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Analysis: GC/MS POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
phosphatePhosphoric acidME1564661061C000091307.7298.9
pyruvatePyruvic acidME1564691060C000221130.6217
glucoseGlucoseME15644779025C000311780.9217
glycineGlycineME156451750C000371166101.9
alanineAlanineME1564155950C000411147.6115.9
succinateSuccinic acidME1564781110C000421348247
serineSerineME1564755951C000651389.1204
ascorbate (Vitamin C)Vitamin CME156420-C000721850.1332.1
sucroseSucroseME1564795988C000892136.1361.1
fructoseFructoseME1564365984C000951831305.1
beta-alaninebeta-AlanineME156422239C000991451.8174
glycerolGlycerolME156450753C001161311205
riboseRiboseME1564725779C001211639.2204
fumarateFumaric acidME156440-C001221382.1245
putrescinePutrescineME1564671045C001341705.8174
myo-inositolMyo-inositolME156464892C001371924.9217
malateMalic acidME156459525C001491502233
asparagineAsparagineME1564216267C001521651.2231
glycolate (hydroxyacetate)Glycolic acidME156452757C001601119177
acetoacetateAcetoacetic acidME15641396C001641285231.1
beta-hydroxypyruvateHydroxypyruvic acidME156423964C001681425.1221
thymineThymineME1564821135C001781429.1255
xyloseXyloseME156487135191C001811723.9204
1,3-dihydroxyacetoneDihydroxyacetoneME156399670C001841263103
lactateLactic acidME156457612C001861102.8116.9
ethanolamineEthanolamineME156434700C001891304174.1
glucono-1,5-lactoneGluconolactoneME1564447027C001981838275.1
arabinoseArabinoseME15641766308C002161631.6217
acetylphosphateAcetylphosphateME156414186C002271263211
isomaltoseIsomaltoseME156456439193C002522221.8204.1
gluconateGluconic acidME15644310690C002571879.4333
glycerateGlyceric acidME156449752C002581360.7189
homoserineHomoserineME15645312647C002631471218.1
ribuloseL-RibuloseME156473151261C003091662306.1
xyluloseXyluloseME1564885289590C003101668306.1
glucosamineGlucosamineME156446441477C003291851203
xylitolXylitolME1564856912C003791677.6307.2
mannitolMannitolME1564616251C003921839319.1
ribitolRibitolME1564706912C004741692.4217
lyxoseLyxoseME156458-C004761603.5204.1
erythritolErythritolME156429222285C005031517.5217
1,2-propanediol1,2-PropanediolME1563981030C005831041117
glucose-6-phosphate (G6P)Glucose 6-phosphateME1564485958C006682042.7387.2
sorbitolSorbitolME156477107428C007941843319.1
citramalateCitramalic acidME1564261081C008151490.7247
arabonateArabinonic acidME156419122045C008781736292.1
4-hydroxybutyrate (GHB)4-Hydroxybutyric acidME15641210413C009891277233.1
3-hydroxypropanoateHydroxypropionic acidME15640968152C010131187.1177.1
fucoseFucoseME15643919466C010181682.2204
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME156408441C010891203.5116.9
fructose 1-phosphateFructose 1-phosphateME15643765246C010941983.1445.2
inositol 2-phosphate (I2P)MaltuloseME156455-C011772072.9318.1
galactinolGalactinolME156441439451C012352226.1433.3
pyromucic acid2-Furoic acidME1564686919C015461181.2125
threonateThreonic acidME156481151152C016201560.7292.1
beta-sitosterolSitosterolME156424222284C017532380.8357.4
campesterolCampesterolME156425173183C017892353343.4
erythroseErythroseME15643294176C017961431.1217.1
arabitolArabitolME15641894154C019041687.5307.1
erythruloseErythruloseME1564335460032C020451496205.1
2-aminobutyrate2-Aminobutyric acidME156400439691C022611215.7130
digalacturonic acidDigalacturonic acidME1564286857565C022732220.9375.2
sinapyl alcoholSinapyl alcoholME1564765280507C023251923354.1
alpha-tocopherolalpha-TocopherolME15641614985C024772305.4502.5
gamma-tocopherolgamma-TocopherolME15644214986C024832264223.1
cyano-alanineCyanoalanineME15642713538C025121402140.9
2-hydroxyglutarate2-Hydroxyglutaric acidME15640243C026301576247
4-hydroxy catechol-ME15641110787C028141599342.2
2,3-butanediol2,3-ButanediolME156404262C030441075116.9
1-kestose1-KestoseME156396440080C036612376.9361.1
glucosaminateGlucosaminic acidME15644573563C037521900291.1
inositol 1-phosphate (I1P)Inositol 3-phosphateME156454440194C040062057.8318.1
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME156405677C040391422131
fructose-6-phosphateFructose 6-phosphateME15643869507C053451994.9315.1
xylonateXylonic acidME1564866602431C054111722292
2-hydroxybutyrate (AHB)2-Hydroxybutyric acidME156401440864C059841169.4131
trizma acetate2-Amino-2-methylol-propane-1,3-diolME1564846503C071821525306.2
melezitoseMelezitoseME15646292817C082432403361.1
threitolThreitolME156480169019C168841513217.1
maltuloseMaltuloseME15646044630390C196332157361.19
ethyl linoleate-ME1564355282184D015901963262.29
1-palmitoylglycerol (1-monopalmitin)MG 16:0/0:0/0:0ME15639714900-2119.5371.3
2-pyrrolidinone2-PyrrolidinoneME15640312025-1190.9142
3-deoxyglucosone3-DeoxyglucosoneME156406159630-1579.3129
3-deoxyoctulosonate-ME1564074636210-1942373.2
3-hydroxypyridine3-HydroxypyridineME1564107971-1187.1152
erythronate*Erythronic acidME1564302781043-1546.9292.1
erythronic gamma-lactoneErythrono-1,4-lactoneME1564315325915-1450247.1
methylphosphateMethanolphosphateME15646313130-1221240.9
palatinitol1,2,3-ButanetriolME1564653034828-2233204
ribonateRibonic acidME1564715460677-1663.1246.1
S-methylcysteineMethylcysteineME15647424417-1447.8162.1
trihydroxybutane1,2,3-ButanetriolME15648320497-1329.5117


Analysis: UPLC/MS/MS POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
nicotinamide adenine dinucleotide (NAD+)NAD+ME1566415893C000031370664.1164
adenosine 5-monophosphate (AMP)AMPME1565256083C000201210348.07037
glutamateGlutamic acidME156556611C00025700148.06044
lysineLysineME1566105962C00047603147.11281
aspartateAspartic acidME1565365960C00049675134.04479
glutathione, reduced (GSH)GlutathioneME156561124886C000511274308.09109
arginineArginineME156532232C00062650175.11896
glutamineGlutamineME1565575961C00064684147.07642
tryptophanTryptophanME1566946305C000782445205.09716
phenylalaninePhenylalanineME1566506140C000792056166.08626
tyrosineTyrosineME1566976057C000821516182.08117
uracilUracilME1567021174C001061149113.03456
cholineCholineME156539305C00114674104.10699
leucineLeucineME1565956106C001231674132.10191
glutathione, oxidized (GSSG)Oxidized glutathioneME15656065359C001271535307.08326
adenineAdenineME156522190C001471003136.06178
prolineProlineME156667145742C00148796116.07061
nicotinamideNiacinamideME156640936C001531267123.05529
5-methylthioadenosine (MTA)5'-MethylthioadenosineME156518439176C001702427298.09684
valineValineME1567036287C001831040118.08626
threonineThreonineME1566866288C00188713120.06552
adenosineAdenosineME15652360961C002121650268.10403
guanineGuanineME156567764C002421022152.05669
pyridoxalPyridoxalME1566681050C002501210168.06552
nicotinateNicotinic acidME156644938C002531241124.03931
riboflavin (Vitamin B2)RiboflavinME156672493570C002553111377.14557
pyridoxine (Vitamin B6)PyridoxineME1566691054C003141386170.08117
sphingosineSphingosineME1566835353955C003195197300.28971
citrullineCitrullineME1565419750C00327715176.10297
kynurenineKynurenineME156593161166C003281902209.09207
gamma-aminobutyrate (GABA)gamma-Aminobutyric acidME156546119C00334682104.07061
xanthineXanthineME1567191188C003851430153.04071
guanosineGuanosineME1565686802C003871676284.09895
tryptamineTryptamineME1566931150C003982323161.10733
isoleucineIsoleucineME1565766306C004071614132.10191
pipecolatePipecolic acidME156664849C004081120130.08626
5-aminovalerate5-Aminopentanoic acidME156516138C00431860118.08626
N-carbamoylaspartateN-Carbamoylaspartic acidME15662893072C00438951177.0506
nicotinamide ribonucleotide (NMN)Nicotinamide ribotideME15664214180C00455886335.06388
cytidineCytidineME1565436175C004751065244.0928
tyramineTyramineME1566965610C004831503138.09134
naringeninNaringeninME156638932C005094373273.07575
2-deoxyadenosineDeoxyadenosineME15650813730C005591632252.10912
choline phosphateCholine phosphateME1565401014C00588695184.07332
N-acetylglutamateN-Acetylglutamic acidME15661770914C006241492190.071
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME15656271920C00670694258.1101
betaineBetaineME156538247C00719721118.08626
serotonin (5HT)SerotoninME1566755202C007801660177.10224
sphinganineSphinganineME1566823126C008365175302.30536
pantothenatePantothenic acidME1566486613C008642218220.11795
adenosine 2-monophosphate (2-AMP)Adenosine 2'-phosphateME15652494136C009461625348.07036
2-aminoadipatealpha-Aminoadipic acidME156500469C00956794162.07609
N-acetylserotoninN-AcetylserotoninME156625903C009782619219.11281
4-guanidinobutanoate4-Guanidinobutanoic acidME156515500C010351085146.09241
trans-4-hydroxyprolinetrans-4-HydroxyprolineME1566925810C01157705132.06552
Isobar: sorbitol, mannitolSorbitolME1565745780C01507709183.08632
loganateLoganic acidME15660889640C015122641.7394.17078
isovitexinIsovitexinME156591162350C017143551433.11293
kynurenateKynurenic acidME1565923845C017172825190.04987
xanthosineXanthosineME15672064959C017621785285.08296
glycylleucineGly-LeuME15656392843C021552236189.12337
1-methyladenine1-MethyladenineME15649378821C02216953150.07743
7-methylguanine7-MethylguanineME15651911361C022421353166.07234
adenosine-2,3-cyclic monophosphate2',3' cyclic AMPME1565262024C023531484330.0598
phenethylamine (isobar with 1-phenylethanamine)PhenylethylamineME1566497408C024552114.7122.0964
xanthurenateXanthurenic acidME1567215699C024702690206.04479
N1-methyladenosine1-MethyladenosineME15663027476C024941356282.11969
N-acetylarginineN-AcetylarginineME15661567427C025621087217.12952
coniferyl aldehydeConiferyl aldehydeME1565425280536C026663587179.07027
N-acetylleucineN-AcetylleucineME15662170912C027103444174.11247
N-acetylputrescineN-AcetylputrescineME156623122356C02714895131.11789
N-acetylglutamineN-AcetylglutamineME156618182230C027161204189.08699
N6-acetyllysineN6-AcetyllysineME15663492832C027271134189.12337
3-hydroxykynurenineHydroxykynurenineME15651089C027941453225.08699
N-acetylalanineN-AcetylalanineME15661488064C028471603132.06552
4-acetamidobutanoate4-Acetamidobutanoic acidME15651418189C029461724146.08117
N-acetylhistidineN-AcetylhistidineME15661975619C02997843198.08732
N-acetyltryptophanN-Acetyl-tryptophanME156626700653C031373553247.10772
nicotinamide riboside*Nicotinamide ribosideME156643439924C03150955255.09755
dimethylarginine (SDMA + ADMA)DimethylarginineME156544123831C03626812203.15026
luteolin-7-O-glucosideLuteolin-7-O-glucosideME1566095280637C039513590449.10784
1-amino-1-cyclopentanecarboxylic acid1-Azaniumylcyclopentane-1-carboxylateME1564892901C039691270130.08626
1-linoleoylglycerophosphocholine (18:2n6)LPC 18:2ME15649111988421C041005574520.33977
1-margaroylglycerophosphocholine (17:0)LPC 17:0ME15649224779463C042305750510.35542
1-myristoylglycerophosphocholine (14:0)LPC 14:0ME156494460604C042305481468.30847
apigenin-7-o-glucosideApigenin-7-O-glucosideME1565315280704C046083841433.11293
gamma-glutamylglutaminegamma-GlutamylglutamineME156549150914C05283806276.11902
sinapoyl aldehydeSinapoyl aldehydeME1566815280802C056103564209.08084
quercetin-3-o-glucosideQuercetin 3-glucosideME1566715280804C056233649465.10276
rutinRutinME1566735280805C056253630611.16067
nicotinate ribonucleoside*D-RibosylnicotinateME156645161234C058411105256.08157
guanosine-2',3'-cyclic monophosphate2',3' cyclic GMPME15656992823C061941620346.05472
naringenin-7-O-glucosideNaringenin-7-O-glucosideME15663992794C090993665435.12858
epicatechinEpicatechinME15654572276C097272860291.08632
procyanidin B1Procyanidin B1ME156665146798C102382163579.14971
isoferulateIsoferulic acidME156575736186C104703576195.06519
5-hydroxymethylfurfural5-Hydroxymethyl-2-furancarboxaldehydeME156517237332C111011992127.03897
leucylleucineLeu-LeuME15660076807C113323012245.18597
S-methylglutathioneS-MethylglutathioneME1566743605667C113471610322.10674
phytosphingosinePhytosphingosineME156663122121C121445189318.30027
isopentenyl adenosineN6-IsopentenyladenosineME156590266767C164273985336.16663
procyanidin B2Procyanidin B2ME156666122738C176392525579.14971
pheophorbide APheophorbide aME1566625323510C180216053593.27585
1-linolenoylglycerophosphocholine (18:3n3)*LPC 18:3ME156490--5527.9518.32412
1-nonadecanoylglycerophosphocholine(19:0)*LPC 19:0ME156495--5917.4538.38672
1-oleoylglycerophosphocholine (18:1)LPC 18:1ME15649616081932-5700522.35542
1-palmitoylglycerophosphocholine (16:0)LPC 16:0ME15649786554-5671496.33977
1-pentadecanoylglycerophosphocholine (15:0)*LPC 15:0ME156498--5563482.32412
1-stearoylglycerophosphocholine (18:0)LPC 18:0ME156499497299-5844524.37107
2-linoleoylglycerophosphocholine*LPC 18:2ME156501--5544520.33977
2-linoleoylglycerophosphoethanolamine*LPE 18:2ME156502--5541478.29282
2-oleoylglycerophosphocholine*LPC 18:1ME156503--5640522.35542
2-oleoylglycerophosphoethanolamine*LPE 18:1ME156504--5625480.30847
2-O-methyladenosine2'-O-MethyladenosineME156509102213-1876282.11968
2-palmitoylglycerophosphocholine*LPC 0:0/16:0ME15650515061532-5604496.33977
2-piperidinone2-PiperidinoneME15650612665-2034100.0757
2-stearoylglycerophosphocholine*LPC 18:0ME15650710208382-5780524.37107
3,4,5-trimethoxycinnamate3,4,5-Trimethoxycinnamic acidME156513735755-4116239.0914
3,4-dimethoxycinnamic acid3-(3,4-Dimethoxyphenyl)-2-propenoic acidME156512717531-3981209.08084
3-methoxytyrosine3-MethoxytyrosineME1565111670-1765212.09174
7-methylguanosine7-MethylguanosineME156520--1451298.1146
acetylcholineAcetylcholineME156521--866146.11756
alanylisoleucineAla-IleME156527417358-2011203.13902
alanylleucineAla-LeuME156528259583-2150203.13902
alanylphenylalanineAla-PheME1565292080-2422237.12337
alanyltryptophanAla-TrpME1565301550278-2630276.13427
asparagylisoleucine-ME156533--2070246.14484
asparagylleucineAsn-LeuME156534--2170246.14484
asparagylvalineAsn-ValME156535--1517.3232.12919
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME156537--1683262.1649
gamma-glutamyl-2-aminobutyrategamma-Glutamyl-2-aminobutanoateME156547--1589233.1132
gamma-glutamylalaninegamma-GlutamylalanineME156548440103-1108219.09755
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME15655014253342-2644261.1445
gamma-glutamylleucinegamma-GlutamylleucineME156551151023-2744261.1445
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME156552111299-2846295.12885
gamma-glutamyltryptophangamma-GlutamyltryptophanME1565533989307-3033334.13975
gamma-glutamyltyrosinegamma-GlutamyltyrosineME15655494340-2073311.12377
gamma-glutamylvalinegamma-GlutamylvalineME1565557015683-2040247.12885
glutamine-isoleucineGln-IleME156558--2070.6260.16049
glutamine-leucineGln-LeuME156559--2180260.16049
glycylphenylalanineGly-PheME15656492953-2377223.10772
glycylprolineGly-ProME1565653013625-1115173.09207
glycylvalineGly-ValME15656697417-1572175.10772
histidylisoleucineHis-IleME1565704060215-1414.9269.16082
histidylleucineHis-LeuME156571189008-1482269.16082
histidylphenylalanineHis-PheME1565724466133-1730303.14517
histidylvalineHis-ValME156573--849255.14517
isoleucylalanineIle-AlaME1565775246009-1686203.13902
isoleucylasparagineIle-AsnME1565784414300-1340246.14484
isoleucylaspartateIle-AspME156579--1552247.12885
isoleucylglutamateIle-GluME156580--1650261.1445
isoleucylglutamineIle-GlnME156581--1530260.16049
isoleucylglycineIle-GlyME156582342532-1732189.12337
isoleucylisoleucineIle-IleME156583--2678245.18597
isoleucylleucineIle-LeuME15658411644431-2856245.18597
isoleucylphenylalanineIle-PheME156585435728-3155279.17032
isoleucylserineIle-SerME156586--1472.5219.13394
isoleucylthreonineIle-ThrME156587--1555.1233.14959
isoleucyltyrosineIle-TyrME156588342468-2300295.16524
isoleucylvalineIle-ValME1565895246011-2202231.17032
leucylalanineLeu-AlaME156596259321-1760203.13902
leucylasparagineLeu-AsnME1565974128305-1418246.14484
leucylglutamateLeu-GluME1565985259589-1716261.1445
leucylglycineLeu-GlyME15659979070-1800189.12337
leucylmethionineLeu-MetME156601118276-2504263.14239
leucylphenylalanineLeu-PheME156602259325-3308279.17032
leucylprolineLeu-ProME15660380817-2395229.15467
leucylserineLeu-SerME1566043621685-1519.7219.13394
leucylthreonineLeu-ThrME156605--1621.9233.14959
leucyltryptophanLeu-TrpME156606329275-3216318.18122
leucyltyrosineLeu-TyrME156607273262-2413295.16524
leu-leu-leuLeu-Leu-LeuME156594259327-3795358.27004
mevalonolactoneMevalonolactoneME15661110428-1784131.07027
N1-methylguanosine1-MethylguanosineME15663196373-1850298.1146
N2-methylguanosine2-MethylguanosineME1566323035422-1950298.1146
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME15663392919-2157312.13025
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME156635--2656413.14154
N6-methyladenosineN6-MethyladenosineME156636102175-1985282.11969
N6,N6-dimethyladenosineN(6),N(6)-DimethyladenosineME156637348206-2525296.13533
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME156612--1019212.10297
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME156613--935212.10297
N-acetylasparagineN-AcetylasparagineME15661699715-974175.07134
N-acetylisoleucineN-AcetylisoleucineME1566202802421-3370174.11247
N-acetylprolineN-Acetyl-prolineME156622322640-2184158.08117
N-acetylserineN-AcetylserineME15662465249-1012148.06044
N-acetylvalineN-AcetylvalineME15662766789-2654160.09682
N-methyl prolineN-Methyl-prolineME156629557-833130.08626
norophthalmate*Norophthalmic acidME1566465489007-989276.11902
ophthalmateOphthalmic acidME1566477018721-1457290.13467
phenylalanylalaninePhe-AlaME1566516993123-2047.6237.12337
phenylalanylargininePhe-ArgME15665210268029-1553322.18737
phenylalanylaspartatePhe-AspME156653335051-1901281.1132
phenylalanylglutamatePhe-GluME1566544422358-2005295.12885
phenylalanylglycinePhe-GlyME15665598207-2120.1223.10772
phenylalanylhistidinePhe-HisME156656--1475.9303.14517
phenylalanylisoleucinePhe-IleME156657--3050279.17032
phenylalanylleucinePhe-LeuME1566584078229-3252279.17032
phenylalanylphenylalaninePhe-PheME1566596993090-3317313.15467
phenylalanylserinePhe-SerME1566609859812-1808253.11829
phenylalanylvalinePhe-ValME1566614096934-2570265.15467
pyroglutamine*PyroglutamineME156670134508-764129.06586
serylisoleucine*Ser-IleME156676--2021219.13394
serylleucineSer-LeuME156677--2106219.13394
serylphenyalanineSer-PheME156678--2348253.11829
seryltyrosineSer-TyrME1566794575735-1714269.1132
serylvalineSer-ValME156680--1501205.11829
stearoyl ethanolamideStearoyl-EAME15668427902-5968.9328.32101
syringaldehydeSYRINGALDEHYDEME1566858655-3246183.06519
threonylisoleucineThr-IleME156687--2135233.14959
threonylleucineThr-LeuME1566884420322-2204233.14959
threonylphenylalanineThr-PheME1566894099799-2500267.13394
threonylvalineThr-ValME156690416721-1574.5219.13394
tigloylglycineTiglylglycineME1566916441567-2523158.08117
tryptophylleucineTrp-LeuME156695323786-3369318.18122
tyrosylisoleucineTyr-IleME156698--2518295.16524
tyrosylleucineTyr-LeuME15669987071-2656295.16524
tyrosylphenylalanineTyr-PheME1567003421919-2890329.14959
tyrosylvalineTyr-ValME1567017009560-2041281.14959
valylalanineVal-AlaME156704334517-1278.6189.12337
valylarginineVal-ArgME1567054266827-794.2274.18737
valylasparagineVal-AsnME1567067020200-912232.12919
valylaspartateVal-AspME1567079964657-1073.3233.1132
valylglutamateVal-GluME1567087009623-1346247.12885
valylglutamineVal-GlnME1567095253209-1102246.14484
valylglycineVal-GlyME156710136487-1330175.10772
valylisoleucineVal-IleME1567115246012-2365231.17032
valylleucineVal-LeuME156712352039-2503.3231.17032
valylmethionineVal-MetME156713292427-2000249.12674
valylphenylalanineVal-PheME1567146993119-2790265.15467
valylserineVal-SerME156715139506-974205.11829
valylthreonineVal-ThrME1567164046492-1094219.13394
valyltyrosineVal-TyrME1567174065033-2000281.14959
valylvalineVal-ValME156718409682-1842217.15467


Analysis: UPLC/MS/MS NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
histidineHistidineME1567846274C00135757154.0622
3-methyl-2-oxobutyrateKetoisovaleric acidME15675649C001411489115.04006
citrateCitric acidME156773311C00158591191.01972
4-methyl-2-oxopentanoateKetoleucineME15675970C002332200129.05571
palmitate (16:0)Palmitic acidME156804985C002495619255.23295
hypoxanthineHypoxanthineME156785790C002621313135.03123
inosineInosineME1567866021C002941600267.07349
orotateOrotic acidME156803967C00295768155.00983
uridineUridineME1568196029C002991430243.06226
phosphoethanolaminePhosphoethanolamineME1568081015C00346644140.01182
urateUric acidME1568181175C00366769167.02106
cinnamatetrans-Cinnamic acidME156772444539C004232888147.04515
sinapateSinapic acidME156815637775C004821986223.06119
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME15675747C006712106129.05571
oleate (18:1n9)Oleic acidME156801445639C007125660281.2486
vanillinVanillinME1568221183C007552320151.04006
4-hydroxycinnamatecis-p-Coumaric acidME156758637542C008111474163.04006
pyridoxate4-Pyridoxic acidME1568116723C008472210182.04588
N-acetylthreonineN-AcetylthreonineME156799152204C01118846160.06153
apigeninApigeninME1567675280443C014773880269.04554
ferulatetrans-Ferulic acidME156781445858C014941810193.05063
luteolinLuteolinME1567925280445C015143545285.04046
stearate (18:0)Stearic acidME1568165281C015305886283.26425
caproate (6:0)Caproic acidME1567698892C015852766115.07645
hippurateHippuric acidME156783464C015862136178.05096
linoleate (18:2n6)Linoleic acidME1567905280450C015955533279.23295
5-oxoprolinePyroglutamic acidME1567617405C01879744128.03531
pseudouridinePseudouridineME156810-C020671104243.06226
2-methylcitrate2-Methylcitric acidME156748439681C02225596205.03537
cytosine-2',3'-cyclic monophosphate2',3' cyclic CMPME156774417654C02354957304.03401
uridine-2',3'-cyclic monophosphate2',3' cyclic UMPME1568204634036C023551082305.01803
2-isopropylmalate2-Isopropylmalic acidME15674677C02504732175.06119
N-acetylmethionineN-AcetylmethionineME156795448580C027121805190.05434
2-hydroxystearate2-Hydroxystearic acidME15674569417C030455705299.25917
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME1567765280581C032425600305.2486
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME15676583697C032641854131.07136
N-acetylphenylalanineN-AcetylphenylalanineME15679774839C035192590206.08226
resveratrolResveratrolME156813445154C035823818227.07136
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME1567539378C036721395181.05063
1-palmitoylglycerophosphateLPA 16:0ME1567326419701C040365752409.23606
chrysoeriolChrysoeriolME1567715280666C042933935.2299.05611
phenyllactate (PLA)Phenyllactic acidME1568073848C056072237165.05571
abscisateAbscisic acidME1567645280896C060823195263.12888
caprylate (8:0)Caprylic acidME156770379C064234367143.10775
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME1567915280934C064275450277.2173
vanillateVanillic acidME1568218468C066721159167.03498
isovalerateIsovaleric acidME15678810430C082621623101.0608
palmitoleate (16:1n7)Palmitoleic acidME156805445638C083625477253.2173
syringic acidSyringic acidME15681710742C108331416197.04554
dihydroquercetinTaxifolinME156778471C123162210303.05102
9,10-DiHOME9,10-DiHOMEME1567639966640C148285177313.23843
12,13-DiHOME12,13-DiHOMEME15674110236635C148295137313.23843
palmitoyl ethanolamidePalmitoyl-EAME1568064671C165126416298.27515
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME1567756439848C165255722307.26425
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME1567795282807C165336017335.29555
heptanoate (7:0)Heptylic acidME1567828094C177143695129.0921
secoisolariciresinolSecoisolariciresinolME15681465373C181673987361.16566
10-heptadecenoate (17:1n7)10Z-Heptadecenoic acidME1567395312435-5558267.23295
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME1567405312513-5775295.26425
13-HODE + 9-HODEHODEME156742--5270295.22786
1-linolenoylglycerolMG 18:3ME15672253480978-5795277.2173
1-linoleoylglycerol (1-monolinolein)MG 18:2ME1567235283469-6226279.23295
1-linoleoylglycerophosphoethanolamine*LPE 18:2ME15672452925130-5725476.27826
1-linoleoylglycerophosphoinositol*LPI 18:2ME156725--5487595.28888
1-linoleoylglycerophosphoserine*LPS 18:2ME156726--5497.4520.26809
1-margaroylglycerophosphoethanolamine*LPE 17:0ME156727--6029466.29391
1-oleoylglycerol (1-monoolein)MG 18:1ME1567285283468-6457281.2486
1-oleoylglycerophosphoethanolamineLPE 18:1ME1567299547071-5928478.29391
1-oleoylglycerophosphoglycerol*LPG 18:1ME156730--5586.8509.2885
1-oleoylglycerophosphoinositol*LPI 18:1ME156731--5577597.30453
1-palmitoylglycerophosphoethanolamineLPE 16:0ME1567339547069-5940452.27826
1-palmitoylglycerophosphoglycerol*LPG 16:0ME1567343300276-5549.7483.2728
1-palmitoylglycerophosphoinositol*LPI 16:0ME156735--5573571.28888
1-stearoylglycerophosphoethanolamineLPE 18:0/0:0ME1567369547068-6200480.30956
1-stearoylglycerophosphoglycerolLPG 18:0ME156737--5826511.30414
1-stearoylglycerophosphoinositolLPI 18:0/0:0ME156738--5800599.32018
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME156743164623-1787131.07136
2-hydroxypalmitate2-Hydroxypalmitic acidME15674492836-5508271.22786
2-linoleoylglycerol (2-monolinolein)MG 18:2ME1567475365676-5988279.23295
2-oleoylglycerol (2-monoolein)MG 0:0/18:1(9Z)/0:0ME1567495319879-6364.3281.2486
2-palmitoylglycerol (2-monopalmitin)MG 0:0/16:0/0:0ME156750123409-6112.6255.23295
2-palmitoylglycerophosphoethanolamine*LPE 16:0ME156751--5790452.27826
2-palmitoylglycerophosphoglycerol*LPG 16:0ME156752--5497483.2728
3-hydroxydecanoate3-Hydroxydecanoic acidME15675426612-4681187.13396
3-hydroxyoctanoate3-Hydroxyoctanoic acidME15675526613-3463159.10266
5-methyluridine (ribothymidine)RibothymidineME156760445408-1774257.07791
8-hydroxyoctanoate8-Hydroxyoctanoic acidME15676269820-2323159.10266
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME15676699823-1142117.05571
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME15676869362-1043117.05572
dihydroferulic acidDihydroferulic acidME15677714340-1929195.06628
eicosenoate (20:1n9 or 11)cis-Gondoic acidME1567805282768-5955309.27982
Isobar: fructose 1,6-diphosphate, glucose 1,6-diph...-ME156787--572338.9888
kaempferol 3-O-beta-glucoside-ME156789--3085447.09328
margarate (17:0)Margaric acidME15679310465-5733269.2486
methyl-beta-glucopyranoside-ME1567942108-1083193.07176
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME156796193368-926206.0492
N-acetyltaurineN-AcetyltaurineME156798159864-794.2166.01795
N-acetyltyrosineN-AcetyltyrosineME15680068310-1677222.07718
oleic ethanolamideOleoyl-EAME1568025283454-6553324.2908
pinoresinolPinoresinolME15680973399-4167357.13436
pyroglutamylvalinePyroGlu-ValME156812152416-1755227.10373


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