#METABOLOMICS WORKBENCH CCNR_Lab_20230221_131943 DATATRACK_ID:3759 STUDY_ID:ST002493 ANALYSIS_ID:AN004086 VERSION 1 CREATED_ON 02-27-2023 #PROJECT PR:PROJECT_TITLE Periodic Table of Plants PR:PROJECT_TYPE MS Untargeted Metabolomics PR:PROJECT_SUMMARY The goal of this study was to use metabolomics as a platform to elucidate the PR:PROJECT_SUMMARY chemical composition of plants in order to increase their resolution and in turn PR:PROJECT_SUMMARY use the identified chemicals to reveal potential health impacts. PR:INSTITUTE Northeastern University; Massachusets Institute of Technology PR:DEPARTMENT Department of Physics PR:LABORATORY BarabasiLab PR:LAST_NAME Barabasi PR:FIRST_NAME Albert-Laszlo PR:ADDRESS 177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA PR:EMAIL ccnrad@gmail.com PR:PHONE 6173734071 PR:FUNDING_SOURCE Rockefeller Foundation PR:DOI http://dx.doi.org/10.21228/M8QH77 #STUDY ST:STUDY_TITLE Composition of raw plant-based food items Pilot Study ST:STUDY_TYPE Composition of food ST:STUDY_SUMMARY The goal of this pilot study was to be a preliminary metabolomics study on the ST:STUDY_SUMMARY platforms used to elucidate the chemical composition of plants in order to ST:STUDY_SUMMARY increase their resolution and in turn use the identified chemicals to reveal ST:STUDY_SUMMARY potential health impacts. In this pilot we focused on 6 food items: apple, ST:STUDY_SUMMARY basil, lettuce, strawberry, tomato, and garlic. ST:INSTITUTE Northeastern University; Massachusets Institute of Technology ST:DEPARTMENT Department of Physics ST:LABORATORY BarabasiLab ST:LAST_NAME Barabasi ST:FIRST_NAME Albert-Laszlo ST:ADDRESS 177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA ST:EMAIL ccnrad@gmail.com ST:PHONE 6173734071 ST:SUBMIT_DATE 2023-02-21 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Malus domestica/Solanum lycopersicum/Lactuca sativa/Fragaria x ananassa/Allium SU:SUBJECT_SPECIES sativum/Ocimum basilicum #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - A1 Species:Apple | Variety:Gala SUBJECT_SAMPLE_FACTORS - B1 Species:Basil | Variety:Sweet SUBJECT_SAMPLE_FACTORS - G1 Species:Garlic | Variety:Softneck SUBJECT_SAMPLE_FACTORS - L1 Species:Lettuce | Variety:Iceberg SUBJECT_SAMPLE_FACTORS - S1 Species:Strawberry | Variety:Honeoye SUBJECT_SAMPLE_FACTORS - T1 Species:Tomato | Variety:Globe type #COLLECTION CO:COLLECTION_SUMMARY Metabolomics experiments were performed on 6 food items collected from Stop & CO:COLLECTION_SUMMARY Shop. The six food items were apple, basil, garlic, lettuce, strawberry, and CO:COLLECTION_SUMMARY tomato for the analysis. CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY Since we bought the plant-based food items from a local grocery store, the only TR:TREATMENT_SUMMARY treatment prior to metabolomics analysis would be those performed by the TR:TREATMENT_SUMMARY distribution pipeline to get the items to the grocery store. We did not perform TR:TREATMENT_SUMMARY any treatments of our own prior to metabolomics analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After purchase the items are directly taken into a humidity-controlled room and SP:SAMPLEPREP_SUMMARY exposure to light was minimized. The foods are prepared following how they are SP:SAMPLEPREP_SUMMARY commonly eaten; for example, apples cores are removed. Food items are rinsed SP:SAMPLEPREP_SUMMARY with water if the consumed part is exposed; for example, apples are washed. The SP:SAMPLEPREP_SUMMARY edible parts are sliced and chopped into small 1 cm^3 pieces with a knife on a SP:SAMPLEPREP_SUMMARY glass cutting board. This process is repeated for all six items. About 120 g of SP:SAMPLEPREP_SUMMARY each item are frozen at -80C for 16 hrs and after transferred into a freeze SP:SAMPLEPREP_SUMMARY dryer (Catalog No. 10-269-56B from LabConco/Fisher) and a dark room for 24 hrs. SP:SAMPLEPREP_SUMMARY Afterwards the pieces are put into a coffee grinder (Kitchen Aid, 170W, Model SP:SAMPLEPREP_SUMMARY No. BCG111OBO) and pulverized to yield a fine powder. The powder is stored at SP:SAMPLEPREP_SUMMARY -80C and 200 mg is shipped in argon filled vials under dry ice to the SP:SAMPLEPREP_SUMMARY metabolomics center. Only one sample of each food items was sent. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) CH:COLUMN_TEMPERATURE 40C CH:FLOW_GRADIENT 0-2 min 100% (B), 2-7 min 100%-70% (B), 7.7-9 min 100%-40% (B), 9.5-10.25 min CH:FLOW_GRADIENT 40%-30% (B), 10.25-12.75 min 30%-100% (B), 12.75-16.75 min 100% (B) CH:FLOW_RATE 0.4 mL/min CH:SOLVENT_A 100% water; 10 mM ammonium formiate; 0.125% formic acid CH:SOLVENT_B 95% acetonitrile/5% water; 10 mM ammonium formiate; 0.125% formic acid CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:MS_COMMENTS Additional information is attached in the associated files. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak intensity MS_METABOLITE_DATA_START Samples A1 B1 G1 L1 S1 T1 Factors Species:Apple | Variety:Gala Species:Basil | Variety:Sweet Species:Garlic | Variety:Softneck Species:Lettuce | Variety:Iceberg Species:Strawberry | Variety:Honeoye Species:Tomato | Variety:Globe type 10-Hydroxy-2-decenoic acid 519735.0000 342901.0000 218040.0000 2406003.0000 2307264.0000 468230.0000 1_15N2-L-Arginine iSTD 30750518.0000 18987584.0000 33166488.0000 34629352.0000 31747244.0000 1_3_4_6-Tetra-O-acetyl-.beta.-D-mannopyranose 5882572.0000 9184.0000 675931.0000 1043386.0000 4219922.0000 7809.0000 1_3-Benzenediol_ 5-methyl-4-[(1R_6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- 8538.0000 1047115.0000 4582.0000 14829.0000 502355.0000 72728.0000 1_4-Cyclohexanedione 1294483.0000 1169848.0000 2060462.0000 5280810.0000 3812550.0000 5404456.0000 1_5-Pentanediamine 1657990.0000 1553054.0000 1158774.0000 20105150.0000 1580484.0000 4131607.0000 1_6-Anhydro-2_3-O-isopropylidene-.beta.-D-mannopyranose 189118.0000 28946.0000 406442.0000 381270.0000 92887.0000 16559.0000 1-.beta.-D-Arabinofuranosyluracil 5^-monophosphate 526.0000 230409.0000 5260.0000 26911.0000 36547.0000 277575.0000 1_CUDA iSTD 22406264.0000 27185070.0000 20312430.0000 20755780.0000 24878474.0000 1_D10-Isoleucine iSTD 22577364.0000 25858756.0000 20885966.0000 21385012.0000 20378674.0000 1_D10-Leucine iSTD 44210508.0000 43681560.0000 43160664.0000 46076712.0000 46248896.0000 1_D3-1-Methylnicotinamide iSTD 276860960.0000 280537024.0000 268225904.0000 292278752.0000 273663360.0000 1_D3-AC(2:0) iSTD 66979832.0000 62636692.0000 61678492.0000 68693200.0000 64706952.0000 1_D3-Aspartic Acid iSTD 5890322.0000 4056264.0000 7218437.0000 4626892.0000 15003469.0000 1_D3-Creatine iSTD 78140760.0000 77982160.0000 159334496.0000 149988768.0000 168227664.0000 1_D3-Creatinine iSTD 347542240.0000 348616000.0000 354960448.0000 356552096.0000 353736448.0000 1_D3-DL-Alanine iSTD 19402316.0000 19306786.0000 24522662.0000 23230314.0000 22583196.0000 1_D3-DL-Glutamic acid iSTD 23909600.0000 18052860.0000 28318528.0000 26183438.0000 25247140.0000 1_D3-Histamine_ N-methyl- iSTD 5505384.0000 6180572.0000 4129051.0000 4841887.0000 4339014.0000 1_D3-L-Carnitine iSTD 157655568.0000 139970048.0000 224964960.0000 149712128.0000 154543120.0000 1_D3-Serine iSTD 6216262.0000 6141169.0000 8280126.0000 7866316.0000 8152652.0000 1_D4-Cystine iSTD 2109847.0000 2054732.0000 2557456.0000 2092985.0000 2922502.0000 1_D5-Glutamic acid iSTD 21084238.0000 15113738.0000 23454680.0000 21592568.0000 20739824.0000 1_D5-L-Glutamine iSTD 19859376.0000 16434014.0000 36809044.0000 38431592.0000 25681058.0000 1_D5-Threonine iSTD 4337174.0000 6671487.0000 6899411.0000 6760811.0000 8950365.0000 1_D7-Arginine iSTD 84842912.0000 53079672.0000 91353320.0000 96591416.0000 87481184.0000 1_D7-Proline iSTD 58919752.0000 53751872.0000 97440360.0000 62403436.0000 62122052.0000 1_D8-Phenylalanine iSTD 13998575.0000 12691539.0000 12247054.0000 15294519.0000 13876274.0000 1_D8-Tryptophan iSTD 4173254.0000 3934042.0000 3849507.0000 4632840.0000 4140423.0000 1_D9-Betaine iSTD 363027392.0000 359936960.0000 348940640.0000 369166912.0000 361492288.0000 1_D9-Butyrobetaine iSTD 288126176.0000 250531232.0000 389184128.0000 269879648.0000 272859264.0000 1_D9-Choline iSTD 148358592.0000 106542840.0000 111558976.0000 211582736.0000 209756800.0000 1_D9-Crotonobetaine iSTD 380683424.0000 368039296.0000 454657280.0000 380686336.0000 428597920.0000 1_D9-TMAO iSTD 85991688.0000 80877928.0000 81941464.0000 88088640.0000 80970128.0000 1-Hexadecylamine 256300.0000 160466.0000 208336.0000 351123.0000 544535.0000 477726.0000 1H-Imidazole_ 1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]- 6985.0000 5900.0000 589.9900 139740.0000 93277.0000 120403.0000 1-Methylnicotinamide 212672.0000 283496.0000 185321.0000 488064.0000 344796.0000 108932.0000 1-Methyltryptophan 904.3800 904.3800 378918.0000 904.3800 904.3800 904.3800 1-naphthylamine 444.8100 444.8100 61196.0000 7121.0000 34494.0000 31904398.0000 1_Val-Tyr-Val iSTD 2316950.0000 2060158.0000 1908740.0000 2444975.0000 2257380.0000 2_4-Thiazolidinedione_ 5-[[4-[2-(2-thienyl)ethoxy]phenyl]methylene]- 7883.0000 788.2600 29305460.0000 788.2600 788.2600 788.2600 2_6-Diaminopimelic acid 148625.0000 537426.0000 33716.0000 38655.0000 55644.0000 55487.0000 2_6-Di-tert-butyl-4-hydroxymethylphenol 1261081.0000 1364434.0000 13522.0000 860710.0000 1046377.0000 779260.0000 2-alpha-Mannobiose 51000.0000 142310.0000 937.8800 188635.0000 23022.0000 937.8800 2-Amino-1-phenylethanol 342828.0000 778402.0000 2243793.0000 4681880.0000 750086.0000 8764845.0000 2-Amino-2-methyl-1_3-propanediol 42656.0000 48206.0000 45363.0000 97723.0000 35472.0000 75931.0000 2-Aminoadipic acid 43221.0000 266797.0000 524981.0000 196035.0000 220757.0000 541982.0000 2^-Deoxyadenosine 1032825.0000 978369.0000 565476.0000 744298.0000 578533.0000 257879.0000 2^-Deoxycytidine 5^-monophosphate 2147.9000 454558.0000 2147.9000 2147.9000 2147.9000 2147.9000 2^-Deoxyguanosine 151757.0000 120656.0000 29473.0000 200892.0000 122159.0000 58184.0000 2-Hydroxy-5-nitrobenzyl alcohol 1514913.0000 11936189.0000 6392502.0000 390063.0000 2695202.0000 21011928.0000 2^-O-Methyladenosine 7194.0000 52324.0000 262242.0000 220348.0000 25609.0000 146452.0000 2^-O-Methylguanosine 709.6500 55775.0000 114510.0000 319634.0000 7097.0000 758993.0000 (2-oxo-2_3-dihydro-1H-indol-3-yl)acetic acid 2324.6000 2324.6000 782650.0000 2324.6000 65011.0000 2324.6000 2-tert-Butyl-p-quinone 25030.0000 1468533.0000 20319.0000 23643.0000 22610.0000 21092.0000 3_4-Dihydroxyphenylacetic acid 1331.3200 1426962.0000 13313.0000 1331.3200 1331.3200 1331.3200 3_4-Dihydroxyphenylalanine (DOPA) 850.6800 850.6800 850.6800 850.6800 8507.0000 3535414.0000 (3_4-Dihydroxyphenyl)ethanol 4164.1000 4164.1000 4164.1000 4164.1000 334919.0000 4164.1000 3_4-Dimethylmethcathinone 795.3000 320641.0000 416790.0000 423413.0000 795.3000 72881.0000 3_7_4^-Trihydroxyflavone 19811.6200 19811.6200 19811.6200 19811.6200 1159919.0000 19811.6200 3_7-Dihydroxy-3^_4^-dimethoxyflavone 2861.1400 2131465.0000 28611.0000 2861.1400 2861.1400 2861.1400 3.alpha._4.beta._3.alpha.-Galactotetraose 14346.0000 1434.5500 25418950.0000 5105103.0000 1434.5500 1434.5500 3.alpha._4.beta.-Galactotriose 20766360.0000 137629.0000 29934896.0000 1733657.0000 16094015.0000 116532.0000 3.alpha.-Galactobiose 3881450.0000 8038.5000 80385.0000 376401.0000 3406742.0000 8038.5000 3.alpha.-Mannobiose 27318220.0000 119224.0000 3326839.0000 4884934.0000 18504408.0000 46436.0000 (3-Carboxypropyl)trimethylammonium 146579.0000 224292.0000 12577473.0000 223532.0000 251823.0000 190594.0000 3-Cyclopentene-1-octanoic acid_ 2-(3-hydroxy-1-penten-1-yl)-5-oxo- 823.8400 642422.0000 823.8400 471786.0000 72255.0000 262409.0000 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 199322.0000 5347.0000 11198.0000 232907.0000 534.6800 365587.0000 3-Furancarboxylic acid_ tetrahydro-4-methylene-2-octyl-5-oxo-_ (2R_3S)-rel- 126981.0000 879313.0000 83546.0000 196353.0000 88209.0000 198222.0000 3^-Galactosyllactose 1958029.0000 9582.7100 95827.0000 271263.0000 2283693.0000 9582.7100 3-Hydroxy-4-methoxybenzyl alcohol 23150.0000 580436.0000 144256.0000 309941.0000 1131843.0000 60226.0000 3-Hydroxy-6_3^_4^-trimethoxyflavone 1083986.0000 22597508.0000 1083986.0000 1083986.0000 1083986.0000 1083986.0000 3-Methoxytyramine 5476.0000 23285.0000 1834264.0000 457.2000 457.2000 169811.0000 3-Methylcytidine 2041.0300 20410.0000 2041.0300 60206.0000 2041.0300 474796.0000 3-Methylhippuric acid 272935.0000 436277.0000 213203.0000 252454.0000 849655.0000 321399.0000 3-Methylhistidine 373076.0000 182285.0000 1065047.0000 342816.0000 436199.0000 513131.0000 3-Methylthiopropylamine 490.4600 5150.0000 490.4600 490.4600 5474.0000 3613330.0000 3-Pyridinecarboxaldehyde 509.5400 8379.0000 746537.0000 5237.0000 13923.0000 509.5400 3-Pyridinemethanol 1062553.0000 19656.0000 2675207.0000 30199.0000 7802696.0000 437017.0000 (3R)-4_4-Dimethyl-2-oxotetrahydro-3-furanyl beta-D-glucopyranoside 60497.0000 34075.0000 2704.3000 2704.3000 762569.0000 2704.3000 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid 300398.0000 265689.0000 187280.0000 1854871.0000 1677455.0000 34997.0000 4_4-Dimethyl-L-glutamic acid 34091.0000 17445.0000 7835.0000 13487.0000 111342.0000 5221366.0000 4^_7-Dimethoxy-3-hydroxyflavone 87023.6200 1892597.0000 87023.6200 87023.6200 87023.6200 87023.6200 4-Acetamidobutyric acid 5532.0000 30329.0000 47620.0000 111260.0000 32130.0000 1941.0000 4-Aminobenzoic acid 107818384.0000 454459.0000 452992128.0000 266287584.0000 143874384.0000 427395072.0000 4-Guanidinobutyric acid 443823.0000 4404138.0000 3132988.0000 1238202.0000 980252.0000 467090.0000 4-Hydroxy-3-methoxyamphetamine 516.2700 516.2700 516.2700 516.2700 516.2700 533012.0000 4-Hydroxyhippuric acid 21576.5200 2731842.0000 21576.5200 21576.5200 21576.5200 21576.5200 4-(Hydroxymethyl)-1-isopropyl-3-cyclohexen-1-yl beta-D-glucopyranoside 8434.6300 8434.6300 8434.6300 8434.6300 459640.0000 8434.6300 4-Ketopimelic acid 6766.4900 6766.4900 6766.4900 6766.4900 745700.0000 6766.4900 4^-Methoxypelargonidin 9993.4600 1013441.0000 9993.4600 9993.4600 9993.4600 9993.4600 4-Methyl-5-thiazoleethanol 311935.0000 1602.0100 24192.0000 17643.0000 16020.0000 1602.0100 4-Methylbenzyl alcohol 57525.0000 668623.0000 21230.0000 180906.0000 168473.0000 103467.0000 4-Pyridoxic acid 1352791.0000 1531474.0000 1917957.0000 10943537.0000 7182248.0000 173449.0000 5_3^-Dihydroxy-6_7_4^-trimethoxyflavone 1388.8200 19312682.0000 13888.0000 1388.8200 1388.8200 1388.8200 5-Amino-1-methyl-2-piperidinone 10949.0000 16857.0000 787285.0000 24681.0000 12016.0000 6103.0000 5-Androstene-3.beta._17.beta.-diol 47582.0000 69394.0000 61365.0000 3451664.0000 191903.0000 98144.0000 5-Hydroxy-2-methylpyridine 17736.0000 14684.0000 521035.0000 18813.0000 23284.0000 6601.0000 5-Methylcytidine 22048.1800 22048.1800 22048.1800 22048.1800 22048.1800 295765.0000 5-Methylcytosine 105570.0000 672394.0000 1068722.0000 509353.0000 54679.0000 1011712.0000 5^-S-Methyl-5^-thioadenosine 377678.0000 1313745.0000 2487062.0000 530690.0000 1252587.0000 4597525.0000 6-[5_7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3_4_5-trihydroxyoxane-2-carboxylic acid 27917.4900 27917.4900 27917.4900 27917.4900 1191970.0000 27917.4900 6-Methyladenosine 66535.0000 682159.0000 202440.0000 949796.0000 131276.0000 8387510.0000 6^^-O-Malonylgenistin 589.4300 589.4300 5894.0000 589.4300 2001587.0000 589.4300 7-Methylguanosine 3955.1200 39551.0000 128209.0000 98626.0000 3955.1200 725497.0000 9(10)-Epoxy-12Z-octadecenoic acid 37022.0000 90969.0000 35468.0000 287515.0000 156437.0000 1711098.0000 9-Oxo-10E_12Z_15Z-octadecatrienoic acid 610.4600 282668.0000 610.4600 24434274.0000 173221.0000 110546.0000 9-Oxo-10E_12Z-octadecadienoic acid 526520.0000 443211.0000 128782.0000 1172060.0000 1273446.0000 1888706.0000 Abietic acid 532692.0000 826836.0000 179360.0000 692948.0000 839610.0000 672599.0000 (+)-Abscisic acid 138008.0000 184562.0000 9594.5300 141799.0000 9467272.0000 1269265.0000 Abscisic acid 43084.0000 73369.0000 508.5100 31766.0000 2404900.0000 341168.0000 Acetylcarnitine 71455.0000 33375.0000 1738290.0000 546433.0000 177513.0000 47952.0000 Acetyl coenzyme A 1042.1600 253073.0000 10422.0000 97361.0000 880896.0000 1042.1600 Acetyleugenol 17449.0000 3604212.0000 201479.0000 13669.0000 10289.0000 10976.0000 Adenine 7125194.0000 71198816.0000 3586498.0000 9270416.0000 29539954.0000 8814647.0000 Adenosine 23040272.0000 66374156.0000 32645692.0000 103442744.0000 102258160.0000 163829616.0000 Adenosine 5^-monophosphate 16774.0000 571414.0000 67393.0000 210876.0000 369851.0000 5963782.0000 Agmatine 80186.0000 805678.0000 2871808.0000 679638.0000 356691.0000 786948.0000 Ala-Ala 208261.0000 322749.0000 130932.0000 334294.0000 493086.0000 282748.0000 Ala-Ile 42508.0000 221355.0000 33126.0000 572610.0000 555339.0000 3312.6300 Ala-Lys 69315.0000 127745.0000 43171.0000 1207865.0000 305819.0000 34158.0000 Alanine 1396289.0000 21480762.0000 21912438.0000 17100532.0000 25482692.0000 3554014.0000 Ala-Val-Arg 5055.0000 25504.0000 505.4500 377855.0000 49894.0000 27333.0000 Aleuritic acid 5536949.0000 22375.0000 8078.6300 1833.2100 1833.2100 6626.6300 Allantoic acid 5402.0000 940226.0000 540.2200 3430909.0000 540.2200 8521.0000 Allicin 43057.6400 1629940.0000 6625554.0000 43057.6400 43057.6400 43057.6400 .alpha._.beta.-Trehalose 182436.0000 3315060.0000 90147.0000 195999.0000 77267.0000 689119.0000 .alpha.-Guanidinoglutaric acid 557246.0000 3653305.0000 1946109.0000 537471.0000 2448741.0000 23785050.0000 .alpha.-Ionone 540.7100 674340.0000 540.7100 11064.0000 540.7100 540.7100 Apigenin 7-O-neohesperidoside 1632.3600 1632.3600 1632.3600 1632.3600 390211.0000 1632.3600 Apiin 809.5700 8096.0000 809.5700 809.5700 1568975.0000 809.5700 Arg-Ala 702078.0000 947624.0000 179393.0000 3712105.0000 1625014.0000 338845.0000 Arg-Gln 22818.0000 93531.0000 462.0800 322598.0000 47290.0000 6003.0000 Arg-Gly 277798.0000 566741.0000 39105.0000 732370.0000 715611.0000 19802.0000 Arginine; [M+H]+; HCD (NCE 20-30-40%) 18253724.0000 14478285.0000 517510528.0000 94688672.0000 25114374.0000 42944628.0000 Argininosuccinic acid 2307.6700 328638.0000 113579.0000 53073.0000 23077.0000 2307.6700 Arg-Leu 566450.0000 959084.0000 259477.0000 2628002.0000 772341.0000 154187.0000 Arg-Pro 639.4000 49569.0000 639.4000 146870.0000 6394.0000 639.4000 Arg-Tyr 56329.0000 121255.0000 136856.0000 317208.0000 126336.0000 137553.0000 Arg-Val 278859.0000 424685.0000 20276.0000 1031488.0000 397160.0000 24021.0000 Asn-Arg 69561.0000 112886.0000 6773.0000 619519.0000 150274.0000 12840.0000 Asparagine 15153058.0000 6581484.0000 15516699.0000 179347184.0000 217287776.0000 35353672.0000 Astragalin 29316.0000 49548.0000 711.8500 711.8500 1156689.0000 711.8500 Benzyl alcohol 139856.0000 1430906.0000 93222.0000 454889.0000 158775.0000 271345.0000 .beta.-Carboline-1-propionic acid 1608464.0000 2480269.0000 134432.0000 608163.0000 533008.0000 467459.0000 .beta.-Gentiobiose 580060.0000 2287385.0000 3038965.0000 838489.0000 248314.0000 650570.0000 Betaine 25183030.0000 23184354.0000 98353864.0000 66083488.0000 68857576.0000 14856252.0000 .beta.-Sitosterol 225286.0000 745642.0000 605129.0000 1005500.0000 562094.0000 280682.0000 Bisabolol oxide A 35505.0000 695796.0000 3550.5500 53073.0000 31137778.0000 3550.5500 Caffeic acid 473.7400 64772.0000 4737.0000 473.7400 473.7400 363944.0000 Caffeine 22810.0000 76931.0000 1185.2000 37552.0000 61995.0000 16200.0000 (+)-Camphor 494.1500 2033809.0000 494.1500 4941.0000 494.1500 494.1500 Carnitine 2899997.0000 4033272.0000 19519226.0000 5891187.0000 6712755.0000 2119217.0000 Carnosine 21234.0000 47556.0000 854.6000 131032.0000 106239.0000 854.6000 (-)-Carveol 95337.0000 327451.0000 215620.0000 141908.0000 2783839.0000 233616.0000 (-)-Caryophyllene oxide 394458.0000 243923.0000 20098.0000 43583.0000 1577993.0000 108807.0000 Castanospermine 9810.0000 81759.0000 369299.0000 96096.0000 564191.0000 308136.0000 (+)-Catechin 9343578.0000 26035.0000 47161.9200 22306.9200 517381.0000 8639352.9200 Choline 187400816.0000 2755983616.0000 2708620800.0000 2766514432.0000 448604160.0000 2192644096.0000 Chromone-3-carboxylic acid 26688.0000 811001.0000 416732.0000 1852756.0000 910783.0000 2825716.0000 Cinnamaldehyde 6977.0000 11452.0000 9072.0000 271914.0000 856470.0000 170136.0000 cis-Jasmone 15201.0000 1891107.0000 12059.0000 244514.0000 44392.0000 148145.0000 Citric acid 87175.0000 68227.0000 77235.0000 138276.0000 706636.0000 77871.0000 Citrulline 587619.0000 9880051.0000 29512588.0000 4876682.0000 2396207.0000 19394334.0000 Coniferyl alcohol 431.2500 431.2500 4312.0000 6299.0000 11498215.0000 431.2500 Creatine 1795541.0000 1342524.0000 863083.0000 2508325.0000 9140832.0000 248780.0000 Creatinine 359848.0000 438288.0000 224875.0000 1237911.0000 1102693.0000 204706.0000 Curcumol 56323.0000 179247.0000 13080.0000 284853.0000 3262201.0000 73687.0000 Cystine 692.1800 6922.0000 12156.0000 692.1800 692.1800 48178.0000 Cytidine 144823.0000 52807.0000 198440.0000 206911.0000 655974.0000 1322445.0000 Cytidine-5^-monophosphate 1720.0400 17200.0000 1720.0400 1720.0400 313491.0000 73396.0000 Cytosine 774643.0000 407792.0000 473982.0000 579459.0000 800259.0000 1136178.0000 D-2-Aminoadipic acid 1960157.0000 803394.0000 1965819.0000 1213433.0000 2048518.0000 580839.0000 .delta.-Octalactone 150785.0000 85572.0000 16542.0000 45947.0000 2741168.0000 305595.0000 D-erythro-Imidazolylglycerol phosphate 143470.0000 309156.0000 215654.0000 2133125.0000 76264.0000 241264.0000 D-Fructose 6-phosphate 14382.0000 64399.0000 1438.2000 15469.0000 332935.0000 528626.0000 D-Glucosamine 2956772.0000 259757.0000 1925222.0000 1446259.0000 1681255.0000 1224347.0000 D-Glucose 6-phosphate 203098.0000 441292.0000 17083.2300 481940.0000 1098809.0000 1342499.0000 Dicyclohexylamine 350197.0000 595631.0000 327548.0000 802104.0000 613720.0000 737789.0000 Digalacturonic acid 20419.2700 20419.2700 20419.2700 20419.2700 31826.7200 2345064.0000 (+)-Dihydrocervone 7020.0000 1042679.0000 5465.0000 9590.0000 87256.0000 21407.0000 Dikegulac acid 67700.0000 65686.0000 45796.0000 149501.0000 224850.0000 113654.0000 Dimethyl succinate 534.6200 534.6200 534.6200 534.6200 5346.0000 3620795.0000 DL-2-Methylglutamic acid 331745.0000 2034100.0000 115274.0000 567676.0000 515758.0000 555539.0000 DL-.alpha.-Aminopimelic acid 204624.0000 188385.0000 71390.0000 125713.0000 891210.0000 51712.0000 DL-Arginine 756469.0000 10059706.0000 83489776.0000 18325170.0000 887484.0000 352704.0000 DL-.beta.-Homoleucine 413047.0000 233899.0000 36433.0000 207364.0000 575197.0000 368772.0000 DL-Lanthionine 2011.8700 2011.8700 1899932.0000 2011.8700 2011.8700 2011.8700 DL-Octopamine 11621.0000 2984097.0000 3531090.0000 5013.0000 16845.0000 2781860.0000 DL-Ornithine 363784.0000 221733.0000 1593301.0000 540803.0000 389344.0000 324465.0000 DL-Phenylalanine 18191.0000 37542.0000 2290314.0000 22588.0000 20843.0000 29580.0000 D-Mannosamine 3764499.0000 494510.0000 5108092.0000 933489.0000 3200456.0000 869217.0000 D-myo-Inositol-1-phosphate 54688.0000 37765.0000 21075.0000 52037.0000 173226.0000 480562.0000 D-Psicose 58679132.0000 239981.0000 7217445.0000 10512935.0000 40379272.0000 331414.0000 D-Pyroglutamic acid 10810.0000 164190.0000 41750.0000 700636.0000 795968.0000 1368698.0000 D-Sorbitol 3557266.0000 130104.0000 10586.3700 367740.0000 497523.0000 97660.0000 D-(+)-Trehalose 523104832.0000 2435036.0000 70745952.0000 98836440.0000 362245696.0000 1489664.0000 D-Turanose 67910782.0000 287603.2600 8604144.2600 12341586.2600 46975344.0000 198893.2600 D-Xylulose 2585746.0000 5334.0000 265937.0000 520363.0000 1759787.0000 533.4500 Eleutheroside B 15642.0000 59095.0000 945.2400 1671095.0000 945.2400 22877.0000 Ergothioneine 762.6800 762.6800 1983233.0000 14494.0000 60823.0000 762.6800 Erlose 2091616.0000 2585966.9500 730425.1700 3356515.0000 966175.0000 182993.9500 Erythrodiol 6792.0000 1410214.0000 18591.0000 379791.0000 84279.0000 136221.0000 Ethanolamine 458297.0000 13345172.0000 981677.0000 10924907.0000 1443207.0000 4964417.0000 Ethyl 4-hydroxyquinoline-2-carboxylate 869365.0000 2231795.0000 888732.0000 1727110.0000 1356247.0000 1670336.0000 Farnesal 575.2900 575.2900 575.2900 575.2900 526680.0000 5753.0000 Feruloylputrescine 5787.6200 5787.6200 5787.6200 5787.6200 57876.0000 19378058.0000 Galactinol 70984.0000 2251908.0000 78504.0000 56767.0000 35033.0000 3503.3400 Galactosamine 22466672.0000 141208.0000 3791059.0000 4363502.0000 15565560.0000 246004.0000 .gamma.-Aminobutyric acid 615504.0000 32773094.0000 1360100.0000 13962935.0000 6009671.0000 21480745.0000 gamma-Glutamylleucine 21220.0000 82794.0000 16502897.0000 104975.0000 91979.0000 68401.0000 gamma-Glutamylmethionine 1162.9100 27547.0000 8370043.0000 18071.0000 17580.0000 11629.0000 .gamma.-Glutamyl-(S)-allyl-L-cysteine 350286.5700 48243.6000 416814640.0000 59267.5700 23791.5700 17717.5700 gamma-Glutamyltyrosine 908.9800 908.9800 1661283.0000 908.9800 908.9800 908.9800 Geranic acid 697058.0000 433030.0000 236502.0000 577052.0000 1899548.0000 467287.0000 Geraniol 2059.4000 765778.0000 2059.4000 2059.4000 2059.4000 2059.4000 Ginkgotoxin 44926.0000 127189.0000 662944.0000 34840.0000 51422.0000 33367.0000 Glabridin 2495426.0000 28100.7900 28100.7900 28100.7900 28100.7900 28100.7900 Gln-Ala 562046.0000 741119.0000 172050.0000 1898233.0000 1194355.0000 183181.0000 Gln-Arg 711.0200 73624.0000 7110.0000 301919.0000 82678.0000 711.0200 Gln-Gln 283401.0000 221305.0000 926109.0000 1227914.0000 272754.0000 62895.0000 Gln-Leu-Arg 508.2200 5482.0000 508.2200 44513.0000 11238.0000 5082.0000 Glucose 1-phosphate 242841.0000 220063.0000 22006.2100 481157.0000 419872.0000 1475063.0000 Glucose-6-phosphate 61633.0000 169699.0000 6163.2500 191869.0000 603370.0000 358755.0000 Glu-Gly-Arg 89648.0000 68717.0000 119420.0000 1106973.0000 975004.0000 5953.0000 Glu-Phe 158866.0000 1236.3900 236385952.0000 25300.0000 22110.0000 50588.0000 Glu-Phe-Arg 1089.3700 1089.3700 539980.0000 10894.0000 1089.3700 1089.3700 Glutamic acid 13519279.0000 87265512.0000 47561412.0000 9486118.0000 57793516.0000 567985216.0000 Glutamine 3731010.0000 39435368.0000 10829547.0000 622355776.0000 155999936.0000 355962368.0000 Glutathione (reduced) 56621.0000 142475.0000 125610.0000 80166.0000 11504397.0000 2901020.0000 Glu-Thr 1315.7300 1315.7300 1315.7300 13157.0000 1315.7300 1315.7300 Gly-Ala-Lys 530.8200 133896.0000 530.8200 487730.0000 67038.0000 5308.0000 Gly-Arg 277798.0000 566741.0000 88861.0000 1402281.0000 715611.0000 49598.0000 Glycine 109865.0000 267753.0000 353566.0000 259777.0000 415567.0000 261677.0000 Glycyl-L-4-hydroxyproline 77943.0000 45089.0000 88619.0000 385045.0000 506325.0000 640.0500 Gly-Glu-Lys 63462.8100 63462.8100 63462.8100 63462.8100 3736240.0000 63462.8100 Gly-Leu-Arg 74616.0000 72550.0000 7128.0000 504800.0000 125409.0000 25140.0000 Guanine 194377.0000 286566.0000 458943.0000 499491.0000 284639.0000 2039037.0000 Guanosine 529737.0000 751773.0000 1201555.0000 1338841.0000 695808.0000 5458125.0000 H-gamma-glutamyl-glutamine 1216.4800 72475.0000 12165.0000 800545.0000 308424.0000 513219.0000 His-Pro 85858.0000 53324.0000 169991.0000 170010.0000 160880.0000 257931.0000 Histamine 155791.0000 4748952.0000 422264.0000 318957.0000 257864.0000 18071952.0000 Histidine 1862747.0000 2903814.0000 23749390.0000 13934442.0000 4228798.0000 45962172.0000 His-Val 267283.0000 186149.0000 115613.0000 1188364.0000 436386.0000 11561.3200 Homoarginine 108358.0000 388953.0000 5588572.0000 184483.0000 64277.0000 298219.0000 Hypoxanthine 761733.0000 804737.0000 377108.0000 2179374.0000 1686923.0000 320865.0000 Iberin 2709772.0000 61328.0000 119993.0000 127752.0000 106867.0000 2523544.0000 Ile-Arg 186678.0000 247763.0000 326617.0000 1250695.0000 450654.0000 189804.0000 Ile-Ile 274359.0000 558253.0000 91206.0000 592713.0000 518514.0000 308688.0000 Indole-3-carboxaldehyde 8632.0000 349603.0000 863.1700 248710.0000 863.1700 863.1700 Indole-3-pyruvic acid 13187.0200 13187.0200 13187.0200 13187.0200 13187.0200 422262.0000 Inosine 419238.0000 303438.0000 212894.0000 952291.0000 784677.0000 178238.0000 Isoeugenyl acetate 425.1400 1938570.0000 4251.0000 8803.0000 9137.0000 5991.0000 Isoleucine 3463618.0000 3441300.0000 2534439.0000 45277080.0000 3562593.0000 9474548.0000 Isovaleryl-L-carnitine 32970.0000 29636.0000 457308.0000 62209.0000 62003.0000 24241.0000 Kaempferol-3-O-rutinoside 2498.5500 40836.0000 2498.5500 2498.5500 376151.0000 2498.5500 Kaempferol-7-O-neohesperidoside 1407.5200 18068.0000 1407.5200 1407.5200 304971.0000 1407.5200 Lactitol 37300920.0000 119301.0000 548934.0000 7497.2000 165827.0000 74972.0000 L-(.+/-.)-Alliin 264648.5500 220550.3500 159535976.0000 220550.3500 220550.3500 220550.3500 L-Asparagine 635266.0000 151402.0000 601366.0000 8398968.0000 10145857.0000 1404502.0000 L-Aspartic acid 2024530.0000 3235227.0000 381118.0000 2414745.0000 9588352.0000 13841631.0000 L-beta-Homothreonine 70401.0000 218319.0000 1637707.0000 34002.0000 292980.0000 235720.0000 L-Citrulline 205802.0000 3610159.0000 11423161.0000 2077559.0000 896217.0000 7749401.0000 Leu-Arg 286268.0000 632352.0000 605693.0000 1878237.0000 673159.0000 808803.0000 Leu-Phe 4879.0000 147756.0000 487.8900 152145.0000 71728.0000 220039.0000 L-.gamma.-Glutamyl-L-glutamic acid 11884.0000 22188.0000 11951.0000 2246.0000 43884.0000 511251.0000 L-Glutamic acid 17543.0000 326895.0000 91293.0000 31550.0000 302157.0000 1546099.0000 L-Glutamic acid_ dimethyl ester 22956.0000 72451.0000 69564.0000 136148.0000 291766.0000 403189.0000 L-Glutamine 1800049.0000 19334588.0000 5148214.0000 318692448.0000 77832968.0000 183459504.0000 L-Histidine 1501367.0000 390729.0000 1409941.0000 2032986.0000 1622315.0000 2589766.0000 L-Histidinol 10053.0000 611156.0000 105231.0000 82296.0000 29167.0000 25724.0000 Linalool oxide 7729.0000 68898.0000 5351.0000 27251.0000 895371.0000 9603.0000 Linamarin 79187.0000 195476.0000 3129.2900 298690.0000 205906.0000 727687.0000 L-Leucyl-L-leucine methyl ester 73432.0000 126731.0000 89183.0000 1474467.0000 146681.0000 799252.0000 L-Methionine 142142.0000 32900.0000 31352.0000 164250.0000 244721.0000 798245.0000 L-NG-Monomethylarginine 8198.6900 551594.0000 279081.0000 100250.0000 8198.6900 144105.0000 L-Saccharopine 3425.0000 55453.0000 61206.0000 215900.0000 126185.0000 34250.0000 L-Tryptophan 72168.0000 262226.0000 1024726.0000 1903487.0000 1867945.0000 2556766.0000 Luteolin 655.3400 6553.0000 655.3400 655.3400 276684.0000 655.3400 Luteolin 7-glucoside 6906.0000 690.5800 690.5800 690.5800 930500.0000 690.5800 Lys-Ala 164918.0000 156584.0000 8081.0000 776226.0000 279822.0000 69341.0000 Lys-Gln 27941.0000 107700.0000 2794.0800 354170.0000 133286.0000 2794.0800 Lys-Gly 47389.0000 104280.0000 9210.0000 242507.0000 138274.0000 17751.0000 Lysine 4577598.0000 2204082.0000 36467900.0000 15496573.0000 7852710.0000 15389387.0000 Lys-Leu 538170.0000 986009.0000 172735.0000 2989246.0000 1013209.0000 394310.0000 Lys-Val 334473.0000 416629.0000 560696.0000 2592331.0000 432197.0000 8104902.0000 Maltitol 3466724.0000 238985.0000 7415.0000 19343.0000 8440.0000 96347.0000 Maltotriose 91556.0000 2473291.1800 769931.0000 16812.1800 6426.4400 6426.4400 Melezitose 11919761.0000 11155.0000 27834992.0000 11246458.0000 1926773.0000 8264.0000 Melibiose 328146.0000 8549196.0000 34282.0000 261593.0000 187498.0000 103214.0000 Met-Arg 756.8000 17781.0000 756.8000 325469.0000 7568.0000 23110.0000 Methacholine 69427.0000 405009.0000 69555.0000 155296.0000 109984.0000 11742.0000 Methionine 964055.0000 205562.0000 290003.0000 1334566.0000 1442846.0000 4364102.0000 Methionine sulfoxide 133487.0000 321297.0000 226717.0000 844768.0000 346496.0000 243844.0000 Methioninesulfoxide A 845400.0000 658323.0000 180461.0000 1245242.0000 1548103.0000 180764.0000 Mevalonic acid 9836.0000 39477.0000 428.5200 428.5200 354142.0000 4285.0000 Monolinolenin (9c_12c_15c) 9373.3000 12200896.0000 22857.0000 2628098.0000 144560.3000 184257.3000 N-2-Hydroxycyclopentyladenosine 473.4300 473.4300 473.4300 65808.0000 473.4300 9830.0000 N2_N2-Dimethylguanosine 664.1200 6641.0000 22644.0000 22238.0000 664.1200 1170994.0000 N-3-Hydroxydecanoyl-L-homoserine lactone 207436.0000 773510.0000 764988.0000 1233253.0000 789968.0000 908446.0000 N6-Isopentenyladenosine 52059.0000 97437.0000 2505.3400 707825.0000 25450.0000 25053.0000 N8-Acetylspermidine 204201.0000 257817.0000 245343.0000 242513.0000 411773.0000 1116510.0000 N-Acetyl-D-galactosaminitol 1591962.0000 2552368.0000 122289.0000 872104.0000 2410974.0000 160924.0000 N-Acetyl-D-glucosamine 869618.0000 34765.0000 41204.0000 1112484.0000 828037.0000 4175082.0000 N-Acetyl-D-lactosamine 1283203.0000 27196.0000 158800.0000 226867.0000 1022282.0000 2719.6400 N-Acetyl-DL-valine 888137.0000 2286429.0000 1022950.0000 899788.0000 160257.0000 1333993.0000 N-Acetylhistidine 497659.0000 1548822.0000 164593.0000 464370.0000 2194836.0000 124805.0000 N-Acetylneuraminic acid 70077.0000 526496.0000 14377.0000 798664.0000 277330.0000 1267566.0000 N-acetyl putrescine 2192422.0000 1113216.0000 807444.0000 1445551.0000 1329901.0000 15766198.0000 N-.alpha.-Acetyl-L-arginine 376612.0000 13053127.0000 6338343.0000 1838564.0000 2109054.0000 1892178.0000 N-.alpha.-Acetyl-L-ornithine 147012.0000 471009.0000 868636.0000 369499.0000 248200.0000 41052.3300 N.alpha.-Methyl-L-lysine 469906.0000 1722489.0000 1113529.0000 674750.0000 593920.0000 269798.0000 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 275519.0000 284690.0000 2349543.0000 1891278.0000 433789.0000 4858819.0000 N-Carboxyethyl-.gamma.-aminobutyric acid 281592.0000 1240950.0000 1449213.0000 123254.0000 550508.0000 127433.0000 N-epsilon-Acetyllysine 130802.0000 588128.0000 3572862.0000 509260.0000 841522.0000 1888133.0000 N.epsilon.-Methyl-L-lysine 223936.0000 17275.0000 8004790.0000 500827.0000 108986.0000 259537.0000 Nicotinamide 1864949.0000 10303741.0000 8491940.0000 2282780.0000 3728093.0000 3445870.0000 Nicotinamide riboside 5302993.0000 729086.0000 4389747.0000 449628.0000 8722232.0000 247229.0000 Nicotinic acid 233254.0000 292649.0000 52233.0000 2628870.0000 784959.0000 231898.0000 Nipecotic acid 66543.0000 3577047.0000 22174.0000 55986.0000 16817.0000 33974.0000 N-Methylalanine 1903741.0000 130813480.0000 4873799.0000 58492444.0000 25483396.0000 100047272.0000 N-Methylanthranilic acid 28130.0000 21234.0000 165429.0000 17932.0000 4293940.0000 30216.0000 N-Methylglutamic acid 1620516.0000 193760.0000 1588348.0000 1426414.0000 2094549.0000 721975.0000 N-Methyl-L-proline 1414956.0000 697511.0000 11399425.0000 4837964.0000 2449660.0000 4713950.0000 N-Methyl-L-threonine 214107.0000 1051579.0000 256791.0000 1654179.0000 308386.0000 244531.0000 N-Methyllysine 44736.0000 89359.0000 95934.0000 201767.0000 239024.0000 767.6900 N-Methylphenylalanine 551.5200 6052.0000 298918.0000 6977.0000 7859.0000 6857.0000 N-Methylproline 166405.0000 314484.0000 975081.0000 251139.0000 464486.0000 258437.0000 N-Methyltryptamine 377038.1700 377038.1700 377038.1700 377038.1700 377038.1700 3770382.0000 N-Methylvaline 1666283.0000 3229002.0000 12008135.0000 28588244.0000 3481295.0000 8559890.0000 N_N-Dimethylarginine 1411965.0000 5188103.0000 18714788.0000 7845569.0000 2275401.0000 15568503.0000 N-omega-Acetylhistamine 176211.0000 86378.0000 39696.0000 175443.0000 57173.0000 78615.0000 N-Tetradecanoyl-DL-homoserine lactone 3375405.0000 14208081.0000 636443.0000 32847088.0000 20079976.0000 15486609.0000 Oleamide 3399724.0000 2550553.0000 2979370.0000 1030018.0000 3841051.0000 547997.0000 O-Methyl-L-threonine 244334.0000 254562.0000 1563319.0000 190060.0000 4388100.0000 67358.0000 Ornithine 346887.0000 207485.0000 1674765.0000 606829.0000 480819.0000 374366.0000 Palatinose 66462.0000 2739.1000 594345.0000 2739.1000 2739.1000 2739.1000 Pantothenic acid 2396932.0000 4023064.0000 3975954.0000 6651222.0000 3611898.0000 4571666.0000 p-Coumaric acid 140114.0000 655.3800 6554.0000 655.3800 12344897.0000 143416.0000 Pelargonidin 6798.0000 679.7900 679.7900 679.7900 4578255.0000 679.7900 Phe-Arg 41764.0000 134159.0000 142653.0000 389876.0000 81892.0000 187887.0000 Phe-Lys 569.7700 68426.0000 5698.0000 9692.0000 10460.0000 48440.0000 Phenylacetaldehyde 336.6600 26358.0000 26362.0000 336.6600 336.6600 301289.0000 Phenylacetaldehyde isomer a 415.6700 197949.0000 745283.0000 33645.0000 1837484.0000 379724.0000 Phenylacetaldehyde isomer b 16327.0000 7841766.0000 36957568.0000 96152.0000 89502.0000 18648580.0000 Phenylalanine 1152631.0000 2659394.0000 7627156.0000 15639706.0000 2514098.0000 29380470.0000 Phenylethanolamine B 114341.0000 2754144.0000 13264063.0000 129207.0000 115068.0000 6603020.0000 Pheophorbide a 4955.8400 5409880.0000 4955.8400 49558.0000 417906.0000 4955.8400 Phloretin 444954.0000 1008.0900 1008.0900 1008.0900 1008.0900 1008.0900 Phytosphingosine 720895.0000 406683.0000 303596.0000 170131.0000 288108.0000 2386504.0000 Pipecolic acid 31415.0000 22083280.0000 3808309.0000 625753.0000 2313144.0000 1115517.0000 Pro-Glu 3551.8700 237192.0000 3551.8700 2079902.0000 269969.0000 508021.0000 Pro-Leu-Lys 34715.0000 2650583.0000 424897.0000 1070624.0000 424889.0000 2397521.0000 Proline 1635795.0000 7307320.0000 75482824.0000 22822598.0000 7935434.0000 4345232.0000 Proline-hydroxyproline 6401.5700 6401.5700 6401.5700 3294416.0000 64016.0000 6401.5700 Propanoic acid_ 2-(1H-benzimidazol-2-ylthio)-_ 2-[(5-bromo-2-hydroxyphenyl)methylene]hydrazide 4022.1200 556431.0000 4022.1200 4022.1200 4022.1200 4022.1200 Propionylcarnitine 5936.0000 9672.0000 67157.0000 12850.0000 48100.0000 528.4500 Putrescine 1371898.0000 1121999.0000 696143.0000 6270151.0000 5616848.0000 7929368.0000 Pyridoxal phosphate 20251.0000 581163.0000 196327.0000 419613.0000 1301882.0000 39043.0000 Pyridoxamine 124622.0000 123299.0000 1249094.0000 393056.0000 139076.0000 686738.0000 Pyridoxine 684258.0000 79040.0000 140023.0000 131061.0000 167153.0000 525610.0000 PyroGlu-Pro 21671.0000 47553.0000 1097543.0000 234912.0000 273074.0000 529339.0000 Pyroglutamic acid 2316189.0000 15700197.0000 8784131.0000 20365190.0000 14090480.0000 111131704.0000 Quercetin-3_7_3^_4^-tetramethyl ether 34157.5000 921501.0000 34157.5000 34157.5000 34157.5000 34157.5000 (R)-Butyrylcarnitine 10255.0000 4739.0000 126794.0000 24030.0000 7692.0000 473.8600 Retinoic acid 13889.0000 121029.0000 7091.0000 31562.0000 74904.0000 134856.0000 roseoside 34646.0000 1016517.0000 4878.0000 6253.0000 122907.0000 76796.0000 S-Adenosyl-homocysteine 10993.0000 585280.0000 194100.0000 262162.0000 281408.0000 32028.0000 S-Adenosyl-L-methionine 118477.0000 959586.0000 132369.0000 1034918.0000 2625946.0000 4789372.0000 S-Allyl-L-Cysteine 19842.5800 372385.0000 7910310.0000 19842.5800 19842.5800 19842.5800 (S)-(-)-.alpha.-Methylbenzylamine 65009.0000 115398.0000 1762455.0000 131332.0000 227729.0000 5167032.0000 Sedanolide 33021.0000 73894.0000 40789.0000 12905723.0000 271364.0000 194964.0000 Ser-Arg 104363.0000 248976.0000 27046.0000 1257910.0000 252533.0000 81437.0000 Serine 1330200.0000 3258139.0000 4228398.0000 10280822.0000 10666770.0000 3239495.0000 Shikimic acid 89996.0000 33786.0000 6184176.0000 72890.0000 143578.0000 66868.0000 Sinapyl alcohol 1555.7900 134412.0000 1555.7900 3097334.0000 5188.0000 27983.0000 S-Methyl-L-cysteine 445.7400 445.7400 983852.0000 4457.0000 445.7400 445.7400 Stachyose 499671.0000 340643.0000 84778.0000 5564.0000 556.4200 556.4200 Stearidonic acid 10842.0000 2217662.0000 23206.0000 604188.0000 84559.0000 497351.0000 Sucrose 95632564.0000 16831041.0000 103153401.0000 114935351.0000 97202952.0000 16360415.0700 Swainsonine 3800.0000 282651.0000 948089.0000 12190.0000 107450.0000 62155.0000 Targinine 1151865.0000 3386735.0000 82186368.0000 11584470.0000 1402560.0000 15075698.0000 Tetradonium 279218.0000 1029255.0000 318141.0000 652440.0000 632758.0000 316177.0000 Thiamine 550523.0000 1398916.0000 9982411.0000 9348726.0000 885071.0000 2215089.0000 Thr-Ala 359250.0000 99084.0000 118870.0000 239701.0000 649398.0000 1458038.0000 Thr-Arg 140708.0000 268080.0000 101345.0000 1428666.0000 590452.0000 92091.0000 Threonine 657504.0000 3503770.0000 5495604.0000 23636504.0000 10182594.0000 5841830.0000 Thymol 99559.0000 66466.0000 53283.0000 1000722.0000 197880.0000 157317.0000 Tiliroside 52702.3200 52702.3200 52702.3200 52702.3200 527023.0000 52702.3200 trans-3_5-Dimethoxy-4-hydroxycinnamaldehyde 2919.5900 2919.5900 2919.5900 552406.0000 2919.5900 2919.5900 trans-4-Hydroxy-L-proline 301749.0000 121478.0000 332075.0000 56739.0000 651571.0000 43887.0000 trans-Ferulic acid 8486.0000 735491.0000 4380.0000 3439.0000 343.9300 343.9300 trans-Traumatic acid 1077.8200 758396.0000 1077.8200 10778.0000 1077.8200 28710.0000 Tributylamine 248480.0000 646422.0000 11688.0000 135135.0000 239894.0000 259647.0000 Triethanolamine 990174.0000 1135246.0000 1946439.0000 1010450.0000 10658226.0000 3358923.0000 Tri(ethylene glycol) monoethyl ether 551000.0000 683512.0000 368931.0000 632874.0000 521761.0000 416199.0000 Triethyl phosphate 2672858.0000 1886631.0000 358545.0000 2355982.0000 2076392.0000 1338626.0000 Tripropylamine 26369.0000 540316.0000 6932.0000 21151.0000 51114.0000 35063.0000 Tris(hydroxymethyl)aminomethane 829336.0000 682082.0000 284691.0000 212669.0000 1202204.0000 266514.0000 Tryptamine 816.6500 12985.0000 816.6500 816.6500 8166.0000 7286339.0000 Tryptophan 178461.0000 596007.0000 2446191.0000 4475166.0000 4323285.0000 5683144.0000 Tyr-Lys 9008.0000 6609.0000 660.9100 21131.0000 660.9100 660.9100 Tyrosine 16404.0000 306562.0000 655711.0000 954537.0000 272464.0000 360938.0000 Uracil 290244.0000 305566.0000 198296.0000 992741.0000 190971.0000 1143511.0000 Uridine 239795.0000 1988.4400 167174.0000 526255.0000 101013.0000 1666398.0000 Uridine 5^-monophosphate 1856.6600 1048922.0000 14286.5100 175494.0000 244660.0000 1381996.0000 Val-Arg 232813.0000 513184.0000 722762.0000 1006996.0000 512627.0000 312277.0000 Valerenic acid 9035.0000 32633.0000 5226.0000 442.7900 725247.0000 4428.0000 Val-Gln 20462.0000 131684.0000 38745.0000 838972.0000 344311.0000 2046.2100 Val-Lys 38469.0000 1802190.0000 531573.0000 190636.0000 786600.0000 8104902.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 10-Hydroxy-2-decenoic acid 1.2 133.1008_151.1114 1_15N2-L-Arginine iSTD 6451924 ESI (+) 1,3,4,6-Tetra-O-acetyl-.beta.-D-mannopyranose 8.4 109.0282 1,3-Benzenediol, 5-methyl-4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- 2.7 135.1165 1,4-Cyclohexanedione 1 113.0595 1,5-Pentanediamine 7.1 86.0962 1,6-Anhydro-2,3-O-isopropylidene-.beta.-D-mannopyranose 9.3 127.0387 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate 9.1 369.0064 1_CUDA iSTD 20312430 ESI (+) 1_D10-Isoleucine iSTD 20378674 ESI (+) 1_D10-Leucine iSTD 43160664 ESI (+) 1_D3-1-Methylnicotinamide iSTD 268225904 ESI (+) 1_D3-AC(2:0) iSTD 61678492 ESI (+) 1_D3-Aspartic Acid iSTD 3321852 ESI (+) 1_D3-Creatine iSTD 77982160 ESI (+) 1_D3-Creatinine iSTD 347542240 ESI (+) 1_D3-DL-Alanine iSTD 19306786 ESI (+) 1_D3-DL-Glutamic acid iSTD 18052860 ESI (+) 1_D3-Histamine, N-methyl- iSTD 4129051 ESI (+) 1_D3-L-Carnitine iSTD 139970048 ESI (+) 1_D3-Serine iSTD 6141169 ESI (+) 1_D4-Cystine iSTD 1741027 ESI (+) 1_D5-Glutamic acid iSTD 15113738 ESI (+) 1_D5-L-Glutamine iSTD 14507217 ESI (+) 1_D5-Threonine iSTD 4337174 ESI (+) 1_D7-Arginine iSTD 17902142 ESI (+) 1_D7-Proline iSTD 53751872 ESI (+) 1_D8-Phenylalanine iSTD 12247054 ESI (+) 1_D8-Tryptophan iSTD 3849507 ESI (+) 1_D9-Betaine iSTD 348940640 ESI (+) 1_D9-Butyrobetaine iSTD 250531232 ESI (+) 1_D9-Choline iSTD 106542840 ESI (+) 1_D9-Crotonobetaine iSTD 356256800 ESI (+) 1_D9-TMAO iSTD 80877928 ESI (+) 1-Hexadecylamine 1.7 242.2838 1H-Imidazole, 1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]- 1.4 367.2085 1-Methylnicotinamide 6.1 137.0708 1-Methyltryptophan 6.3 219.1121 1-naphthylamine 4.9 144.0804 1_Val-Tyr-Val iSTD 1908740 ESI (+) 2,4-Thiazolidinedione, 5-[[4-[2-(2-thienyl)ethoxy]phenyl]methylene]- 1 111.0261 2,6-Diaminopimelic acid 7.8 128.0704 2,6-Di-tert-butyl-4-hydroxymethylphenol 1.6 219.1738 2-alpha-Mannobiose 9.5 343.1228 2-Amino-1-phenylethanol 6.8 120.0806 2-Amino-2-methyl-1,3-propanediol 6 106.086 2-Aminoadipic acid 6.7 144.0652_162.0757 2'-Deoxyadenosine 3.8 252.1087 2'-Deoxycytidine 5'-monophosphate 1.2 330.0417 2'-Deoxyguanosine 6.4 268.1035 2-Hydroxy-5-nitrobenzyl alcohol 8.7 170.042 2'-O-Methyladenosine 2.4 282.1194 2'-O-Methylguanosine 5.7 298.1142 (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 1.8 192.0684 2-tert-Butyl-p-quinone 4 137.0958 3,4-Dihydroxyphenylacetic acid 1.1 169.0492 3,4-Dihydroxyphenylalanine (DOPA) 8.2 198.0733 (3,4-Dihydroxyphenyl)ethanol 4.2 119.0489 3,4-Dimethylmethcathinone 5 174.1292 3,7,4'-Trihydroxyflavone 6.4 271.0593 3,7-Dihydroxy-3',4'-dimethoxyflavone 1.1 315.0856 3.alpha.,4.beta.,3.alpha.-Galactotetraose 9.7 689.2095 3.alpha.,4.beta.-Galactotriose 9.2 527.1573 3.alpha.-Galactobiose 8.4 347.094 3.alpha.-Mannobiose 8.4 343.1227 (3-Carboxypropyl)trimethylammonium 7.7 146.1172 3-Cyclopentene-1-octanoic acid, 2-(3-hydroxy-1-penten-1-yl)-5-oxo- 1.1 291.1948 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 9.1 313.05 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)-rel- 1.1 237.1478 3'-Galactosyllactose 8.4 509.1465 3-Hydroxy-4-methoxybenzyl alcohol 1.4 137.0594 3-Hydroxy-6,3',4'-trimethoxyflavone 1 329.1013 3-Methoxytyramine 5.3 151.075 3-Methylcytidine 7 258.1081 3-Methylhippuric acid 9.2 119.0529 3-Methylhistidine 9.4 170.092 3-Methylthiopropylamine 5 106.0682 3-Pyridinecarboxaldehyde 1.7 108.0441 3-Pyridinemethanol 1.4 110.0598 (3R)-4,4-Dimethyl-2-oxotetrahydro-3-furanyl beta-D-glucopyranoside 4 315.1045 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid 7.9 239.1055 4,4-Dimethyl-L-glutamic acid 8.2 176.0914 4',7-Dimethoxy-3-hydroxyflavone 1 299.0908 4-Acetamidobutyric acid 2.1 146.0809 4-Aminobenzoic acid 7.3 138.0546 4-Guanidinobutyric acid 7.6 146.0921 4-Hydroxy-3-methoxyamphetamine 5.1 182.1172 4-Hydroxyhippuric acid 2.2 196.0601 4-(Hydroxymethyl)-1-isopropyl-3-cyclohexen-1-yl beta-D-glucopyranoside 2 355.1721 4-Ketopimelic acid 4.4 129.0543 4'-Methoxypelargonidin 1.1 285.0752 4-Methyl-5-thiazoleethanol 1.3 144.0475 4-Methylbenzyl alcohol 1.3 105.0696 4-Pyridoxic acid 4.3 184.0635 5,3'-Dihydroxy-6,7,4'-trimethoxyflavone 1.1 345.0963 5-Amino-1-methyl-2-piperidinone 1.2 112.0755 5-Androstene-3.beta.,17.beta.-diol 1.4 159.1165 5-Hydroxy-2-methylpyridine 1.3 110.0598 5-Methylcytidine 6.4 258.1082 5-Methylcytosine 5.9 126.0659 5'-S-Methyl-5'-thioadenosine 2.5 298.0963 6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 6.7 493.0969 6-Methyladenosine 7.3 282.1192 6''-O-Malonylgenistin 7.4 519.1121 7-Methylguanosine 7.4 298.1141 9(10)-Epoxy-12Z-octadecenoic acid 1.1 297.2418 9-Oxo-10E,12Z,15Z-octadecatrienoic acid 1.4 275.2 9-Oxo-10E,12Z-octadecadienoic acid 1 277.2157 Abietic acid 1.1 123.1166_303.2317 (+)-Abscisic acid 1.2 247.1324 Abscisic acid 1.2 265.143 Acetylcarnitine 7.1 204.1227 Acetyl coenzyme A 1.4 303.1369 Acetyleugenol 1.9 165.0907 Adenine 4.5 136.0615 Adenosine 4.8 268.1035 Adenosine 5'-monophosphate 9 348.0698_370.0515 Agmatine 8.9 131.1289 Ala-Ala 8.3 161.0917 Ala-Ile 7.6 203.1387 Ala-Lys 9.7 218.1493 Alanine 8 90.0548 Ala-Val-Arg 9.2 345.2238 Aleuritic acid 1.4 269.2107_305.2318 Allantoic acid 8.6 177.0614 Allicin 1 163.0242 .alpha.,.beta.-Trehalose 9.2 360.1493 .alpha.-Guanidinoglutaric acid 8.7 102.0548 .alpha.-Ionone 5.1 175.1477 Apigenin 7-O-neohesperidoside 7 579.1697 Apiin 5.8 433.1119 Arg-Ala 9.6 246.1556 Arg-Gln 9.8 303.1771 Arg-Gly 9.8 232.1399 Arginine; [M+H]+; HCD (NCE 20-30-40%) 9.9 175.1186 Argininosuccinic acid 9.9 291.1295 Arg-Leu 8.6 288.2025 Arg-Pro 9.5 272.1712 Arg-Tyr 9.2 338.1818 Arg-Val 9 274.1867 Asn-Arg 9.8 289.1613 Asparagine 8.7 133.0604 Astragalin 4.5 449.107 Benzyl alcohol 1.3 91.0541 .beta.-Carboline-1-propionic acid 8.1 263.0734 .beta.-Gentiobiose 9.1 325.1122_360.1494 Betaine 7.1 118.0859 .beta.-Sitosterol 1.2 397.382 Bisabolol oxide A 1.1 221.1895 Caffeic acid 6.7 181.0492 Caffeine 1.2 195.0874 (+)-Camphor 6.2 153.127 Carnitine 7.7 162.1121 Carnosine 9.6 227.1132 (-)-Carveol 1.1 135.1165 (-)-Caryophyllene oxide 0.9 203.1791 Castanospermine 2.6 190.1071 (+)-Catechin 2.1 291.0859_123.0471 Choline 5 104.1066 Chromone-3-carboxylic acid 8.6 191.0398 Cinnamaldehyde 9.2 133.0605 cis-Jasmone 0.9 165.1271 Citric acid 10 210.0605 Citrulline 8.8 176.1026 Coniferyl alcohol 2 131.0489 Creatine 8 132.0765 Creatinine 4.7 114.0659 Curcumol 1 219.1739 Cystine 9.9 241.0307 Cytidine 6.8 244.0923 Cytidine-5'-monophosphate 9.5 324.0583 Cytosine 6.8 112.0503 D-2-Aminoadipic acid 8.4 162.0757 .delta.-Octalactone 1.1 143.1064 D-erythro-Imidazolylglycerol phosphate 4.5 111.055 D-Fructose 6-phosphate 9.5 283.0186 D-Glucosamine 8.8 162.0757 D-Glucose 6-phosphate 9.7 243.026_283.0184 Dicyclohexylamine 2.4 182.1899 Digalacturonic acid 10.2 388.1078_393.0633 (+)-Dihydrocervone 3.5 153.127 Dikegulac acid 6.3 275.1097 Dimethyl succinate 4.4 115.0388 DL-2-Methylglutamic acid 8 144.0652 DL-.alpha.-Aminopimelic acid 8 176.0913 DL-Arginine 9.5 130.0972 DL-.beta.-Homoleucine 2.7 146.1172 DL-Lanthionine 7.7 120.0111 DL-Octopamine 6.2 136.0755 DL-Ornithine 9.6 116.0704 DL-Phenylalanine 8.1 166.0859 D-Mannosamine 8.6 162.0757 D-myo-Inositol-1-phosphate 10.1 261.0367 D-Psicose 9.2 127.0387 D-Pyroglutamic acid 9.2 130.0496 D-Sorbitol 7.7 183.086 D-(+)-Trehalose 8.4 360.1491 D-Turanose 8.2 325.1121_360.1491 D-Xylulose 8.4 115.0387 Eleutheroside B 4.1 395.1304 Ergothioneine 7.8 230.0954 Erlose 9.4 543.131_527.1572 Erythrodiol 1 413.3771 Ethanolamine 7.2 62.0601 Ethyl 4-hydroxyquinoline-2-carboxylate 6.9 218.0761 Farnesal 2.7 203.1789 Feruloylputrescine 5.9 265.1543 Galactinol 9.7 343.1229 Galactosamine 8.4 180.0862 .gamma.-Aminobutyric acid 7.8 86.0599_104.0704 gamma-Glutamylleucine 8 261.1441 gamma-Glutamylmethionine 8.4 279.1004 .gamma.-Glutamyl-(S)-allyl-L-cysteine 8.2 162.058_291.1002 gamma-Glutamyltyrosine 8.6 311.1231 Geranic acid 1 169.122 Geraniol 5.1 137.1322 Ginkgotoxin 1.9 152.0703 Glabridin 7.7 189.094 Gln-Ala 8.7 218.1131 Gln-Arg 9.8 303.177 Gln-Gln 8.4 275.1344 Gln-Leu-Arg 9.1 416.2607 Glucose 1-phosphate 9.7 283.0184_261.0367 Glucose-6-phosphate 9.8 261.0367 Glu-Gly-Arg 8.7 361.1821 Glu-Phe 8.1 295.1282 Glu-Phe-Arg 8.8 451.2289 Glutamic acid 8.7 148.06 Glutamine 8.5 147.076 Glutathione (reduced) 9 308.0905 Glu-Thr 9.3 249.1076 Gly-Ala-Lys 9.7 275.1707 Gly-Arg 9.7 232.14 Glycine 8.3 76.0392 Glycyl-L-4-hydroxyproline 8.7 189.0866 Gly-Glu-Lys 8.8 333.1762 Gly-Leu-Arg 8.9 345.2238 Guanine 7.1 152.0564 Guanosine 7.1 284.0984 H-gamma-glutamyl-glutamine 9.6 276.1186 His-Pro 5.8 235.1185 Histamine 8.1 112.0867 Histidine 9.4 156.0764 His-Val 8.6 255.1447 Homoarginine 9.3 189.1342 Hypoxanthine 6.2 137.0455 Iberin 2.2 105.0367 Ile-Arg 8.9 288.2025 Ile-Ile 6 245.1855 Indole-3-carboxaldehyde 1.1 146.0597 Indole-3-pyruvic acid 5.8 204.0651 Inosine 6.2 291.0695 Isoeugenyl acetate 0.9 189.0906 Isoleucine 7.1 132.1016 Isovaleryl-L-carnitine 5.3 246.1695 Kaempferol-3-O-rutinoside 6.1 595.1646 Kaempferol-7-O-neohesperidoside 6.1 617.1459 Lactitol 8.6 367.1201 L-(.+/-.)-Alliin 7.7 178.0528_200.0348 L-Asparagine 8.7 116.034 L-Aspartic acid 9.2 134.0445_116.034 L-beta-Homothreonine 7.8 134.0809 L-Citrulline 8.8 176.1027_159.0761 Leu-Arg 8.8 288.2024 Leu-Phe 6.2 279.1698 L-.gamma.-Glutamyl-L-glutamic acid 9.4 277.1027 L-Glutamic acid 9.2 148.0601 L-Glutamic acid, dimethyl ester 5.9 144.0652 L-Glutamine 8.5 130.0496 L-Histidine 9.3 156.0765 L-Histidinol 8.3 142.0972 Linalool oxide 2 153.1271 Linamarin 8.5 248.1125 L-Leucyl-L-leucine methyl ester 6.5 146.1172 L-Methionine 7.3 133.0314 L-NG-Monomethylarginine 4.9 144.1128 L-Saccharopine 9.8 277.1389 L-Tryptophan 6.8 188.0703 Luteolin 4.9 287.0546 Luteolin 7-glucoside 4.8 471.089 Lys-Ala 9.6 218.1494 Lys-Gln 9.8 275.1707 Lys-Gly 9.8 204.1338 Lysine 9.5 147.1125 Lys-Leu 8.8 260.1965 Lys-Val 9.2 246.1807 Maltitol 9 367.1203 Maltotriose 9.6 505.1755_527.1573 Melezitose 9.3 527.157 Melibiose 9.7 360.1494 Met-Arg 9.1 306.159 Methacholine 6.6 160.1329 Methionine 7.3 150.058 Methionine sulfoxide 8.5 188.0348 Methioninesulfoxide A 8.5 166.0529 Mevalonic acid 4 131.07 Monolinolenin (9c,12c,15c) 1.6 353.2679_335.2573 N-2-Hydroxycyclopentyladenosine 3.1 352.1611 N2,N2-Dimethylguanosine 5.5 312.1296 N-3-Hydroxydecanoyl-L-homoserine lactone 2.2 102.0547 N6-Isopentenyladenosine 1.4 336.1646 N8-Acetylspermidine 8.8 188.1754 N-Acetyl-D-galactosaminitol 8.2 206.102 N-Acetyl-D-glucosamine 7.3 244.0788 N-Acetyl-D-lactosamine 8.4 204.0862 N-Acetyl-DL-valine 6.6 160.0965 N-Acetylhistidine 8 198.087 N-Acetylneuraminic acid 9.3 310.1128 N-acetyl putrescine 6.8 131.1176 N-.alpha.-Acetyl-L-arginine 8 217.1291 N-.alpha.-Acetyl-L-ornithine 9 115.0864_175.1073 N.alpha.-Methyl-L-lysine 6.9 144.1015 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 9.4 110.071 N-Carboxyethyl-.gamma.-aminobutyric acid 8.1 176.0914 N-epsilon-Acetyllysine 8 189.123 N.epsilon.-Methyl-L-lysine 9.3 161.1281 Nicotinamide 1.6 123.055 Nicotinamide riboside 7.4 123.055_255.097 Nicotinic acid 4 124.0391 Nipecotic acid 2.1 130.086 N-Methylalanine 7.7 104.0703 N-Methylanthranilic acid 1.1 152.0703 N-Methylglutamic acid 8.2 162.0758 N-Methyl-L-proline 9.5 130.086 N-Methyl-L-threonine 2.1 134.0808 N-Methyllysine 9.2 161.1281 N-Methylphenylalanine 6.1 180.1016 N-Methylproline 7.1 130.0859 N-Methyltryptamine 4.7 144.0805 N-Methylvaline 6.9 132.1016 N,N-Dimethylarginine 8.9 203.1499 N-omega-Acetylhistamine 5.9 154.0971 N-Tetradecanoyl-DL-homoserine lactone 9.4 102.0547 Oleamide 1 282.2786 O-Methyl-L-threonine 8.3 134.0809 Ornithine 9.6 133.0969 Palatinose 9.2 289.0914 Pantothenic acid 3.4 220.1175 p-Coumaric acid 3.6 165.0543 Pelargonidin 5.8 289.0701 Phe-Arg 8.7 322.1866 Phe-Lys 8.8 294.1807 Phenylacetaldehyde 5.3 121.0646 Phenylacetaldehyde isomer a 5.5 103.054 Phenylacetaldehyde isomer b 5.5 121.0645 Phenylalanine 6.8 166.0859 Phenylethanolamine B 5.5 138.0911 Pheophorbide a 1.1 593.2745 Phloretin 6 275.0909 Phytosphingosine 5.1 318.2997 Pipecolic acid 7.7 130.086 Pro-Glu 6.9 245.1145 Pro-Leu-Lys 9.1 357.2491 Proline 7.7 116.0704 Proline-hydroxyproline 8.6 229.1178 Propanoic acid, 2-(1H-benzimidazol-2-ylthio)-, 2-[(5-bromo-2-hydroxyphenyl)methylene]hydrazide 1.2 205.0492 Propionylcarnitine 6.3 218.1382 Putrescine 9.2 89.1071 Pyridoxal phosphate 2 150.0546 Pyridoxamine 9.5 169.0944 Pyridoxine 3.5 170.0808 PyroGlu-Pro 8.5 227.0998 Pyroglutamic acid 8.7 130.0496 Quercetin-3,7,3',4'-tetramethyl ether 1 359.1118 (R)-Butyrylcarnitine 5.7 232.1539 Retinoic acid 1 301.2159 roseoside 3.6 387.2005 S-Adenosyl-homocysteine 8.7 385.1279 S-Adenosyl-L-methionine 9.9 399.1436 S-Allyl-L-Cysteine 8.2 162.0579 (S)-(-)-.alpha.-Methylbenzylamine 4.5 105.0697 Sedanolide 1.4 149.1321 Ser-Arg 9.8 262.1506 Serine 8.6 106.0496 Shikimic acid 1.4 121.0316 Sinapyl alcohol 4.4 193.0856 S-Methyl-L-cysteine 8.8 119.0159 Stachyose 10 689.2094 Stearidonic acid 1 259.2053 Sucrose 8.8 365.1047_307.1017 Swainsonine 6.3 174.1122 Targinine 9.2 189.1342 Tetradonium 1.6 256.2994 Thiamine 6.7 265.1113 Thr-Ala 8.5 191.1022 Thr-Arg 9.7 276.1662 Threonine 8.2 120.0653 Thymol 1.4 151.1114 Tiliroside 3.1 595.1431 trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde 2.6 209.0804 trans-4-Hydroxy-L-proline 4 132.0652 trans-Ferulic acid 6.7 177.0542 trans-Traumatic acid 5.3 193.122 Tributylamine 1.7 186.2213 Triethanolamine 6.5 150.1122 Tri(ethylene glycol) monoethyl ether 1.2 179.1274 Triethyl phosphate 1 183.0777 Tripropylamine 2 144.1743 Tris(hydroxymethyl)aminomethane 7.8 122.0809 Tryptamine 4.8 161.1069 Tryptophan 6.8 205.0969 Tyr-Lys 9.2 310.1754 Tyrosine 7.6 182.0809 Uracil 4.8 113.0343 Uridine 4.8 267.0585 Uridine 5'-monophosphate 9.1 347.0244_325.0425 Val-Arg 9.2 274.1869 Valerenic acid 1.7 235.1688 Val-Gln 8.4 246.1444 Val-Lys 9.3 246.1808 METABOLITES_END #END