6 O2 330141.8347 414784.9711 399075.288 1293250.054 395419.0493 1049696.582 44108187.97 52648887.96 54979991.24 20254376.66 32762367.44 16401894.84 36688816.63 19980968.32
C14 H14 Cl N3 O3 967114.7327 857931.8998 3232709.323 1040658.958 3372960.769 1321859.207 16873789.61 13137357.74 16323816.07 1121029.385 21846651.11 24123829.49 17287907.89 29755820.26
C5 H9 N O6 1689550.633 962671.9293 5696053.29 2198537.621 5175575.932 2432993.46 6952537.004 7585478.537 4197796.963 36381379.05 10965196.68 9709010.846 12512785.08 20827608.02
C11 H15 N O9 4324473.023 6543221.811 7493154.787 7077836.944 9035709.404 6216284.387 22135501.07 50501500.46 48547362.52 49885373.58 77182998.11 37269886.4 45646407.27 65310579.62
C8 H17 Cl3 N2 O3 S 1518661.061 1649130.169 4372114.003 1358945.083 3417501.343 1015746.328 25889382.23 12358872.03 12452887.37 15926064.01 22289862.07 7591826.242 11863565.49 24846391.58
C22 H46 N O8 P 441369.3064 628942.5165 259756.9586 1124957.507 361183.8656 745953.0101 17156490.4 17801744.34 18364778.97 22016232.13 16765022.62 17809568.44 19370731.32 7964438.042
C8 H8 N6 O 467193.5759 921641.8967 5698830.309 1522712.405 5271310.333 4246893.338 15206075.98 17122147.51 12703031.42 20164566.86 23905485.41 34010133.98 18250960.4 73994653.24
C8 H12 N2 O5 S 162939.6577 209370.72 166210.1935 209322.9041 170043.3924 166631.0337 29366209.75 19102543.07 24058430.46 1387846.962 22130512.54 37180099.24 37545767.24 18948633.46
C9 H16 N2 P2 S 5433951.893 5645746.958 8652115.698 5342850.128 8748270.662 6564148.683 22636743.33 27811537.93 28177773.88 42617243.08 30286440.95 29937456.33 31675865.59 60575130.87
C8 H16 N5 O8 P 8987452.45 20747877.63 18542922.86 11213375.16 4208787.609 3831717.812 43618186.89 38922340.54 38298477.78 4638007.226 50303559.75 47468940.22 46323159.71 150733487.1
C12 H28 N4 O4 136302.6479 174301.8222 125363.608 153251.3264 140917.576 144556.1499 38093707.63 54890285.71 53009764.31 42473882.51 47157963.96 57441195.02 56940765.38 44673865.13
C6 H21 Cl3 N10 O10 125210.2058 178684.1899 137225.0495 197542.9575 132297.5733 160884.8236 14768528.74 18659005.03 18437828.48 23493119.03 21775015.38 17605837.08 22628388.52 3541870.132
C24 H20 N4 O4 P2 2730088.066 2426892.516 5584511.955 1438348.454 4699189.273 3161868.265 20232331.51 15696547.04 18237620.34 2244685.824 22120296.44 21967686.43 17728984.45 35481908.72
C10 H19 N3 O5 129891.6149 187190.7796 149905.7614 173930.7761 160523.5235 158283.8097 22388913.35 31059539.73 32004933.66 41566707.68 28595227.51 28869020.92 40977898.91 51892526.85
C23 H45 N O7 562860.0984 865172.9229 794933.3811 1489315.497 2854843.169 4219852.151 2374723.247 6539422.752 24618786.66 17839711.38 24934860.35 20072773.41 36849120.66 55487478.92
C8 H17 N3 O3 429742.8438 651698.3543 258830.3623 767327.7217 334439.4458 475331.8826 24819296.26 32531399.08 34865956.52 37422464.02 51882697.3 39685874.38 30104282.08 32187550.23
C8 H14 N2 O3 (2) 2641254.814 3762932.133 1790990.387 3852865.573 1839950.217 9531124.375 23082797.4 35329624.71 29988997.84 50573423.07 37613446.81 32823656.72 35537898.16 35836899.93
C18 H43 N8 O2 P 517501.2979 783949.1768 775189.1438 1369297.104 1470384.615 4427191.031 373553.52 3504682.136 25465992.44 34107174.06 17247133.62 10914718.32 22689404.99 19878283.62
C15 H16 N3 O P S 216162.7047 916174.5409 2142709.902 648458.4523 1386295.696 2876337.899 14553254 39205678.3 40358862.98 28169817.63 52610560.46 28345547.02 36601773.52 26237338.87
C10 H4 N4 O3 1703299.79 2174903.001 4597253.788 1050412.924 713007.3286 3245936.23 13258663.53 14998983.93 19230682.02 1201358.847 19875242.71 17615942.99 15696823.41 18929031.69
C11 H15 N O7 221278.118 205769.0525 171679.3848 226780.3804 575660.8028 215856.9794 16967881.09 19380450.16 19380335.03 38443272.45 25751433.94 23541114.7 22370174.21 16849914.67
C5 H4 O4 (3) 94390.49725 120517.8092 187357.0131 109672.5539 110606.1441 97121.42553 16748738.57 23919122.17 26504016.22 39762387.61 29753451.69 32203756.86 28194480.16 20058272.42
C10 H7 N5 O3 6793998.842 12195151.44 15055316.25 12400413.3 15223732.16 13404948.49 22445082.82 39421102.98 39741295.98 62474875.26 49124778.28 41627761.08 43021141.72 128184816.4
C22 H19 N O S 282019.113 501608.8834 282179.0424 919092.6301 644396.0309 793462.2684 17118160.5 21606754.37 20125905.74 26822291.46 25306041.45 24112368.43 24902629.99 35438788.81
C22 H28 N3 O5 P3 1865175.277 2243276.908 3875671.207 1404709.085 3719819.999 2270082.48 15124321.44 12786357.76 14653583.02 2350983.047 15864582.29 15903268.89 12923273.39 28232565.11
C15 H11 Cl N6 O2 S 4209078.935 1857645 4178889.812 5687639.047 4955688.799 3986316.588 22963233.29 16377920.9 22978929.22 2439238.575 33303952.78 28011572.69 26537393.88 38267608.22
C42 H84 N O7 P 511850.324 742594.7954 308574.2899 1278308.541 526932.3351 826769.5366 1347365.146 17478447.67 17126731.11 32881339.47 4084953.75 17904916.52 18719516.03 3972824.889
C8 H8 N3 O5 P 119760.221 152909.8784 114417.2844 139149.6992 140334.2142 123225.1522 22013911.7 26241931.52 32994861.6 47233223.75 37354366.58 33216334.03 41031815.17 21326378.8
C6 H16 N9 O5 P 190008.1676 233911.1514 311066.1576 246772.1607 302071.4753 228679.8813 11525931.62 18552701.24 17980003.48 26190054.29 16892864.47 18896990.63 25651642.59 18505333.64
C4 H10 N9 O2 P 240808.704 783190.1114 954317.2103 148332.8697 931713.2115 922519.7903 16652008.38 20232094.33 23292758.06 38830727.49 26762451.74 25909100.69 26779480.28 29029384.29
C3 H2 N2 O3 P2 183153.7521 244325.3245 194954.4575 234671.5728 202450.0096 219794.734 28159553.08 44309610.07 40786530.76 59448180.2 52228674.02 38839321.12 42914201.18 49718251.31
C15 H30 Br O2 P 4315006.051 3969207.278 10980369.97 1449159.509 8179766.767 3811602.906 22389898.97 14179412.96 6594144.258 8287797.906 16958270.76 15552415.23 9338979.449 52179601.66
C6 H11 N O10 1079921.404 2463678.296 1106965.583 400355.0558 397839.3833 2553492.29 11900436.97 13529916.34 8213151.574 3448375.216 18235740.55 16439030.55 17118446.99 19454697.96
C14 H40 N10 O11 S 236418.1025 368716.6843 232262.9219 394939.8893 227381.2056 273221.9492 14673893.33 15213790.03 12632992.87 21689123.9 26443064.89 10551052.8 10731125.22 16112427.8
C7 H3 N O3 136307.1106 181444.3265 145549.4601 162588.4252 141045.4361 149223.4482 15212623.68 12389099.21 15513174.68 18237984.52 3584721.92 14313256.04 21249874.62 9574556.087
C3 H10 Cl N10 O2 P 158197.9866 227479.595 173022.9519 249075.9942 166810.0448 202854.8519 9990655.559 14373307.04 14752838.23 22626576.17 17189181.71 13336144.83 15390493.41 4509495.746
C15 H16 N8 O S 232656.8445 264073.4523 221734.5244 244931.4127 239593.2154 222550.6905 19657268.29 24435181.69 22999646.46 19864133.73 33297017.29 25496428.34 26819776 31152259.09
C11 H19 N3 O7 S2 148808.7666 203192.2927 182164.2768 194646.8716 189968.6891 199569.6247 17228145.11 25195396.66 26655093.8 17332463.06 18111823.53 19147868.69 20580958.89 24719168.07
C43 H74 N5 O4 P 476771.5685 691702.3762 287426.6974 1190701.929 490819.9607 770108.3506 13417608.6 5720935.357 13216085.13 22669279.57 1920374.195 13281132.42 17709541.86 3700554.371
C4 H8 N4 O2 S 123649.759 177006.6874 135514.8663 195081.0553 130648.7993 151238.1469 10014089.71 8099471.636 12660651.81 23267090.07 17002763.45 13886882.31 13337365.37 3924959.247
C11 H22 N4 O S4 370354.4207 457360.8305 404647.7478 452018.4413 392125.9345 411775.2202 28246704.46 46172520.2 40626910.42 10414832.11 29454952.43 23664373.6 32573254.5 63767571.34
C13 H27 N3 S2 176023.8652 344480.3027 191394.3516 299378.8398 178878.059 216860.0137 13629080.34 26038484.35 25739952.73 30843003.71 24900541.49 24885457.58 25281319.78 41344460.3
C7 H20 Br Cl N10 S 118472.4992 169068.9861 129840.8103 186912.9415 125178.4872 144905.7514 7959257.507 11467467.61 12047555.8 19399868.9 12435385.39 10704368.57 11785081.81 3480673.539
C28 H52 N3 P3 S5 414775.7014 639041.3157 3494534.841 1000685.125 659868.8036 1063053.426 7045425.736 12388085.51 7670041.471 7581749.868 7150897.523 6220705.226 9113811.953 7151371.233
C35 H33 Cl N3 O P S 1585792.649 1004955.455 5474116.465 1090452.157 1837799.266 2601378.15 11421883.66 13120119.17 6665727.9 6636856.646 10782907.05 8816745.719 4215062.137 11114782.19
C13 H15 N3 O8 235306.8605 375888.3822 343707.1338 362328.6857 343619.458 395384.2717 13969417.95 28096801.87 29901009.78 2776371.687 27129722.68 19085484.61 25523356.91 21686634.75
C8 H23 N4 O11 P 65041.14657 99787.29916 68726.4704 92036.01983 63862.67907 82287.33857 6433215.78 6938350.401 7813832.506 5494341.877 11846635.05 8744692.522 7814911.723 5915843.891
C6 H19 N9 O3 P2 331607.1259 486405.8211 694041.542 651806.3971 351138.4379 635108.4208 9354988.518 12129679.62 13024111.43 37336008.62 15844359 13649668.88 18131010.36 16588766.53
C11 H21 O10 P3 90431.43988 118636.9214 88771.99113 99893.96395 86840.69728 93516.10099 12287790.93 13524115.19 12580247.66 19573884.46 11453640.51 18087149.71 16348029.39 16385824.7
C16 H23 N9 O3 P2 S 254297.1802 427965.4476 370158.6614 431465.1697 375262.5546 405985.7781 14579817.44 27111138.41 24493891.91 17640047.87 16695203.1 15483848.21 16245122.2 23246858.64
C8 H18 N2 O2 1453417.115 2401120.354 495003.2678 2366505.374 2597425.039 2575716.149 18577697.09 35504614.43 33726420.58 30370130.75 32367340.5 38845435.29 35304359.31 49218107.61
C22 H35 N5 1037978.701 1595577.522 617442.6162 2951869.725 1057482.1 1883124.967 18573705.35 8864543.159 13451406.74 28860154.22 20071802.12 28780597.95 10037441.73 13400786.25
C21 H25 N5 O P2 182821.5225 242999.1458 208255.199 236995.9764 219348.2697 213737.6513 8876559.125 14392085.32 14877835.23 9083840.621 15040845.66 19611516.23 18951661.99 20919853.15
C5 H2 O3 85932.594 109718.7563 75978.40718 99845.29507 100695.2304 99834.98211 7923000.926 12016232 13824745.42 7703523.886 15997508.77 16189841.71 15192313.22 10533467.62
C3 H9 N10 O4 P 2025019.379 2307313.461 2677065.958 6226218.683 1976429.941 3997519.686 17937402.92 14800252.73 19387621.26 4265592.1 28465757.78 19933078.43 22250289.76 24092419.83
C10 H18 N2 O5 P2 S 169677.3689 231687.5168 207710.5798 221943.7052 228516.2457 227556.814 7994736.197 10717351.62 11339535.76 21969967.35 11735537.85 11373748.44 13225496.31 11148886.98
C6 H22 N6 O6 P2 208738.9485 274303.6397 225407.8303 284647.3157 219884.7424 235409.1544 5046845.233 11045827.88 8839734.126 5906728.346 9038094.103 8951975.603 8591324.464 6360562.438
C13 H11 N5 O8 4554236.631 7599003.383 8033212.444 8185365.58 7997410.861 8289475.079 8263935.271 37827211.92 26008576.44 7925045.206 27000716.38 38449412.65 43456861.34 48186420.83
C7 H17 N O7 P2 632209.8314 168042.5105 1020545.189 177823.7488 1157574.669 422577.5117 5169203.92 3251144.851 3736615.999 1161410.209 5723024.055 6643204.916 5058311.394 7805701.323
C39 H84 N7 O3 P3 523582.2368 759615.5082 315646.9955 1307608.13 539009.9366 845719.5845 6486738.752 7968572.68 4778609.477 12344201.47 1466635.284 6520757.559 9974770.35 4063884.391
C14 H35 N3 O4 P2 125214.0156 231606.7409 113141.9597 293929.5169 133249.8884 130801.6338 11587532.85 15836389.05 17132688.53 15314011.98 14880908.54 18011203.94 15908567.79 13815249.67
C15 H24 N2 O13 2046387.738 3336684.655 4022059.133 1716822.098 4411543.457 3918067.409 12707107.7 8401086.935 12626477.69 18570823.77 13051508.81 12097488.11 15220654.97 26893200.09
C2 H5 N6 O9 P3 S2 215894.4189 305366.1073 246908.8877 285667.8053 260698.3825 262708.5977 11115195.16 13645362.89 13831347.61 23907164.36 22991935.09 13537861.26 16659519.09 6388231.07
C7 H16 N2 O4 P2 160816.568 213167.0713 189714.784 215896.8453 192384.4583 192386.2538 6565460.523 13227511.3 13497605.19 13669554.31 10072782.61 11444802.87 16153873.51 12183763.98
C7 H8 N2 O P2 S 153640.3121 193420.3835 144729.9236 176014.7118 177513.041 152464.5102 12335656.77 15334417.78 14816063.03 21247411.33 13480603.41 16857195.31 16313528.07 21274768
C16 H11 P S3 97060.97036 123927.4699 85817.70413 112775.3833 113735.3863 99869.16141 6799168.573 7761789.623 10308747.28 11965948.4 12486813.19 10184332.93 12019024.12 6482754.48
C22 H21 N O S 120737.8148 194916.6459 149410.6665 184532.3318 180167.5577 202354.9849 7470504.23 12334788.04 10087601.91 14426930.18 8283817.513 8382455.042 10800766.62 12501845.59
C11 H9 N9 S5 92779.79127 118461.2594 82032.44463 107801.0706 108718.7297 95464.11823 5223988.894 7567165.641 9314585.641 8758952.464 11218141.92 10013968.21 10376291.86 6245732.243
C7 H21 Br N8 O5 967353.5894 214694.4195 2395203.321 284627.5851 2801561.877 535072.5899 5695624.623 5361608.129 5381934.697 2265959.443 4375014.754 7023188.818 2475585.541 19490912.72
C8 H28 N7 O P3 S 147484.6087 220693.9414 184565.9194 211412.4739 193167.1006 216759.2406 7132395.966 9795335.306 7517798.406 11835707.93 6778385.376 5506147.208 8156915.764 12999258.59
C6 H14 N9 O6 P 1402004.279 1686473.13 2261644.298 1551828.597 2142080.731 376385.6258 2808531.913 6128154.16 7338435.598 1620675.848 7934796.464 7654597.799 7247658.329 20504786.56
C10 H17 N O3 S2 670781.476 824567.9262 131281.109 964581.3072 1901490.839 958648.6924 5296676.086 12772985.58 13763859.72 19965813.08 15082090.96 13600711.57 14155095.89 22616220.29
C11 H33 N8 O2 P S2 115031.8068 182226.2654 140256.0733 168841.6686 142159.3761 144264.323 4529267.761 2650741.473 5657837.856 9048648.602 5805760.514 5071337.296 7728288.405 8797538.683
C4 H13 O P3 S 100824.7754 128733.097 89165.64382 117148.5577 118145.7875 107518.7761 4152518.735 5809974.251 7747884.616 8861217.866 11088505.45 7075171.975 8756507.061 4757100.233
C9 H22 N8 O3 P2 225460.2499 379434.7883 328183.2076 382537.647 332708.3267 359947.5813 8152123.76 10004844.28 9563669.768 13070363.09 12917374.93 9992320.333 12412635.91 11991988.61
C7 H15 N O2 P2 S2 107666.634 137468.7837 102863.236 125098.1303 126163.031 110781.6706 8435200.911 8532638.161 10172130.08 13321899.89 9865271.215 13247500.12 12252349.13 10403175.53
C17 H14 N8 O P2 S3 79605.02431 109069.7166 73193.00759 99254.6617 100099.5693 87895.77601 3876079.366 4869446.533 5993639.897 6493208.162 5902746.588 7108023.25 7422635.265 3040946.848
C24 H17 N5 O3 100715.0942 134822.3545 117539.9633 131626.7818 127947.7646 127712.3896 1691872.316 5523815.285 4302140.587 3707538.052 5555604.48 2832242.963 4797525.34 3652127.204
C12 H11 N5 S4 77381.37166 98800.5536 68417.73406 89909.60853 90674.96614 79620.18788 3921897.668 4616634.415 6190569.435 6504606.717 7469059.876 5724464.4 7077535.217 2101044.561
C21 H29 O9 P3 333346.9835 197949.5504 164992.5098 301997.0153 463508.3959 158281.3632 1258837.007 4384925.579 3129395.426 650128.578 5034942.701 7185255.624 4273487.742 24445784.23
C8 H12 N2 O7 105950.6858 134182.5094 110274.7272 132343.1987 122663.241 121017.4581 4146784.194 5791012.65 5191721.947 10315098.59 4027814.74 4464059.056 7456894.397 6416470.247
C9 H14 N2 O7 (2) 160456.0693 206548.3076 204451.8816 199346.0264 579440.6278 210025.9239 3942545.048 6598576.976 6675522.963 14667353.23 6249376.472 6475521.269 7308537.197 9195834.012
C5 H9 N O8 117321.7864 149796.4845 103731.5649 136316.4759 137476.873 125111.0635 5382334.153 4971569.999 7271026.676 8486905.535 9149081.445 6470936.072 8921420.243 4643425.528
C11 H7 Cl N9 O P S3 75122.88746 95916.92043 66420.86623 87285.47011 88028.48968 77296.36068 1820669.057 3337268.994 4265612.186 3427925.772 6033307.273 4401170.589 3870794.429 2076987.702
C12 H6 Cl N4 O2 P 83588.88037 103614.6797 75210.01507 97122.12837 97948.88272 89138.54827 2986962.803 2106128.134 1806496.889 7448452.389 2466021.002 2051775.171 2520044.747 3139354.291
C7 H14 N9 O8 P 1238110.476 933488.9961 2028000.235 1186071.464 2002203.603 1209870.488 1434948.904 6972726.494 6597651.244 1041180.266 8034347.38 7268531.785 8425700.709 21926202.18
C8 H6 N10 P2 S4 105269.5546 134408.1921 93096.43954 122312.9577 123354.1496 112258.6549 2979708.069 4165656.987 4293278.419 4157629.765 4641269.574 5132945.566 4705767.076 5547904.493
C9 H4 N10 O2 P2 S2 144577.0725 182010.5181 136192.3077 165631.6067 167041.5495 146676.4216 4158365.902 4364254.017 5193830.203 6634685.008 6261771.872 4627597.207 6361665.184 3091200.847
C3 H2 N2 O3 P2 S2 60665.50536 78600.06016 57374.3161 72690.3316 62451.85667 69021.5816 440450.6506 686327.0861 987415.1178 542439.3606 888651.7248 1151088.939 460827.6361 3047262.01
C H4 Cl N9 O 111424.1588 142266.3922 98517.10172 129464.0077 130566.073 114647.909 3158128.149 4349923.144 5506779.495 7093907.005 6328567.666 5507937.683 6784435.862 3030298.708
C9 H28 N5 O3 P3 S 44684.96624 176922.4651 51941.8338 180359.9195 89147.4719 141035.6605 1269486.559 2362450.837 2432394.69 4443398.069 3088445.237 1954544.85 2907120.209 2552357.42
C5 H18 N8 O8 P2 90348.3602 111283.7491 85108.59613 95771.59334 87869.41659 89656.92861 2089106.872 3283324.469 3117922.738 6131778.236 4080140.787 4426081.458 3023357.654 7968291.242
C10 H10 Cl N6 P3 S4 81513.8357 101042.5064 72087.77418 94711.1288 95517.35946 86925.73637 1805999.926 2547241.354 3454296.721 2867864.198 4573772.623 3415523.851 2934430 3484529.15
C8 H20 N8 O3 P2 760204.6655 612719.6432 1284854.726 535323.8366 1305467.908 672787.7176 1093974.447 2745251.559 2457639.853 4606748.163 2943180.711 2962902.135 3214509.822 9250822.056
C20 H14 Cl N8 O2 P S5 88314.50944 112759.9865 78084.40832 102612.8486 103486.3428 90869.6458 914343.8902 950432.8711 1506656.205 1132442.743 1456864.56 1235373.591 1646018.749 651889.921
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Tags
_-L-Glutamyl-L-glutamic acid D
YV8195000 C;F
vinylglycine C;F
Veronal
Veronal (2) C;E;F
Veronal (3)
valine A;B;C;D;F
UROCANATE A;B;C;D;E;F
tyrosine A;B;D;F
tryptophan A;B;D;F
trans-3-Indoleacrylic acid C;D;F
Tilarginine F
threonine A;B;C;D;F
Thiamine D;F
taurine A;B;C;D;F
Succinyladenosine F
streptidine C;F
Stachydrine
serine A;B;C;D;F
saccharopine A
S-Adenosyl-L-methionine A;D;F
quinolinic_acid A
Pyroglutamic Acid C;D;F
Pyridoxal A;B;C;D;F
propionylcarnitine A;B;C;D;F
Prolylleucine C;D;F
Prolylleucine (2) C;F
Prolylglycine C;D;E;F
proline A;B;D;F
Proline (2) C;D;F
Pro-Hyp C;F
Pro-Hyp (2) C;F
Pregabalin C;F
Pirbuterol F
Piracetam
Piracetam (2) C;F
Piperidine C;F
Pipecolinic acid degenerate C;D;F
Pipecolinic acid (tail) C;D;F
Pipecolinic acid (tail) (2) C;F
Pipecolate A;B;C;D;F
phosphocholine A;B;C;F
phenylalanine A;B;C;D;F
PC C;F
Paramethadione
PANTOTHENATE A;B;F
Palmitoyl sphingomyelin C;D;F
p-aminobenzoate A;C;D;F
OXOPROLINE/PYROGLUTAMATE C;F
ornithine A;B;C;D;F
Octopine E
"N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine"
N~2~-Acetyl-L-ornithine C;D;F
Nudifloramide C;F
NPYR C;F
Nitrosoguvacoline (RT = 2.722) C;D;F
nitrilotriacetic acid
niacinamide A;B;C;D;F
N8-Acetylspermidine (tail) F
N6-METHYLLYSINE F
N6-acetyl-N6-hydroxy-L-lysine
N-glycoloyl-D-mannosaminolactone
N-Benzylformamide C;D;F
N-ACETYLPUTRESCINE A;F
N-acetyllysine A;C;D;F
N-Acetyl-L-histidine
N-Acetyl-D-quinovosamine
N-Acetyl-1-aspartylglutamic acid F
"N,N-DIMETHYLARGININE" A;B;C;D;F
"N,N-Dihydroxy-L-valine"
"N,N,N-TRIMETHYLLYSINE" A;B;C;D;F
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid"
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid (2)"
N(2)-succinyl-L-arginine
MW_901.38723@RT_1.656 C;F
MW_884.36037@RT_1.656 C;F
MW_83.03722@RT_9.319 C;F
MW_787.60672@RT_1.749 F
MW_786.65939@RT_1.834 F
MW_747.52194@RT_1.684 F
MW_519.33305@RT_1.876 C;F
MW_511.32788@RT_2.070 F
MW_486.20679@RT_13.608 F
MW_486.17144@RT_6.476 F
MW_467.30117@RT_1.989 F
MW_453.12750@RT_4.804 C;F
MW_420.30988@RT_1.761 C;F
MW_412.13438@RT_6.720 F
MW_406.02362@RT_12.452 F
MW_404.15447@RT_11.236 F
MW_392.27853@RT_1.761 C;F
MW_385.19950@RT_14.698 F
MW_377.14332@RT_11.076 F
MW_377.13226@RT_7.361 F
MW_375.25189@RT_1.761 C;F
MW_374.10730@RT_11.416 F
MW_357.19331@RT_14.070 C;F
MW_349.14851@RT_11.447 F
MW_331.18574@RT_9.885 F
MW_324.15331@RT_13.690 F
MW_321.06957@RT_13.811 F
MW_318.10622@RT_11.197 F
MW_317.19505@RT_10.542 F
MW_311.96380@RT_12.332 F
MW_303.17938@RT_10.309 F
MW_303.15422@RT_11.640 C;F
MW_301.11732@RT_5.003 F
MW_297.04530@RT_10.230 F
MW_296.04943@RT_12.425 F
MW_276.14328@RT_10.113 C;F
MW_275.13687@RT_8.237 F
MW_273.03346@RT_12.439 F
MW_265.11615@RT_9.534 F
MW_260.13721@RT_6.892 F
MW_255.02291@RT_12.423 F
MW_249.03075@RT_12.337 F
MW_249.03070@RT_13.154 F
MW_248.13723@RT_10.001 C;F
MW_248.10085@RT_8.016 C;F
MW_248.10026@RT_9.781 F
MW_245.17390@RT_13.879 C;F
MW_237.03086@RT_11.836 F
MW_234.15798@RT_5.951 C;F
MW_234.08527@RT_10.478 C;F
MW_230.09040@RT_10.434 C;F
MW_220.14238@RT_11.770 F
MW_218.16307@RT_5.460 C;F
MW_214.00900@RT_12.421 F
MW_204.06103@RT_8.342 F
MW_203.12715@RT_9.480 F
MW_202.04554@RT_10.888 F
MW_196.09328@RT_14.706 F
MW_192.14765@RT_5.742 C;F
MW_190.13186@RT_12.889 F
MW_184.04857@RT_2.279 C;F
MW_182.06938@RT_2.194 C;F
MW_174.13701@RT_11.699 C;F
MW_168.05122@RT_9.206 C;F
MW_157.08528@RT_14.670 C;F
MW_143.10600@RT_15.220 F
MW_141.93145@RT_12.240 F
MW_119.07362@RT_4.865 F
MW_112.06380@RT_9.852 F
MW_102.04705@RT_4.869 C;F
MFCD00672375
MFCD00135289 C;F
MFCD00127891 F
MFCD00127891 (2)
MFCD00036904 C;F
Metronidazole
Methionine sulfoxide A;B;C;D;F
methionine A;B;C;D;F
MANNOSAMINE/GALACTOSAMINE A
Lysine degenerate F
lysine A;B;C;D;F
leucine/isoleucine A;C;D;F
lentiginosine F
L-Prolinamide C;D;F
L-Lysine lactam C;F
L-Glutamyl-L-alanine B
L-Ethionine
L-dihydroanticapsin F
L-allysine F
Imidazolelactate E
Imidazolelactate (2)
Imidazoleacetic acid riboside C;F
Imidazol-4-one-5-propionic acid E
Imafen
hypoxanthine A;B;C;D;F
homocitrulline A;C;F
Homo-L-arginine C;F
Hnv
histidine (tail) B;C;D;F
histidine A;C;D;F
Hexaric acid
Hexadecanamide F
hercynine (RT = 6.761) C;F
HC blue 2 F
guanine A;B;C;F
GUANIDINOSUCCINATE A;B
Guanidinoethyl Sulfonate
guanidinoacetate A;B
GSSG-13C4_15N2 A
GSSG A;B;D;F
Golotimod F
GNK F
Glycerophosphocholine A;B;C;F
Glycerol 3-Phosphate A;B
Gly-l-pro
glutamine A;B;C;D;F
Glu-Glu
gamma-Glu-gln F
fructosylglycine F
Fructoselysine F
Formiminoglutamic Acid C;F
Farampator
fagomine F
Ethylenediaminetetraacetic acid E
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) F
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) F
entecavir
DL-Stachydrine D;F
dimethylglicine A;B;C;D;F
dimethylformamide C;F
DEOXYCYTIDINE A;B;C;F
DEOXYCARNITINE A;B;C;D;F
DEOXYCARNITINE (2) A;F
Dehydroglycine C;F
Dehydrocycloguanandin F
DEHYDROASCORBIC ACID
cytosine degenerate B;C;D;F
cytosine A;B;C;D;F
cytidine A;B;C;D;F
cystine A;B;C;D;F
Cysteine-glutathione disulfide F
Creatinine degenerate D;F
creatinine A;B;C;D;F
creatine A;B;C;D;F
Coumarone C;F
convicine
coformycin F
citrulline A;B;C;D;F
citrate A;F
cis-aconitate A
CIS-4-HYDROXY-D-PROLINE A
choline B;D
Cassyfiline
carnitine A;B;C;D;F
carglumic acid
Calystegin B2
C8-Carnitine
C5 Carnitines A;B;F
Butyrylcarnitine A;B;C;F
Butabarbital
betaine A;B;C;D;F
Benzoxazolone C;F
b-Ala-Lys F
Aspartame F
asparagine A;B;C;D;F
ascorbate A
argininosuccinate A;B;C;D;F
arginine A;B;C;D;F
AMPA
alpha-Ketoglutaric acid degenerate
alpha-Ketoglutaric acid degenerate (2)
alanine A;B;C;D;F
Ala-Leu F
Ala-Leu (2) C;F
ALA-GLU E
ALA-GLU (2)
afegostat C;F
acetylcarnitine A;B;C;D;F
Acetylarginine C;D;F
Aceglutamide
7-Methylguanosine C;D;F
5-hydroxypipecolic acid
5-Formyl-2-furoic acid
5-Acetamidopentanoic acid C
4-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranuronic acid
4-nitrophenyl-beta-D-galactoside
4-Methyleneglutamine C;F
4-IMIDAZOLEACETATE A;B;D
4-Hydroxybenzaldehyde C;D;F
4-guanidinobutanal C;F
4-amino-2-hydroxyamino-6-nitrotoluene
4-(Methylthio)-2-oxobutyric acid C;F
"4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde"
3-ureidopropionate A;C;D;F
3-METHYL-L-HISTIDINE A;C;D;F
3-Buten-1-amine C;F
240I539PWQ
2-Methoxy-5-nitrophenol C;F
2-Hydroxycinnamic acid C;D;F
2-formylphenylformamide C;F
2-Amino-4-methylpyrimidine D
2-(2-Ethoxyethoxy)ethanol
"2,6-Diaminopimelic acid" F
"2,6-Diamino-4-methyleneheptanedioic acid"
"2,5-Furandicarboxylic acid"
"2,4-Diamino-6-nitrotoluene"
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" F
2'-deamino-2'-hydroxy-6'-dehydroparomamine
1-Methylimidazoleacetic acid
1-METHYLADENOSINE A;B;C;D;F
1-METHYL-L-HISTIDINE A;C;D;F
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine C;F
1-(sn-glycero-3-phospho)-1D-myo-inositol F
"(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid"
"(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (RT = 2.169)" C;F
"(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
(2S)-2-Amino-8-hydroxyoctanoic acid
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate C;F
(2-butyl-1H-imidazol-4-yl)methanol E;F
(.+/-.)-1-Amino-2-propanol C;F
C10 H13 N O8 E
C4 H6 N6 O4 E;F
C6 H10 N2 O
C7 H12 N2 O2
C3 H5 Br Cl N O4
C7 H11 N5 O2 E
C6 H7 N O5
C4 H4 N2 O
C8 H18 O5
C10 H24 N4 O5 P2
C6 H11 N O7
C9 H15 N3 O6
C11 H17 N O10
C9 H14 N2 O5
C8 H15 N O8
C16 H13 N2 O6 P
C10 H19 N O10
C6 H13 N O8
C5 H10 N8 O5
C6 H11 N O7 (2)
C5 H4 O4
C8 H18 N O6 P
C6 H11 N O8
C13 H25 N O3 D
C7 H12 N2 O5
C4 H2 N2 O E
C12 H16 N2 O9
C41 H86 N7 O4 P3 C
C7 H11 N O6
C9 H19 O7 P
C8 H10 N2 O7 E
C9 H12 N2 O7
C12 H28 N8 O4
C6 H10 N6 O6
C6 H11 N4 O3 P S E
C11 H12 N6 O
C13 H16 N3 O P S
C10 H15 N O9
C6 H15 N O6
C7 H16 Br N9 S
C11 H11 N7
C5 H4 O4 (2)
C9 H9 N O7
C10 H22 N2 O6 S2
C12 H18 N2 O8
C9 H14 N2 O7 E
C4 H6 N6 P2 E
C11 H14 O7 S
C9 H8 N6
C6 H2 O4
C11 H17 N O11
C10 H15 N O8
C6 H20 N7 O10 P3
C11 H20 O P2 S2
C12 H23 O7 P
C3 H4 N6 P2 E
C11 H29 Br N8 O6
C5 H16 N9 O4 P3
C6 H4 N10 O
C12 H17 N O10
C8 H14 N2 O3
C9 H23 N O P2 S
C13 H18 N6 O2
C14 H14 Cl N3 O3
C5 H9 N O6
C11 H15 N O9
C8 H17 Cl3 N2 O3 S
C22 H46 N O8 P
C8 H8 N6 O
C8 H12 N2 O5 S
C9 H16 N2 P2 S C
C8 H16 N5 O8 P
C12 H28 N4 O4
C6 H21 Cl3 N10 O10
C24 H20 N4 O4 P2
C10 H19 N3 O5
C23 H45 N O7 E
C8 H17 N3 O3
C8 H14 N2 O3 (2)
C18 H43 N8 O2 P E
C15 H16 N3 O P S
C10 H4 N4 O3
C11 H15 N O7
C5 H4 O4 (3)
C10 H7 N5 O3
C22 H19 N O S
C22 H28 N3 O5 P3
C15 H11 Cl N6 O2 S
C42 H84 N O7 P
C8 H8 N3 O5 P
C6 H16 N9 O5 P
C4 H10 N9 O2 P
C3 H2 N2 O3 P2
C15 H30 Br O2 P
C6 H11 N O10
C14 H40 N10 O11 S
C7 H3 N O3
C3 H10 Cl N10 O2 P
C15 H16 N8 O S
C11 H19 N3 O7 S2
C43 H74 N5 O4 P
C4 H8 N4 O2 S
C11 H22 N4 O S4
C13 H27 N3 S2
C7 H20 Br Cl N10 S
C28 H52 N3 P3 S5
C35 H33 Cl N3 O P S
C13 H15 N3 O8
C8 H23 N4 O11 P
C6 H19 N9 O3 P2
C11 H21 O10 P3
C16 H23 N9 O3 P2 S
C8 H18 N2 O2
C22 H35 N5
C21 H25 N5 O P2
C5 H2 O3
C3 H9 N10 O4 P
C10 H18 N2 O5 P2 S
C6 H22 N6 O6 P2
C13 H11 N5 O8
C7 H17 N O7 P2
C39 H84 N7 O3 P3
C14 H35 N3 O4 P2
C15 H24 N2 O13
C2 H5 N6 O9 P3 S2
C7 H16 N2 O4 P2
C7 H8 N2 O P2 S
C16 H11 P S3
C22 H21 N O S
C11 H9 N9 S5
C7 H21 Br N8 O5
C8 H28 N7 O P3 S
C6 H14 N9 O6 P
C10 H17 N O3 S2
C11 H33 N8 O2 P S2 E
C4 H13 O P3 S
C9 H22 N8 O3 P2
C7 H15 N O2 P2 S2
C17 H14 N8 O P2 S3
C24 H17 N5 O3
C12 H11 N5 S4
C21 H29 O9 P3
C8 H12 N2 O7
C9 H14 N2 O7 (2)
C5 H9 N O8
C11 H7 Cl N9 O P S3
C12 H6 Cl N4 O2 P
C7 H14 N9 O8 P
C8 H6 N10 P2 S4
C9 H4 N10 O2 P2 S2
C3 H2 N2 O3 P2 S2
C H4 Cl N9 O
C9 H28 N5 O3 P3 S
C5 H18 N8 O8 P2
C10 H10 Cl N6 P3 S4
C8 H20 N8 O3 P2
C20 H14 Cl N8 O2 P S5
METABOLITES_END
#END