Return to study ST003362 main page

Analysis: Reversed phase POSITIVE ION MODE (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-Hydroxy-2-methylbutyronitrile(None)-ME878205--1.608661189100.0754429
N-Methylpyrrolidone(None)-ME878479--1.936436353100.0754489
NPYR(None)-ME878488--6.042906781101.0707359
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobut...-ME878177--7.272854306102.0547311
2-Methylthiazolidine(None)2-MethylthiazolidineME878212--6.182894153104.052636
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobut...-ME878178--7.272505818104.0614663
D,L-alpha-Aminoisobutyric acid(None)-ME878360--7.759800427104.070329
DL-2-Aminobutyric acid*,*L-alpha-Amino-n-butyric a...-ME878377--6.685904029104.0703766
3-Aminobutanoic acid (BABA)*,*DL-2-Aminobutyric ac...-ME878229--8.7725024104.0703912
4-Aminobutanoate*,*D,L-alpha-Aminoisobutyric acid(...-ME878254--7.863123623104.0704163
gamma-Amino-n-butyric acid*,*L-alpha-Amino-n-butyr...-ME878388--6.986880085104.0704241
L-alpha-Amino-n-butyric acid(None)-ME878425--6.8272277104.0704348
Choline(None)CholineME878338--4.486537869104.1066678
2-Methylthiazolidine(13C_1)2-MethylthiazolidineME878213--6.179614076105.0561154
Choline(13C_1)CholineME878337--4.4947947105.1100231
Serine(None)SerineME878533--7.28269705106.0496056
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobut...-ME878179--7.294568957106.0681224
Choline(13C_2)CholineME878336--4.4850061106.1140629
Benzaldehyde(None)BenzaldehydeME878321--14.4228074107.0489283
(1Z,5Z)-1,5-Cyclooctadiene(None)-ME878129--17.9010835109.1010545
2-Methyl-4-pyrimidinamine(None)-ME878210--8.643264747110.0710665
(1Z,5Z)-1,5-Cyclooctadiene(13C_1)-ME878128--17.913468110.1042529
2-Methyl-4-pyrimidinamine(13C_1)-ME878211--8.643265147111.074563
(E,E)-2,4-Heptadienal*,*trans,trans-2,4-Heptadiena...-ME878151--14.0701629111.0801929
Cytosine(None)CytosineME878357--6.678686441112.05033
5-Isopropyl-3,4-dihydro-2H-pyrrole*,*Heptanonitril...-ME878267--6.875271407112.1117939
Cytosine(13C_1)CytosineME878358--6.684921331113.0537607
Creatinine(None)CreatinineME878346--6.4964053114.0659433
Caprolactam(None)Epsilon-caprolactamME878331--11.223331114.0910202
Creatinine(13C_1)CreatinineME878347--6.4796373115.0694037
Proline(None)ProlineME878509--6.430457731116.0702512
Caprolactam(13C_2)Epsilon-caprolactamME878330--11.193859116.0981723
NITROSOMORPHOLINE(None)-ME878478--6.6884763117.0656295
NITROSOMORPHOLINE(13C_1)-ME878477--6.684186118.0690352
Proline(13C_2)ProlineME878508--6.442032529118.0775847
5-Aminopentanoate*,*L-(+)-Valine(None)-ME878259--6.369261356118.0859718
2-(Diethylamino)ethanol(None)-ME878195--5.14617925118.1223542
Proline(13C_3)ProlineME878510--6.439287865119.0805628
benzylidenemethylamine*,*Indoline(None)-ME878323--5.797872071120.0805176
Proline(13C_4)ProlineME878511--6.4286889120.0841455
benzylidenemethylamine*,*Indoline(13C_1)-ME878322--5.8127632121.0838492
Proline(13C_5)ProlineME878512--6.425839867121.0875814
Cysteine(None)CysteineME878351--6.693960615122.026803
2-Phenylethylamine(None)PhenylethylamineME878214--4.3003902122.0961404
Cysteine(13C_1)CysteineME878352--6.6800085123.0302305
Nicotinamide(None)NiacinamideME878473--2.2207768123.0550588
Nicotinic acid(None)Nicotinic acidME878476--4.401946794124.0390411
1-Piperideine-2-carboxylate(None)-ME878184--6.66581354128.070313
5-Oxo-L-proline(None)Pyroglutamic acidME878268--6.65850728130.0496021
L-Pipecolic acid(None)Pipecolic acidME878438--8.550297313130.0860004
1-Piperideine-2-carboxylate(13C_3)-ME878185--6.66959545131.0812421
N-Acetylputrescine(None)N-AcetylputrescineME878469--1.591186218131.1175856
Creatine(None)CreatineME878344--6.867001019132.0765283
Leucine(None)LeucineME878427--5.913498644132.1015965
Isoleucine(None)IsoleucineME878418--6.069554286132.1016028
3-Methylsulfolene(None)-ME878239--6.185598525133.0315249
Asparagine(None)AsparagineME878319--5.174180753133.0603686
Creatine(13C_1)CreatineME878345--6.867001288133.0797965
Ornithine(None)OrnithineME878497--8.766174716133.0968883
N-Acetylputrescine(13C_2)N-AcetylputrescineME878470--1.57756403133.124323
5-Oxo-L-proline(13C_5)Pyroglutamic acidME878269--6.625406336135.0664176
Adenine(None)AdenineME878305--5.5458263136.0615229
2-Aminoacetophenone*,*1MVR(None)-ME878198--6.5973187136.0753423
Hypoxanthine(None)HypoxanthineME878407--5.73619559137.0455789
Adenine(13C_1)AdenineME878306--5.55121995137.0649356
6-Methylnicotinamide(None)6-MethylnicotinamideME878274--6.074432206137.0706916
Hypoxanthine(13C_1)HypoxanthineME878408--5.728629694138.0489038
6-Methylnicotinamide(13C_1)6-MethylnicotinamideME878273--6.1835181138.0739896
Ornithine(13C_5)OrnithineME878496--8.7560036138.1136626
Methylimidazoleacetic acid(None)Methylimidazoleacetic acidME878455--6.8006749141.0656611
3-Tropanol(None)-ME878248--13.281914142.1223995
3-Tropanol(13C_1)-ME878247--13.277229143.1257335
4-Methyl-5-thiazoleethanol(None)5-(2-Hydroxyethyl)-4-methylthiazoleME878257--6.82500395144.0474724
3,4-dehydrothiomorpholine-3-carboxylic acid(None)-ME878220--4.513978111146.026725
(S)-2-Amino-6-oxohexanoate(None)-ME878152--6.503164031146.081346
4-Guanidinobutyric acid(None)4-Guanidinobutanoic acidME878255--6.806506287146.0921637
Acetylcholine(None)AcetylcholineME878300--5.8888472146.1172955
Spermidine(None)SpermidineME878534--6.89371484146.1649114
2-(Bromomethyl)-1,3-butadiene(None)-ME878193--22.439054146.9800111
3,4-dehydrothiomorpholine-3-carboxylic acid(13C_1)-ME878219--4.512095922147.0303777
Glutamine(None)GlutamineME878391--7.040039108147.0761496
Lysine(None)LysineME878443--8.544844527147.1124832
Acetylcholine(13C_1)AcetylcholineME878299--5.8299142147.1206783
2-(Bromomethyl)-1,3-butadiene(13C_1)-ME878194--22.42405263147.9832921
3-Thiomorpholinecarboxylic acid(None)Thiomorpholine-3-carboxylic acidME878246--5.5652174148.0424117
L-Glutamic acid(None)Glutamic acidME878430--7.285637877148.0600871
3-Thiomorpholinecarboxylic acid(13C_1)Thiomorpholine-3-carboxylic acidME878245--5.5612887149.0459861
trans-Cinnamate(None)trans-Cinnamic acidME878542--5.813691038149.0593371
L-Glutamic acid(13C_1)Glutamic acidME878431--7.282944795149.0634262
3-Hydroxyindolin-2-one(None)3-Hydroxyindolin-2-oneME878234--6.010169657150.054583
Methionine(None)MethionineME878452--6.186359255150.0580206
L-Glutamic acid(13C_2)Glutamic acidME878432--7.283899014150.0668456
Methionine(13C_1)MethionineME878451--6.1601056151.0616367
L-Glutamic acid(13C_3)Glutamic acidME878433--7.291200912151.0700621
Glutamine(13C_4)GlutamineME878389--7.033994827151.0895749
Guanine(None)GuanineME878398--6.1693746152.0562852
trans-Cinnamate(13C_3)trans-Cinnamic acidME878541--5.8570041152.0703541
L-Glutamic acid(13C_4)Glutamic acidME878434--7.278045682152.0741416
Glutamine(13C_5)GlutamineME878390--7.038552467152.0928821
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one*...-ME878196--14.43869443152.1066814
L-Glutamic acid(13C_5)Glutamic acidME878435--7.285713021153.0771562
syringol(None)-ME878538--14.628887155.070013
Biphenyl(None)BiphenylME878325--14.037287155.0852351
Valeraldehyde, 2-methylene-, isopropylhydrazone(No...-ME878559--12.11559379155.1540412
Valeraldehyde, 2-methylene-, isopropylhydrazone(13...-ME878558--12.141545156.1574232
3-Isopropyl-2,5-piperazinedione(None)-ME878238--6.384231006157.0969119
Furaspor(None)-ME878387--2.250688245158.044491
syringol(13C_3)-ME878537--14.64835875158.0807722
lentiginosine(None)LentiginosineME878426--5.7630978158.1172855
2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-...-ME878209--15.31726833159.0648098
3-(1-Methyl-1H-pyrrol-2-yl)pyridine(None)-ME878218--6.011666589159.0915166
2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-...-ME878208--15.31864725160.068158
Indole-3-acetaldehyde(None)IndoleacetaldehydeME878412--2.343951531160.0753643
3-(1-Methyl-1H-pyrrol-2-yl)pyridine(13C_1)-ME878217--6.0086474160.095471
DL-Carnitine(None)CarnitineME878379--6.355822376162.1120262
cis-Naphthalene dihydrodiol(None)-ME878340--17.56439733163.0750508
DL-Carnitine(13C_1)CarnitineME878378--6.3916439163.1154661
Diethylene glycol n-butyl ether(None)-ME878372--15.19155373163.1325226
cis-Naphthalene dihydrodiol(13C_1)-ME878339--17.58528209164.0785506
Diethylene glycol n-butyl ether(13C_1)-ME878371--15.196123164.1359205
2-Hydroxycinnamic acid(None)trans-o-Coumaric acidME878206--6.602976132165.0543583
Keto-L-rhamnulose(None)-ME878422--6.4973694165.0756513
L-Methionine sulfoxide(None)-ME878437--6.221645319166.0529723
7-Methylguanine(None)7-MethylguanineME878281--5.451858818166.0720193
Phenylalanine(None)PhenylalanineME878505--5.793902961166.0859094
7-Methylguanine(13C_1)7-MethylguanineME878280--5.4441154167.0757596
Phenylalanine(13C_1)PhenylalanineME878504--5.8102433167.0892991
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMID...-ME878457--6.123213335167.0924864
(2E,4E,7E)-2,4,7-Decatrienoic acid*,*(2E,6E,8E)-2,...-ME878130--15.0207205167.1063969
(2E,6E,8E)-2,6,8-Decatrienoic acid(None)-ME878134--14.56228336167.1064957
Pyridoxal(None)PyridoxalME878519--6.010055788168.0651991
2-Hydroxycinnamic acid(13C_3)trans-o-Coumaric acidME878207--6.671590967168.0652071
(2E,6E,8E)-2,6,8-Decatrienoic acid(13C_1)-ME878133--14.601673168.1098152
Pyridoxal(13C_1)PyridoxalME878518--5.9793455169.0685587
trans-geranic acid(None)-ME878544--17.60021841169.1219599
Pyridoxine(None)PyridoxineME878520--6.328367941170.0808469
1-Methyl-L-histidine/3-Methyl-L-histidine*,*1-Meth...-ME878181--7.966536170.0918456
Isopropyl catechol(None)IsopropylcatecholME878421--13.281914170.1172839
trans-geranic acid(13C_1)-ME878543--17.60197170.1253788
Isopropyl catechol(13C_1)IsopropylcatecholME878419--13.276208171.1206229
Isopropyl catechol(13C_2)IsopropylcatecholME878420--13.270047172.1243623
Decanamide(None)DecanamideME878362--17.99147627172.1693254
4,7-Dioxooctanoic acid(None)4,7-Dioxo-octanoic acidME878252--14.623999173.0804787
Decanamide(13C_1)DecanamideME878361--17.990885173.1726081
4,7-Dioxooctanoic acid(13C_1)4,7-Dioxo-octanoic acidME878251--14.624173174.0836486
3-Indoleacetamide(None)1H-Indole-3-acetamideME878237--10.485939175.0863359
indole-3-acetamide(None)1H-Indole-3-acetamideME878413--4.142560583175.0863609
Arginine(None)ArginineME878316--8.680903533175.1186217
1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-p...-ME878160--17.861662175.1479402
3-Indoleacetamide(13C_1)1H-Indole-3-acetamideME878236--10.51136176.0900627
Arginine(13C_1)ArginineME878317--8.681060647176.1222663
Bethanidine(None)-ME878324--11.418047178.1334325
3-BHA(None)-ME878230--16.454817181.1220313
Tyrosine(None)TyrosineME878553--6.599358806182.0807754
Tyrosine(13C_1)TyrosineME878551--6.5960241183.0842785
7-Hydroxy-3a-methylhexahydro-1H-indene-1,4(2H)-dio...-ME878277--15.911867183.1011858
1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-p...-ME878159--17.86390013183.1742733
3-Phospho-hydroxypyruvate(None)-ME878244--22.14388843184.9852825
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate(13C_1...-ME878282--14.792244185.1364002
10-Undecenoic acid(None)10-Hendecenoic acidME878170--17.71756335185.1533314
3-Phospho-hydroxypyruvate(13C_2)-ME878243--22.174229186.9921969
indole-3-propionic acid(None)3-Indolepropionic acidME878415--5.998861188.0702824
5-guanidino-3-methyl-2-oxopentanoic acid(None)-ME878264--6.645194385188.1026749
N8-Acetylspermidine(None)N8-AcetylspermidineME878467--9.315761747188.1754775
indole-3-propionic acid(13C_1)3-Indolepropionic acidME878414--5.998861189.0737275
Aceglutamide(None)N-Acetylglutamic acidME878293--1.549557005189.0866384
N6-Acetyl-L-lysine(None)N6-AcetyllysineME878466--9.8161376189.1227932
N6,N6,N6-Trimethyl-L-lysine(None)N-6-TrimethyllysineME878465--7.870471267189.1594919
Tyrosine(13C_8)TyrosineME878552--6.663976314190.1074041
N8-Acetylspermidine(13C_2)N8-AcetylspermidineME878468--9.31749032190.1822132
(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3...-ME878143--5.6726171191.0844952
Aceglutamide(13C_2)N-Acetylglutamic acidME878290--1.540711055191.093407
5-guanidino-3-methyl-2-oxopentanoic acid(13C_3)-ME878263--6.6608269191.1128215
3,7-Dimethyl-1,2,3-octanetriol(None)-ME878222--17.419595191.1638446
Acetyl-L-methionine(None)N-AcetylmethionineME878304--4.485218271192.0686016
Aceglutamide(13C_3)N-Acetylglutamic acidME878292--1.546382282192.0970602
5-guanidino-3-methyl-2-oxopentanoic acid(13C_4)-ME878265--6.6561124192.1160103
3,7-Dimethyl-1,2,3-octanetriol(13C_1)-ME878221--17.419595192.1666138
Aceglutamide(13C_4)N-Acetylglutamic acidME878291--1.5359499193.0998434
5-guanidino-3-methyl-2-oxopentanoic acid(13C_5)-ME878266--6.664701933193.119457
fosfocreatinine(None)-ME878386--8.646647656194.0324497
Aceglutamide(13C_5)N-Acetylglutamic acidME878294--1.550565055194.1033655
MDMA(None)-ME878450--9.15969735194.1173086
5-guanidino-3-methyl-2-oxopentanoic acid(13C_6)-ME878262--6.6575142194.1239946
Temozolomide(None)-ME878539--11.645127195.0626506
Aceglutamide(13C_6)N-Acetylglutamic acidME878289--1.5337643195.1078586
PEG-4(None)-ME878502--2.073553025195.1223043
(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(None)-ME878132--17.17378927195.1376026
MDMA(13C_2)-ME878449--9.14264295196.1236221
PEG-4(13C_1)-ME878501--2.1521553196.1253848
(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(13C_1)-ME878131--17.17776196.1409508
(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(None)-ME878145--16.316979197.1168696
acetic acid geranyl ester(None)-ME878296--19.02492944197.1534613
D-(+)-Glucose(None)GlucoseME878359--6.6606133198.0969467
(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(13C_1)-ME878144--16.315115198.120592
acetic acid geranyl ester(13C_1)-ME878295--19.041011198.1568342
(6a-Methoxyoctahydro-2H-pentaleno[1,6-bc]furan-4-y...-ME878146--16.446541199.1325924
11-Nitro-1-undecene(None)-ME878172--16.6203416200.1641801
6,9-Dioxodecanoic acid(None)-ME878272--14.949642201.1118365
11-Nitro-1-undecene(13C_1)-ME878171--16.625212201.1677108
N,N-Dimethylarginine*,*N3,N4-Dimethyl-L-arginine(N...-ME878463--7.490060936203.1499354
Spermine(None)SpermineME878535--6.897019228203.2226838
3-Phospho-D-glyceric acid(None)3-Phosphoglyceric acidME878242--7.913811775204.0263967
Acetyl-L-carnitine(None)CAR 2:0ME878302--5.296443006204.1226138
Acetylcarnitine(None)CAR 2:0ME878297--13.265442204.1227467
Maraniol(None)-ME878447--20.14872944205.0856189
senkyunolide B(None)-ME878532--20.30652935205.0856264
Tryptophan(None)TryptophanME878550--5.998861205.0968045
Acetylcarnitine(13C_1)CAR 2:0ME878298--13.290351205.125992
Acetyl-L-carnitine(13C_1)CAR 2:0ME878301--5.289812664205.1261833
Maraniol(13C_1)-ME878448--20.13748811206.0889979
Tryptophan(13C_1)TryptophanME878549--6.0021186206.1004022
Acetyl-L-carnitine(13C_2)CAR 2:0ME878303--5.293433831206.1292719
Luciduline(None)LucidulineME878441--21.74368259208.1693525
kynurenine(None)KynurenineME878424--5.8566054209.0916942
(Triethoxymethoxy)ethane*,*Tripropylene glycol(Non...-ME878154--12.59439891210.1697036
epi-jasmonic acid(None)-ME878385--14.67331253211.1325636
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Trid...-ME878139--17.863613211.1690579
(Triethoxymethoxy)ethane*,*Tripropylene glycol(13C...-ME878153--12.58916211.1730898
epi-jasmonic acid(13C_1)-ME878384--14.668411212.1360529
Elaeokanine C(None)Elaeokanine CME878382--16.62061706212.1640924
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Trid...-ME878137--17.873751212.1729346
Traumatin(None)TraumatinME878546--17.16990212213.1480719
Elaeokanine C(13C_1)Elaeokanine CME878381--16.615995213.167861
epi-jasmonic acid(13C_3)-ME878383--14.695774214.14292
Traumatin(13C_1)TraumatinME878545--17.18577657214.1515971
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Trid...-ME878138--17.914299214.1798713
Valylproline(None)Val-ProME878568--13.41863863215.1385899
Valylproline(13C_1)Val-ProME878567--13.369546216.1418905
N-Nonanoylglycine(None)NA-Gly 9:0ME878481--15.972921216.1589081
Traumatin(13C_3)TraumatinME878547--17.18566389216.1590001
Methyl undec-10-enoate(None)-ME878454--18.26338838216.1954482
Diethyl (2-oxopropyl)malonate(None)-ME878368--14.631244217.1066131
kynurenine(13C_8)KynurenineME878423--5.79688488217.1179189
N-Nonanoylglycine(13C_1)NA-Gly 9:0ME878480--15.9725915217.1624726
Diethyl (2-oxopropyl)malonate(13C_1)-ME878366--14.6184788218.1100429
Propionylcarnitine(None)CAR 3:0ME878513--4.324813218.1381896
ALA-GLU(None)Ala-GluME878310--2.70778365219.09742
Nootkatone(None)-ME878486--17.247573219.1740013
Diethyl (2-oxopropyl)malonate(13C_3)-ME878367--14.628887220.1163178
Pantothenate(None)Pantothenic acidME878500--4.806783220.1174218
15-Crown-5(None)-ME878176--14.79446638221.1379089
Propionylcarnitine(13C_3)CAR 3:0ME878514--4.335320511221.1480967
Cystathionine(None)CystathionineME878350--7.910789593223.0743915
Gly-Phe(None)Gly-PheME878397--6.1434435223.1078143
Gly-Phe(13C_1)Gly-PheME878396--6.1460571224.111932
ALA-GLU(13C_5)Ala-GluME878309--2.67956525224.1143365
1,3-Dicyclohexylurea(None)1,3-DicyclohexylureaME878158--18.13880156225.1958428
Cystathionine(13C_3)CystathionineME878349--7.85141655226.0837271
4-Isopropyl-3-methyleneoctahydro-2H-cyclohepta[b]f...-ME878256--21.73477173226.1797803
1,3-Dicyclohexylurea(13C_1)1,3-DicyclohexylureaME878157--18.1803147226.199108
Carnosine(None)CarnosineME878332--8.5866702227.1138043
nylon cyclic dimer(None)-ME878491--11.640412227.1749452
Crotetamide*,*Cyclo(leucylleucine)(None)-ME878348--11.20594227.1750096
Leu-pro(None)Leu-ProME878428--5.6009427229.1544452
Nootkatone(13C_11)-ME878485--17.311221230.2104748
Valyl-4-hydroxyproline(None)-ME878564--6.4254189231.1334274
Leu-Val(None)Leu-ValME878429--5.60315959231.1697804
2,6-DIPHENYLPYRIDINE(None)-ME878197--18.58038447232.1115556
Valyl-4-hydroxyproline(13C_1)-ME878562--6.4310043232.1372034
N-(tert-Butoxycarbonyl)-L-leucine(None)-ME878460--10.3853722232.1539432
Hexyl (3S)-3-hydroxy-5-methoxypentanoate(None)-ME878406--16.79336217233.1741908
Valyl-4-hydroxyproline(13C_3)-ME878563--6.4357188234.1435856
N-(tert-Butoxycarbonyl)-L-leucine(13C_2)-ME878461--10.38531493234.1606045
Hypusine(None)HypusineME878410--9.837347057234.1806755
Butopyronoxyl(13C_8)-ME878328--15.41946256235.1536251
N-(tert-Butoxycarbonyl)-L-leucine(13C_3)-ME878459--10.397551235.1639599
Hypusine(13C_1)HypusineME878409--9.81521425235.1839443
Valyl-4-hydroxyproline(13C_5)-ME878565--6.4423761236.1501523
N-(tert-Butoxycarbonyl)-L-leucine(13C_4)-ME878462--10.387955236.1673219
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME878288--17.6083234239.1273565
1-[(3a'R,6'S,6a'S)-4',4'-Dimethylhexahydro-2'H-spi...-ME878162--17.80948587239.163755
4-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl...-ME878253--17.43448914239.1637691
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME878286--17.62806582240.1309815
Cystine(None)CystineME878354--7.8950282241.0308926
Valyl-4-hydroxyproline(13C_10)-ME878566--6.4423761241.1671329
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobut...-ME878127--18.49997473241.1797332
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME878284--17.632845242.1372782
1-[(3a'R,6'S,6a'S)-4',4'-Dimethylhexahydro-2'H-spi...-ME878163--17.73136894242.1742768
(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(...-ME878136--18.37491242.2110025
N-Propyldodecanamide(None)-ME878487--20.83702386242.2474454
Lumichrome(None)LumichromeME878442--15.34429365243.0869448
ieodomycin A(None)-ME878411--2.1097223243.157957
(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(...-ME878135--18.372333243.2144919
C (Cytidine)(None)-ME878329--1.639462065244.0919548
Cytidine(None)CytidineME878356--6.675883913244.0923623
Butopyronoxyl(None)-ME878327--15.3875538244.1537529
N-Undecanoylglycine(None)NA-Gly 11:0ME878490--17.14750494244.1901164
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME878285--17.61265245.1491078
N-Undecanoylglycine(13C_1)NA-Gly 11:0ME878489--17.150873245.1935914
N-{4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyr...-ME878464--5.5820843246.1225963
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME878287--17.630122246.152348
N-Boc-L-leucine Methyl Ester(None)-ME878472--2.3952755246.1694476
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoat...-ME878140--12.0543328246.1694988
Val-lys(None)Val-LysME878561--7.952178994246.180922
Cystine(13C_6)CystineME878353--7.8805559247.0514771
Butenylcarnitine(None)CAR 4:1ME878326--14.398668247.1655279
N-Boc-L-leucine Methyl Ester(13C_1)-ME878471--2.4092298247.1731859
Val-lys(13C_1)Val-LysME878560--7.9430757247.1845564
Cytidine(13C_5)CytidineME878355--6.724550122249.1094996
3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic aci...-ME878228--14.55580279249.1691973
7-Methyl-2,6,9,12-tetraoxahexadecane(None)-ME878279--18.2525692249.2056009
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobut...-ME878126--18.45430631249.2058274
3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic aci...-ME878227--14.574669250.173552
7-Methyl-2,6,9,12-tetraoxahexadecane(13C_1)-ME878278--18.2713784250.2096215
Deoxyadenosine(None)DeoxyadenosineME878365--4.9477279252.108662
Deoxyadenosine(13C_1)DeoxyadenosineME878363--4.9493499253.1129914
Deoxyadenosine(13C_3)DeoxyadenosineME878364--4.934239364255.1201253
Methyl (11E)-7-oxo-11-tetradecenoate(None)-ME878453--18.68382061255.1950374
Palmitoleate(None)Palmitoleic acidME878499--19.97317507255.2312658
Palmitoleate(13C_1)Palmitoleic acidME878498--19.95259144256.2354551
Hexadecanamide(None)PalmitamideME878403--21.35262083256.2631326
Glycerophosphocholine(None)sn-Glycero-3-phosphocholineME878393--6.969788823258.1095046
2-Hexenoylcarnitine(None)CAR 6:1ME878204--16.81604835258.1694034
2-Hexenoylcarnitine(13C_1)CAR 6:1ME878203--16.781066259.172949
Hexanoylcarnitine(None)CAR 6:0ME878405--14.12620554260.1849139
3-Oxotetradecanoic acid(None)3-Oxotetradecanoic acidME878241--18.482063260.2213184
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylam...-ME878233--5.471808262.1643791
Hexanoylcarnitine(13C_2)CAR 6:0ME878404--14.117125262.1916177
Diethyl N-acetylglutamate(None)-ME878369--14.726564263.1604143
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylam...-ME878232--5.449222263.1675125
Thiamine(None)ThiamineME878540--6.835495469265.1112887
(6Z,9S,10E,12Z)-9-Hydroxy-6,10,12-hexadecatrienoic...-ME878147--18.39381841267.1944735
Adenosine(None)AdenosineME878308--5.299684804268.103276
(+)-Allopumiliotoxin 267A(None)-ME878120--18.92813094268.2261861
Inosine(None)InosineME878417--5.730009822269.0876732
(6Z,9S,10E,12Z)-9-Hydroxy-6,10,12-hexadecatrienoic...-ME878148--18.444556270.2058297
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine(N...-ME878528--9.574282725271.0743703
Inosine(13C_2)InosineME878416--5.71681975271.0942284
3-oxopalmitic acid(None)3-Ketopalmitic acidME878240--19.83351781271.2262181
L-Saccharopine(None)SaccharopineME878439--7.707832164277.139942
Mono(2-ethylhexyl) phthalate (MEHP)(None)Monoethylhexyl phthalic acidME878456--20.31326679279.1584524
phe-asn(None)Phe-AsnME878503--9.8547992280.1286404
Linoleamide(None)LinoleamideME878436--6.66439908280.2628556
Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine...-ME878312--6.411275282.119329
L-Saccharopine(13C_5)SaccharopineME878440--7.744336146282.1555144
(9Z)-9-Octadecenamide(None)OleamideME878149--6.66130648282.2785918
Oleate(None)Oleic acidME878494--20.62578788283.2625675
Guanosine(None)GuanosineME878399--6.181868869284.0983403
Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine...-ME878311--6.3639078284.127073
Oleate(13C_1)Oleic acidME878493--20.616329284.2662538
Oleate(13C_3)Oleic acidME878495--20.60271947286.2735629
Sphinganine (d17:0)(None)-ME878536--18.12407344288.2888387
(9Z,12Z)-N-Hydroxy-9,12-octadecadienamide(None)-ME878150--6.668855044296.257647
13S-hydroxyoctadecadienoic acid(None)13S-HODEME878175--19.78413269297.2416931
5'-S-Methyl-5'-thioadenosine(None)5'-MethylthioadenosineME878271--10.85804067298.0960318
13S-hydroxyoctadecadienoic acid(13C_1)13S-HODEME878173--19.80472488298.2451509
5'-S-Methyl-5'-thioadenosine(13C_1)5'-MethylthioadenosineME878270--10.91045299.1009719
3-Dehydrosphinganine(None)3-KetosphinganineME878231--18.87356994300.2887295
D-Sphingosine(None)SphingosineME878380--21.00579773300.2890285
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio...-ME878224--19.29084833302.2317952
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio...-ME878223--19.26845855303.2346365
Reduced glutathione(None)GlutathioneME878524--7.148544575308.090215
Glycerol 5-hydroxydodecanoate(None)-ME878392--17.72993829308.242274
13S-hydroxyoctadecadienoic acid(13C_11)13S-HODEME878174--19.7994195308.2787596
Reduced glutathione(13C_1)GlutathioneME878521--7.199563309.0929055
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxa...-ME878276--16.02481144309.2263278
3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)hep...-ME878216--16.7512865310.2215991
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxa...-ME878275--16.172107310.2305208
Reduced glutathione(13C_3)GlutathioneME878522--7.1431239311.1009567
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*...-ME878250--19.84728719311.1635034
3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)hep...-ME878215--16.752779311.2248152
Reduced glutathione(13C_4)GlutathioneME878523--7.1431239312.1033193
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*...-ME878249--19.838718312.1664009
Reduced glutathione(13C_5)GlutathioneME878525--7.1431239313.1070249
(10E,12E)-9,14-Dihydroxy-10,12-octadecadienoic aci...-ME878125--18.9766015313.2364894
(+)-Prosopinine(None)ProsopinineME878124--20.551505314.2679534
(+)-Prosopinine(13C_1)ProsopinineME878121--20.55622315.2711089
Chloroquine(None)-ME878335--6.2737781320.1877014
ascr#3(None)-ME878318--18.13562320.2058531
Chloroquine(13C_1)-ME878334--6.2737781321.1910197
(+)-Prosopinine(13C_8)ProsopinineME878122--20.5860222322.2942122
CMP*,*5-CMP(None)-ME878343--1.576744241324.0581543
Chloroquine(13C_4)-ME878333--6.2141618324.2009413
9,10-DiHODE(13C_11)9,10-DiHODEME878283--19.02815927324.2736008
CMP*,*5-CMP(13C_1)-ME878342--1.5958122325.0615086
benalaxyl(None)BenalaxylME878320--14.619285326.1744345
CMP*,*5-CMP(13C_3)-ME878341--1.5527826327.0677229
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl a...-ME878313--21.94632873332.294403
(+)-Prosopinine(13C_18)ProsopinineME878123--20.55148289332.3300561
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl a...-ME878314--21.95345064333.298055
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl a...-ME878315--21.98573731336.3096092
N-(11Z,14Z)-eicosadienoylethanolamine(None)Eicosadienoyl-EAME878458--21.07198818352.3207016
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,...-ME878482--20.66623054370.2941377
Riboflavin(None)RiboflavinME878527--5.075564267377.1465731
Tributyl citrate(None)-ME878548--20.22982378.2478364
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,...-ME878484--20.652538378.320586
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,...-ME878483--20.6381379.3236924
Riboflavin(13C_6)RiboflavinME878526--5.0600969383.1675851
S-Adenosylmethionine(None)S-AdenosylmethionineME878531--7.799232012399.1434966
S-Adenosylmethionine(13C_1)S-AdenosylmethionineME878530--7.7325018400.146098
S-Adenosylmethionine(13C_2)S-AdenosylmethionineME878529--7.8641105401.1515693
3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammoni...-ME878225--21.28926358402.3206646
3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammoni...-ME878226--21.2824135403.3232679
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(tri...-ME878142--20.65471324414.3207346
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(tri...-ME878141--20.66043376415.3233149
5-ADP(None)-ME878258--1.587543184428.0354492
5-GDP*,*GDP(None)-ME878261--8.2429556444.0305259
5-GDP*,*GDP(13C_1)-ME878260--8.2576098445.0329888
Diisodecyl phthalate(None)Diisodecyl phthalateME878374--12.53181953447.3459243
Diisodecyl phthalate(13C_3)Diisodecyl phthalateME878373--12.52974450.3568776
O-(17-carboxyheptadecanoyl)carnitine(None)-ME878492--20.66094757458.3477331
1-[(1Z)-octadec-1-enyl]-sn-glycero-3-phosphoethano...-ME878161--4.97086255466.3281578
1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hyd...-ME878183--5.0524481480.3082045
1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hyd...-ME878182--5.0553825481.3116961
1-Stearoyl-2-hydroxy-sn-glycero-3-PE(None)LPE 18:0/0:0ME878192--5.0406607482.3233695
1-Stearoyl-2-hydroxy-sn-glycero-3-PE(13C_1)LPE 18:0/0:0ME878191--5.046863483.3266538
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine(...LPC 16:1(9Z)/0:0ME878164--19.08585867494.3244493
Lysolecithin(None)-ME878446--4.8689346496.3392466
Lysolecithin(13C_1)-ME878445--4.8634682497.3426419
Lysolecithin(13C_2)-ME878444--4.8689346498.3450797
1-arachidonoyl-sn-glycero-3-phosphoethanolamine(No...LPE 20:4/0:0ME878180--19.32692744502.29252
Guanosine triphosphate(None)GTPME878402--1.591028277523.9964143
Platelet-activating factor(None)-ME878507--4.8430036524.3702876
Platelet-activating factor(13C_1)-ME878506--4.8430036525.3732259
Guanosine triphosphate(13C_4)GTPME878400--1.6222149528.0105757
Guanosine triphosphate(13C_5)GTPME878401--1.593067925529.0140395
UDP-N-acetyl-alpha-D-glucosamine(None)UDP-N-acetylglucosamineME878556--7.684759073608.0882914
UDP-N-acetyl-alpha-D-glucosamine(13C_1)UDP-N-acetylglucosamineME878555--7.682599025609.0911724
Urea(None)UreaME878557--4.78730430561.03963424
UDP-N-acetyl-alpha-D-glucosamine(13C_3)UDP-N-acetylglucosamineME878554--7.6675225611.0958593
Nicotinamide adenine dinucleotide (NAD)(None)NADME878475--7.3416778664.1144339
Nicotinamide adenine dinucleotide (NAD)(13C_1)NADME878474--7.3407096665.1169633
1-pyrroline(None)1-PyrrolineME878188--6.42788422570.06501103
1-pyrroline(13C_1)1-PyrrolineME878186--6.426332871.06840161
Adenophostin B(None)-ME878307--6.54848938712.0656041
1-pyrroline(13C_2)1-PyrrolineME878189--6.4318618272.07171497
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(Non...PC 16:1/16:1ME878156--4.6164152730.534568
1-pyrroline(13C_3)1-PyrrolineME878187--6.439047573.07502168
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(13C...PC 16:1/16:1ME878155--4.6272745731.5379041
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME878166--4.6211298732.5503237
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME878168--4.6164152733.5542008
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME878169--4.6211298734.561053
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME878165--4.6211298735.5651215
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME878167--4.631519736.569114
1-pyrroline(13C_4)1-PyrrolineME878190--6.4410530974.0783641
Diethylamine(None)DiethylamineME878370--1.534313474.09625258
Glycine(None)GlycineME878395--7.16947034476.03914898
Glycine(13C_1)GlycineME878394--7.128980277.04240515
Dimethyl sulfoxide(None)Dimethyl sulfoxideME878376--2.1354861279.02102045
Dimethyl sulfoxide(13C_1)Dimethyl sulfoxideME878375--2.14382153380.02437454
2-Aminoprop-2-enoate(None)-ME878201--7.41921224788.0391328
2-Aminoprop-2-enoate(13C_1)-ME878199--7.44857911789.04246585
Putrescine(None)PutrescineME878516--10.6961312389.10708674
2-Aminoprop-2-enoate(13C_2)-ME878200--7.44025835790.045878
Putrescine(13C_1)PutrescineME878517--10.6918760790.11048899
2-Aminoprop-2-enoate(13C_3)-ME878202--7.45792766991.04915382
Putrescine(13C_4)PutrescineME878515--10.6771133893.1205226
3-Hydroxypyridine(None)3-HydroxypyridineME878235--5.20072399596.04415363


Analysis: Reversed phase NEGATIVE ION MODE (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-Ketobutyric acid(None)3-Methyl pyruvic acidME878744--1.672186939101.0243308
2-Ketobutyric acid(13C_1)3-Methyl pyruvic acidME878745--1.6726466102.027749
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyri...-ME878768--7.264352102.0559427
Malonic acid(None)Malonic acidME878701--5.125237041103.0036016
2-Ketobutyric acid(13C_2)3-Methyl pyruvic acidME878746--1.631948103.0309977
(R)-2-Hydroxybutyric acid*,*3-Hydroxybutyric acid(...-ME878764--4.31529344103.0399217
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyri...-ME878769--7.2750902104.0628166
DL-Glyceric acid(None)Glyceric acidME878706--1.433871047105.0192442
2-Ketobutyric acid(13C_4)3-Methyl pyruvic acidME878747--1.66904567105.0377576
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyri...-ME878770--7.2653063105.0659749
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyri...-ME878771--7.2653063106.0692715
Trifluoroacetic acid(None)Trifluoroacetic acidME878693--6.997310315112.985706
Trifluoroacetic acid(13C_1)Trifluoroacetic acidME878694--6.99296768113.9887936
L-Proline(None)ProlineME878831--6.407806411114.0559755
Maleic acid(None)Maleic acidME878730--2.6429668115.0036331
Fumaric acid(None)Fumaric acidME878731--1.52708244115.0036721
Methyl acetoacetate*,*Levulinic acid(None)-ME878820--4.751076267115.0400823
Hexanoic acid(None)Caproic acidME878858--13.49117554115.0764164
Maleic acid(13C_1)Maleic acidME878732--2.5798002116.006898
Fumaric acid(13C_1)Fumaric acidME878733--1.537382712116.006998
Methyl acetoacetate*,*Levulinic acid(13C_1)-ME878821--4.7357035116.0433555
Valine(None)ValineME878774--1.667642544116.0717171
Hexanoic acid(13C_1)Caproic acidME878859--13.4527116.0797568
Maleic acid(13C_2)Maleic acidME878735--2.6506615117.0106222
Fumaric acid(13C_2)Fumaric acidME878734--1.539718717117.0107072
Succinate(None)Succinic acidME878748--4.8938705117.0194526
Fumaric acid(13C_3)Fumaric acidME878736--1.532411113118.0135967
Maleic acid(13C_3)Maleic acidME878737--2.577424462118.0136745
Succinate(13C_1)Succinic acidME878749--4.896525686118.022695
Threonine(None)ThreonineME878772--6.916641572118.0506746
Maleic acid(13C_4)Maleic acidME878739--2.595627813119.0170021
Fumaric acid(13C_4)Fumaric acidME878738--1.54416381119.017009
Succinate(13C_2)Succinic acidME878750--4.8938705119.0261619
L-Proline(13C_5)ProlineME878832--6.4369468119.0727806
Succinate(13C_3)Succinic acidME878751--4.8938705120.029487
4-Hydroxybenzaldehyde(None)4-HydroxybenzaldehydeME878933--11.99691982121.0295283
Succinate(13C_4)Succinic acidME878752--4.8956436121.0327673
4-Hydroxybenzaldehyde(13C_1)4-HydroxybenzaldehydeME878934--11.978756122.0329093
Taurine(None)TaurineME878696--6.88120877124.0073273
Taurine(13C_1)TaurineME878697--6.9110874125.0109291
4-Oxoproline(None)4-Oxo-prolineME878798--1.107720047128.0353534
L-Pyroglutamic acid(None)Pyroglutamic acidME878799--5.041449753128.035381
Itaconic acid(None)Itaconic acidME878783--5.435964532129.0193461
L-Pyroglutamic acid(13C_1)Pyroglutamic acidME878801--5.077831129.0385197
4-Oxoproline(13C_1)4-Oxo-prolineME878800--1.1088866129.0385947
4-Methyl-2-oxovaleric acid(None)KetoleucineME878843--11.21051433129.0556095
6-Oxohexanoic acid(None)-ME878845--4.507646633129.055738
(Hydroxyethyl)methacrylate*,*6-Oxohexanoic acid*,*...-ME878844--11.897261129.0557392
Itaconic acid(13C_1)Itaconic acidME878784--5.423445767130.0226313
L-Pyroglutamic acid(13C_2)Pyroglutamic acidME878803--5.042957130.0417891
4-Oxoproline(13C_2)4-Oxo-prolineME878802--1.106014613130.0421226
Aminolevulinic acid(None)Aminolevulinic acidME878833--6.66081905130.0509299
trans-4-Hydroxy-L-Proline(None)trans-4-HydroxyprolineME878834--5.953892216130.0509431
N-Acetylalanine(None)N-AcetylalanineME878835--4.726133764130.050987
4-Methyl-2-oxovaleric acid(13C_1)KetoleucineME878846--11.289406130.0590366
6-Oxohexanoic acid(13C_1)-ME878847--4.5212167130.0591511
Itaconic acid(13C_2)Itaconic acidME878785--5.432512305131.026143
Glutaric acid(None)Glutaric acidME878822--9.49911961131.0348983
L-Pyroglutamic acid(13C_3)Pyroglutamic acidME878804--5.047732344131.0452641
4-Oxoproline(13C_3)4-Oxo-prolineME878805--1.107395764131.045494
N-Acetylalanine(13C_1)N-AcetylalanineME878836--4.7273183131.054373
6-Hydroxycaproic acid(None)6-Hydroxycaproic acidME878860--13.15988676131.0713241
Timonacic(None)-ME878758--6.148585244132.0124787
Itaconic acid(13C_3)Itaconic acidME878786--5.4156873132.0296672
Aspartic acid(None)Aspartic acidME878759--7.4222925132.0303457
Glutaric acid(13C_1)Glutaric acidME878823--9.4887374132.0384977
4-Oxoproline(13C_4)4-Oxo-prolineME878807--1.108377756132.0486394
L-Pyroglutamic acid(13C_4)Pyroglutamic acidME878806--5.04246582132.048766
N-Acetylalanine(13C_2)N-AcetylalanineME878837--4.7223549132.0577326
Malate(None)Malic acidME878753--1.523125519133.0144459
Itaconic acid(13C_4)Itaconic acidME878787--5.43653242133.0327686
Aspartic acid(13C_1)Aspartic acidME878760--7.4266757133.0333224
Glutaric acid(13C_2)Glutaric acidME878824--9.5498957133.0415966
L-Pyroglutamic acid(13C_5)Pyroglutamic acidME878809--5.041182363133.0520181
4-Oxoproline(13C_5)4-Oxo-prolineME878808--1.114218179133.0522219
Malate(13C_1)Malic acidME878754--1.543798269134.0174638
Aspartic acid(13C_2)Aspartic acidME878761--7.4246488134.0368644
Malate(13C_2)Malic acidME878755--1.545394326135.0207688
L-Threonic acid(None)Threonic acidME878765--1.115030927135.02995
Aspartic acid(13C_3)Aspartic acidME878762--7.4222925135.0401661
Malate(13C_3)Malic acidME878756--1.52802546136.0242312
L-Threonic acid(13C_1)Threonic acidME878766--1.09797136.033149
Aspartic acid(13C_4)Aspartic acidME878763--7.427013563136.0435242
Salicylic acid(None)Salicylic acidME878935--15.59389789137.0243922
Malate(13C_4)Malic acidME878757--1.52784456137.0270124
3-Hydroxypicolinic acid(None)-ME878876--15.74394584138.0196935
Salicylic acid(13C_1)Salicylic acidME878936--15.677977138.0276477
3-Hydroxypicolinic acid(13C_1)-ME878877--15.7187752139.0231076
2-Aminothiazole-4-carboxylic acid(None)-ME878729--4.190096118142.9925349
Indole-3-aldehyde(None)1H-Indole-3-carboxaldehydeME879002--15.11472469144.045569
alpha-Ketoglutarate(None)2-Oxoglutaric acidME878788--6.57743497145.0142105
alpha-ketoglutarate(None)2-Oxoglutaric acidME878789--1.671033126145.0142855
Adipic acid(None)Adipic acidME878848--11.69328952145.0506789
3-Hydroxyheptanoic acid(None)-ME878922--15.64274018145.0870159
alpha-ketoglutarate(13C_1)2-Oxoglutaric acidME878790--1.641377146.0175569
O-Acetylserine(None)O-AcetylserineME878841--5.707830329146.0459821
Adipic acid(13C_1)Adipic acidME878849--11.663536146.0540013
3-Hydroxyheptanoic acid(13C_1)-ME878923--15.60077013146.0903431
alpha-ketoglutarate(13C_2)2-Oxoglutaric acidME878791--1.661020125147.0209439
2-Hydroxy glutaric acid(None)2-Hydroxyglutaric acidME878825--5.731729778147.0298797
O-Acetylserine(13C_1)O-AcetylserineME878842--5.7320715147.0486389
alpha-ketoglutarate(13C_3)2-Oxoglutaric acidME878793--1.6422562148.0241213
alpha-Ketoglutarate(13C_3)2-Oxoglutaric acidME878792--6.560351714148.0242408
2-Hydroxy glutaric acid(13C_1)2-Hydroxyglutaric acidME878826--5.73794305148.0332055
alpha-ketoglutarate(13C_4)2-Oxoglutaric acidME878794--1.6343537149.0275941
alpha-Ketoglutarate(13C_4)2-Oxoglutaric acidME878795--6.5531732149.0279311
alpha-ketoglutarate(13C_5)2-Oxoglutaric acidME878796--1.67443335150.0309121
alpha-Ketoglutarate(13C_5)2-Oxoglutaric acidME878797--6.62828696150.0309938
2-Hydroxy glutaric acid(13C_3)2-Hydroxyglutaric acidME878827--5.72452731150.0398369
Xanthine(None)XanthineME878782--5.2510372151.026183
2-Hydroxy glutaric acid(13C_4)2-Hydroxyglutaric acidME878828--5.7327959151.0434432
3-Hydroxyanthranilic acid(None)3-Hydroxyanthranilic acidME878937--17.14148647152.0353148
2-Hydroxy glutaric acid(13C_5)2-Hydroxyglutaric acidME878829--5.7064262152.0465581
[(Methylsulfonyl)oxy]acetic acid(None)-ME878707--1.379690041152.9862369
glycerol 1,2-cyclic phosphate(None)-ME878712--6.6598285152.9957441
3-Hydroxyanthranilic acid(13C_1)3-Hydroxyanthranilic acidME878938--17.10474675153.0388052
glycerol 1,2-cyclic phosphate(13C_1)-ME878713--6.6556511153.999185
4-nitrocatechol(None)4-NitrocatecholME878878--13.80576613154.0145236
Histidine(None)HistidineME878904--8.692412154.0622058
Orotic acid(None)Orotic acidME878777--5.7516715155.0098971
Orotic acid(13C_1)Orotic acidME878778--5.7542727156.0133076
Orotic acid(13C_2)Orotic acidME878779--5.7498921157.0159929
Orotic acid(13C_3)Orotic acidME878780--5.7441427158.0197277
2-(2-oxomorpholino)acetic acid(None)-ME878900--1.31906619158.0458649
Orotic acid(13C_4)Orotic acidME878781--5.7441427159.023159
3-Methyladipic acid(None)3-Methyladipic acidME878917--12.15024577159.0663165
3-Hydroxyoctanoic acid*,*Methyl 3-hydroxyheptanoat...-ME878951--16.26609511159.1026421
L-alpha-Aminoadipic acid(None)-ME878856--1.303985294160.0616598
3-Hydroxyoctanoic acid*,*Methyl 3-hydroxyheptanoat...-ME878952--16.250005160.1060379
3-Hydroxy-3-methylglutaric acid(None)3-Hydroxymethylglutaric acidME878851--5.008149081161.0455714
Diethylpyrocarbonate(None)-ME878850--7.19765127161.0457993
L-alpha-Aminoadipic acid(13C_1)-ME878857--1.3522749161.0649858
N-Acetyl-L-cysteine(None)N-AcetylcysteineME878838--4.730769913162.0233693
3-Hydroxy-3-methylglutaric acid(13C_1)3-Hydroxymethylglutaric acidME878852--4.9850015162.048879
N-Acetyl-L-cysteine(13C_1)N-AcetylcysteineME878839--4.730842022163.0265056
3-Hydroxy-3-methylglutaric acid(13C_2)3-Hydroxymethylglutaric acidME878853--5.016815706163.0522432
N-Acetyl-L-cysteine(13C_2)N-AcetylcysteineME878840--4.732079164.0293732
3-Methyl-4H-furo[3,2-c]pyran-4,6(7H)-dione(None)-ME878956--7.7955028165.0191646
Phthalic acid(None)Phthalic acidME878957--6.693780756165.0192467
Terephthalic acid(None)Terephthalic acidME878958--12.21397343165.0192868
3-Hydroxy-3-methylglutaric acid(13C_4)3-Hydroxymethylglutaric acidME878854--5.0032075165.058983
Quinolinic Acid(None)Quinolinic acidME878929--15.7924974166.0145377
Terephthalic acid(13C_1)Terephthalic acidME878959--12.240632166.0222221
phosphoenolpyruvate (PEP)(None)Phosphoenolpyruvic acidME878702--7.691598625166.9747522
Methyl [(methylsulfonyl)oxy]acetate(None)-ME878767--5.752370742167.0020746
Quinolinic Acid(13C_1)Quinolinic acidME878930--15.765807167.0180833
P-DMEA(None)N,N-Dimethylethanolamine phosphateME878727--7.3400274168.0429114
Dihydroxyacetone Phosphate (DHAP)*,*DL-Glyceraldeh...-ME878715--1.206834109168.9905634
D-Glyceraldehyde3-Phosphate(GADP)(None)-ME878714--7.455881663168.9913822
DL-alpha-Glycerol phosphate(None)-ME878721--7.3501916171.0062975
9-Oxononanoic acid(None)9-Oxo-nonanoic acidME878991--15.59027368171.1026226
2,4-Dichloro-5-pyrimidinecarbonitrile(None)-ME878776--4.61820575171.9469841
1-Benzothiophen-3-ylacetonitrile(None)-ME878596--7.2566123172.022719
9-Oxononanoic acid(13C_1)9-Oxo-nonanoic acidME878992--15.61683788172.1059638
Mesyl anhydride(None)-ME878695--7.266843421172.9577844
cis-Aconitate(None)cis-Aconitic acidME878880--5.433334214173.009153
1-Benzothiophen-3-ylacetonitrile(13C_1)-ME878597--7.2629501173.0265386
3-Methyl-4H-furo[3,2-c]pyran-4,6(7H)-dione(13C_8)-ME878961--7.8002195173.0454642
Phthalic acid(13C_8)Phthalic acidME878960--6.6513131173.0455818
Suberic acid(None)Suberic acidME878948--13.85777641173.0818935
3-Hydroxy-3-propylhexanoic acid(None)-ME878999--17.17695747173.1183043
cis-Aconitate(13C_1)cis-Aconitic acidME878881--5.435894789174.012478
N-Acetylaspartic acid(None)N-Acetylaspartic acidME878901--6.661914067174.0408145
Suberic acid(13C_1)Suberic acidME878949--13.8413638174.0852646
Citrulline(None)CitrullineME878866--1.14463666174.0884266
3-Hydroxy-3-propylhexanoic acid(13C_1)-ME879000--17.233878174.1215842
cis-Aconitate(13C_2)cis-Aconitic acidME878882--5.438862188175.0157757
Glucuronolactone*,*Vitamin C(None)-ME878886--5.224999288175.0247851
Ureidosuccinic acid(None)N-Carbamoylaspartic acidME878815--1.506886618175.0360642
cis-Aconitate(13C_3)cis-Aconitic acidME878883--5.427172078176.019231
Glucuronolactone*,*Vitamin C(13C_1)-ME878887--5.2679768176.0283011
fMet(None)N-FormylmethionineME878855--10.5002516176.0388927
Ureidosuccinic acid(13C_1)N-Carbamoylaspartic acidME878816--1.4967523176.039423
Pyrophosphoric Acid(None)PyrophosphateME879006--7.7429616176.9358793
cis-Aconitate(13C_4)cis-Aconitic acidME878884--5.436172405177.0223842
N-Acetylaspartic acid(13C_3)N-Acetylaspartic acidME878902--6.6544684177.0504035
cis-Aconitate(13C_5)cis-Aconitic acidME878885--5.440027454178.0259158
Ureidosuccinic acid(13C_3)N-Carbamoylaspartic acidME878817--1.4967937178.0458735
N-Acetylaspartic acid(13C_4)N-Acetylaspartic acidME878903--6.6582558178.0540046
4-Hydroxyphenylpyruvic acid(None)4-Hydroxyphenylpyruvic acidME879003--16.07343718179.0350023
4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic...-ME879004--14.07724815179.0350245
Ureidosuccinic acid(13C_4)N-Carbamoylaspartic acidME878818--1.51148365179.0493009
Glucose(None)GlucoseME878862--6.795258927179.0560172
D-(-)-Fructose*,*Hexose(None)-ME878863--7.194700975179.0560469
Fructose(None)FructoseME878861--6.66957052179.0560541
Ureidosuccinic acid(13C_5)N-Carbamoylaspartic acidME878819--1.4951415180.053194
D-(-)-Fructose*,*Hexose(13C_1)-ME878864--7.1851871180.0595525
DL-p-Hydroxyphenyllactic acid(None)Hydroxyphenyllactic acidME878972--10.93365968181.0505163
Sorbitol(None)SorbitolME878873--6.5147026181.0716688
5-Hydroxy-2-nitrobenzoic acid(None)-ME878931--14.82651827182.0095547
4-Pyridoxic acid*,*5-pyridoxic acid(None)-ME878971--15.39110943182.0459113
2,4-Dinitrophenol(None)2,4-DinitrophenolME878875--16.783395183.0046191
2-(Hydroxymethyl)-5-methoxy-4-methyl-1,3-benzenedi...-ME878978--13.81836932183.0661934
2-(Hydroxymethyl)-5-methoxy-4-methyl-1,3-benzenedi...-ME878979--13.790291184.0695633
2-Phosphoglycerate (2PG)(None)-ME878717--7.767571422184.985495
3-phosphoglycerate (3PG)(None)-ME878716--7.869474762184.9855045
cis-2-Carboxycyclohexyl-acetic acid(None)cis-2-Carboxycyclohexyl-acetic acidME878985--13.29035367185.081913
3-phosphoglycerate (3PG)(13C_1)-ME878718--7.9870708185.9889358
8-Amino-7-oxononanoic acid(None)8-Amino-7-oxononanoic acidME878995--13.30646987186.1135139
Azelaic acid(None)Azelaic acidME878993--15.46357496187.0975351
8-Amino-7-oxononanoic acid(13C_1)8-Amino-7-oxononanoic acidME878996--13.266417187.1168489
2-Phosphoglycerate (2PG)(13C_3)-ME878720--7.769311091187.9956309
3-phosphoglycerate (3PG)(13C_3)-ME878719--7.864145575187.9956665
N-Acetyl-L-glutamic acid(None)N-Acetyl-mannosamineME878905--5.69918772188.05649
Azelaic acid(13C_1)Azelaic acidME878994--15.50104188.1008994
N-Acetyl-L-glutamic acid(13C_1)N-Acetyl-mannosamineME878906--5.695097189.059873
DL-p-Hydroxyphenyllactic acid(13C_8)Hydroxyphenyllactic acidME878973--10.916095189.0765268
(2E)-4,5,7-Trihydroxy-2-octenoic acid(None)-ME878950--13.5999076189.0767349
Methyl 2-(dimethoxymethyl)-3-methylbutanoate(None)-ME879001--15.08903847189.113244
2-(acetylamino)-4-(methylthio)butanoic acid*,*Acet...-ME878918--4.463488438190.0543679
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid...-ME878920--5.42555208190.0720049
Isocitrate(None)Isocitric acidME878889--1.86191.0196363
Citrate(None)Citric acidME878888--2.571618636191.0197613
N-Acetyl-L-glutamic acid(13C_3)N-Acetyl-mannosamineME878907--5.7222073191.0657461
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid...-ME878921--5.4221759191.0753326
4-(4-Ethylphenyl)butanoic acid(None)-ME878629--18.18142895191.1077517
Isocitrate(13C_1)Isocitric acidME878891--1.86192.0229041
Citrate(13C_1)Citric acidME878890--2.590609775192.0230003
2-(acetylamino)-4-(methylthio)butanoic acid*,*Acet...-ME878919--4.4625305192.0606324
4-(4-Ethylphenyl)butanoic acid(13C_1)-ME878630--18.19937714192.1111035
Isocitrate(13C_2)Isocitric acidME878893--1.86193.0260045
Citrate(13C_2)Citric acidME878892--2.5687978193.0261323
N-Acetyl-L-glutamic acid(13C_5)N-Acetyl-mannosamineME878908--5.708273889193.0728893
Butylparaben(None)ButylparabenME878609--17.95245972193.086945
Citrate(13C_3)Citric acidME878894--2.666618856194.0293796
Isocitrate(13C_3)Isocitric acidME878895--1.86194.0295719
L-Tyrosine methyl ester(None)Methyl tyrosinateME878572--19.122106194.0822423
Methyl tyrosinate(None)Methyl tyrosinateME878573--18.90277947194.0822723
1-Deoxy-1-(methylamino)hexitol(None)-ME878926--4.5117876194.1034431
(2Z)-2-[(Sulfooxy)methyl]-2-butenoic acid(None)-ME878830--1.495349538194.9968765
Citrate(13C_4)Citric acidME878897--2.67158176195.0326752
Isocitrate(13C_4)Isocitric acidME878896--1.86195.0326784
Gluconic acid(None)Gluconic acidME878865--1.098382045195.0510027
N-Acetyl-L-glutamic acid(13C_7)N-Acetyl-mannosamineME878909--5.7064934195.0795226
Isocitrate(13C_5)Isocitric acidME878899--1.86196.0364989
Citrate(13C_5)Citric acidME878898--2.668284367196.0365121
Dinitro-ortho-cresol(None)-ME878932--17.66595744197.0200203
Erythrose, 4-phosphate(None)-ME878773--4.1286222199.0015136
(5Z)-5-Decenedioic acid*,*cis-4-Decenedioic acid*,...-ME878579--15.11660664199.0974941
Decenedioic acid(None)Decenedioic acidME878580--14.91591186199.0975212
TIQ-A(None)-ME878621--7.4277071200.017475
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-ca...-ME878942--5.1228067200.0562549
Decenedioic acid(13C_1)Decenedioic acidME878581--14.88614200.1009323
(5Z)-5-Decenedioic acid*,*cis-4-Decenedioic acid*,...-ME878582--15.113885200.101022
Capryloylglycine(None)NA-Gly 8:0ME878594--14.82780345200.1291574
3-Methylazelaic acid(None)-ME878590--16.38743768201.113174
Capryloylglycine(13C_1)NA-Gly 8:0ME878595--14.883639201.1325111
TIQ-A(13C_2)-ME878622--7.4222925202.0238732
N-[(2S)-2-Hydroxypropanoyl]-L-leucine(None)-ME878997--13.65454654202.1083383
3-Methylazelaic acid(13C_1)-ME878591--16.39658438202.1164928
2,6-Dimethylbenzenesulfonyl Chloride(None)-ME878969--4.22145945202.9940951
1-Oxo-1,2,4-butanetricarboxylic acid(None)-ME878939--1.0658254203.020493
TIQ-A(13C_3)-ME878623--7.4277071203.027432
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-ca...-ME878943--5.1251651203.0663973
Asp-Ala(None)Asp-AlaME878913--1.312052883203.0671382
D-gamma-Glu-Gly(None)D-gamma-Glu-GlyME878914--6.24616275203.0671637
TIQ-A(13C_4)-ME878624--7.4263531204.0307294
indole-3-lactic acid(None)Indole-3-lactic acidME878600--14.53689642204.0664199
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-ca...-ME878944--5.1228067205.0725262
D-gamma-Glu-Gly(13C_2)D-gamma-Glu-GlyME878915--6.254267205.07323
2,6-Dimethylbenzenesulfonyl Chloride(13C_4)-ME878970--4.2419036207.0080025
1-Oxo-1,2,4-butanetricarboxylic acid(13C_4)-ME878940--1.0682566207.0332471
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid(None)-ME878604--14.596617207.0661141
5-(3,4-Dihydroxybenzyl)dihydro-2(3H)-furanone(None...-ME878603--16.54270711207.0662349
1-Oxo-1,2,4-butanetricarboxylic acid(13C_5)-ME878941--1.070281933208.0371118
5-(3,4-Dihydroxybenzyl)dihydro-2(3H)-furanone(13C_...-ME878605--16.56526208.0705139
Asp-Ala(13C_5)Asp-AlaME878916--1.2933866208.0840466
Anhalamine*,*5-Methyl-4-(1-pyrrolidinylmethyl)-2-f...-ME878610--19.13860438208.0978173
Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate(Non...-ME878569--13.655215209.0449441
Phosphocreatine(None)PhosphocreatineME878724--7.517233547210.0283152
Phosphocreatine(13C_1)PhosphocreatineME878725--7.538043624211.0318193
Phosphocreatine(13C_3)PhosphocreatineME878726--7.56113566213.0378269
Benzoresorcinol(None)-ME878644--15.80813192213.0555875
Glycerylphosphorylethanolamine(None)sn-Glycero-3-phosphoethanolamineME878775--7.3515721214.0483515
Di-tert-butyl malonate(None)-ME878617--4.121570738215.1288598
1-BOC-4-Mercaptopiperidine(None)-ME878593--15.93679125216.1062198
2-hydroxysebacic acid*,*3-Hydroxysebacic acid(None...-ME878592--14.35466925217.1079033
2-Acetamido-2-deoxy-D-gluconolactone(None)-ME878945--6.480184286218.0668266
Pantothenic acid(None)Pantothenic acidME878998--4.807033173218.1031621
2-Acetamido-2-deoxy-D-gluconolactone(13C_1)-ME878946--6.4485432219.0700236
5-Hydroxy-DL-tryptophan(None)5-Hydroxy-DL-tryptophanME878601--6.26471219.0771714
5-Hydroxy-DL-tryptophan(13C_1)5-Hydroxy-DL-tryptophanME878602--6.2766134220.0806221
2-[(Carboxymethoxy)carbonyl]benzoic acid(None)-ME878598--13.90308616223.0249799
2-Acetamido-2-deoxy-D-gluconolactone(13C_5)-ME878947--6.4574341223.0833823
2-[(Carboxymethoxy)carbonyl]benzoic acid(13C_1)-ME878599--13.895704224.0279997
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-hydroxyphenyl...-ME878611--18.79078525224.0927216
2,3,4,5,6,7-Hexahydroxyheptanoic acid(None)-ME878924--7.20334403225.061348
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-hydroxyphenyl...-ME878612--18.797733225.0962207
2,3,4,5,6,7-Hexahydroxyheptanoic acid(13C_1)-ME878925--7.1932117226.0645617
2-Amino-6-methylsulfonylbenzothiazole(None)-ME878962--4.73112795226.9948469
2,6-Dichloro-4-(trifluoromethyl)aniline(None)-ME878927--5.050535647227.9603524
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(None)-ME878810--7.2619935228.048728
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_1)-ME878811--7.2667081229.0520977
10-(Methylsulfonyl)decanenitrile(None)-ME878620--16.72978208230.1217819
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(None)-ME878963--2.5630235231.0143741
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_3)-ME878812--7.2653063231.0592181
Dimethyl 2-hydroxy-7-methyloctanedioate(None)-ME878618--15.73944161231.1235269
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_4)-ME878813--7.2653063232.0623487
Dimethyl 2-hydroxy-7-methyloctanedioate(13C_1)-ME878619--15.7653232.1271256
2,6-Dichloro-4-(trifluoromethyl)aniline(13C_5)-ME878928--5.051172811232.9767806
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_5)-ME878814--7.2629501233.0652881
4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone(Non...-ME878645--16.81592533233.0817904
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_3)-ME878964--2.5712707234.0244946
3,6-Dibromopyridazine(None)-ME878728--5.874777327234.850534
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_4)-ME878965--2.6329138235.0275194
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(N...-ME878910--1.4040941236.0235488
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_5)-ME878966--2.5842229236.0321703
3-(3,4-Dihydroxyphenyl)-N-(3-oxopropyl)propanamide...-ME878627--14.47878672236.0928362
3-(3,4-Dihydroxyphenyl)-N-(3-oxopropyl)propanamide...-ME878628--14.45835237.0960034
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_7)-ME878967--2.5968311238.0382877
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(1...-ME878911--1.3883154239.0331446
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_8)-ME878968--2.6015457239.0412873
2,3,4,5,6,7,8-Heptahydroxyoctanal(None)-ME878953--7.214069736239.0768999
(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic ac...-ME878632--16.88861529239.0922742
CMPF*,*Isoamyl Gallate(None)-ME878631--16.60499371239.0923606
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(1...-ME878912--1.3930714240.0365158
2,3,4,5,6,7,8-Heptahydroxyoctanal(13C_1)-ME878954--7.1875433240.080255
(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic ac...-ME878634--16.90249856240.0957081
CMPF*,*Isoamyl Gallate(13C_1)-ME878633--16.63682025240.0959759
Methyl 3,5-dinitrosalicylate(None)-ME878955--4.222437576241.0103329
2,2'-Bipyridine-4,4'-dicarboxamide(None)-ME878625--15.36277761241.072446
Pseudouridine(None)PseudouridineME878974--5.9088811243.0617056
U,(Uridine)(None)-ME878975--5.317884968243.0619167
Diisopropyl 3-hydroxy-1,1-cyclobutanedicarboxylate...-ME878637--16.02999271243.1234392
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid(None)-ME878636--15.60578753243.1234487
Brassylic acid(None)Tridecanedioic acidME878650--17.95867935243.1598656
Diisopropyl 3-hydroxy-1,1-cyclobutanedicarboxylate...-ME878638--16.0584166244.126919
S-3-oxodecanoyl cysteamine(None)-ME878642--17.35029025244.1373691
Brassylic acid(13C_1)Tridecanedioic acidME878651--18.00814908244.1631307
Glycerophosphoglycerol(None)sn-Glycero-3-phosphoglycerolME878874--1.098606505245.0430109
S-3-oxodecanoyl cysteamine(13C_1)-ME878643--17.341575245.1401253
U,(Uridine)(13C_3)-ME878976--5.2821854246.0721182
U,(Uridine)(13C_5)-ME878977--5.323083289248.0787966
N-(Adamantan-1-ylcarbonyl)alanine(None)-ME878652--20.40989141250.1443972
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]...-ME878646--17.85009194251.0921558
N-(Adamantan-1-ylcarbonyl)alanine(13C_1)-ME878653--20.496193251.1478931
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]...-ME878647--17.855204252.0964153
2-Hydroxyfelbamate*,*4-Tert-butyl-2,6-dinitroaniso...-ME878606--4.0491152253.0827336
4-Tert-butyl-2,6-dinitroanisole(None)-ME878607--19.31051144253.0827518
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]...-ME878648--17.859918253.0996209
2-Hydroxyfelbamate*,*4-Tert-butyl-2,6-dinitroaniso...-ME878608--4.04195848254.0863098
Diethyl (2-oxocyclohexyl)malonate(None)-ME878649--16.73384255.1233989
Ethylene dodecanedioate(None)-ME878654--18.0308255.1596899
Ethyl myristate(None)Ethyl tetradecanoateME878666--21.99207661255.2325548
1-Isopropyl-4-methyl-7,12-dithiaspiro[5.6]dodecane...-ME878655--18.19468809257.1391031
D-Glucose-6-Phosphate(G6P)(None)Glucose 6-phosphateME878869--7.899470711259.0216338
D-Fructose-6-Phosphate(F6P)(None)-ME878870--7.6267119259.0218997
5,8,12-Trihydroxy-2-oxododecanoic acid(None)-ME878641--14.89517505261.1339467
(2Z)-3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-hydr...-ME878626--14.63087386267.0503196
16-Hydroxyhexadecanoic acid(None)Juniperic acidME878667--19.60384508271.2275023
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid(None)-ME878635--13.41911269273.0974377
gamma-Glu-gln(None)gamma-GlutamylglutamineME878583--1.417163907274.1040638
6-Phosphogluconate(6PG)(None)-ME878867--8.004011747275.0166722
6-Phosphogluconate(6PG)(13C_1)-ME878868--8.01669118276.0203151
gamma-Glu-gln(13C_5)gamma-GlutamylglutamineME878585--1.3240321279.1208567
gamma-Glu-gln(13C_10)gamma-GlutamylglutamineME878584--1.323328063284.1376596
Orotidine(None)OrotidineME878570--1.25623245287.0515509
Orotidine(13C_4)OrotidineME878571--1.3215882291.0659285
Myristyl sulfate(None)-ME878656--22.07833747293.1782347
N-Acetyl-1-aspartylglutamic acid(None)N-Acetyl-Asp-GluME878614--3.87029809303.0829418
L-Glutathione (reduced)*,*Glutathione(None)-ME878586--1.68222382306.07614
[1-(3,5-Dimethoxybenzyl)-3-oxo-2-piperazinyl]aceti...-ME878657--20.2322266307.1295532
N-Acetylneuraminic acid(None)N-Acetylneuraminic acidME878615--1.406593033308.0984414
L-Glutathione (reduced)*,*Glutathione(13C_3)-ME878587--1.68960924309.0880989
N-Acetylneuraminic acid(13C_1)N-Acetylneuraminic acidME878616--1.4166609309.1017451
L-Glutathione (reduced)*,*Glutathione(13C_4)-ME878588--1.689015638310.0902107
H-HIS-ARG-OH(None)-ME878639--17.16018383310.1632003
L-Glutathione (reduced)*,*Glutathione(13C_5)-ME878589--1.690488788311.0927163
H-HIS-ARG-OH(13C_1)-ME878640--17.16647683311.1670886
(+/-)9-HpODE(None)9S-HpODEME878677--19.233268311.2227608
2-Amino-N'-(2,4-dinitrophenyl)-5-hydroxypentanehyd...-ME878613--5.308551654312.0946155
(+/-)12(13)-DiHOME*,*(+/-)9,10-dihydroxy-12Z-octad...-ME878678--18.89126235313.2383232
5-CMP*,*CMP(None)-ME878983--1.5906062322.0443965
5-CMP*,*CMP(13C_1)-ME878984--1.5534085323.0472752
4-(4-Dodecanyl)benzenesulfonic acid(None)-ME878676--22.06219467325.1840928
Methyl N,S-dihexanoylcysteinate(None)-ME878664--17.53032579330.1740638
Methyl N,S-dihexanoylcysteinate(13C_1)-ME878665--17.501403331.1769105
D-fructose-1,6-bisphosphate (F1, 6BP)(None)Fructose 1,6-bisphosphateME878871--8.38431434338.9883164
D-fructose-1,6-bisphosphate (F1, 6BP)(13C_1)Fructose 1,6-bisphosphateME878872--8.38092546339.9918359
Dibutyl dodecanedioate(None)-ME878689--20.86012515341.2697058
5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyfl...-ME878671--17.23217235357.0608737
5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyfl...-ME878672--17.24594509358.0646836
3-Hydroxy-5,7,8-trimethoxy-2-(7-methoxy-1,3-benzod...-ME878679--17.2934404401.0872742
CDP(None)CDPME878989--1.198309771402.0105692
3-Hydroxy-5,7,8-trimethoxy-2-(7-methoxy-1,3-benzod...-ME878680--17.270769402.0907641
Uridine 5'-diphosphate (UDP)*,*UDP(None)-ME878980--7.7766447402.9943291
Uridine 5'-diphosphate (UDP)*,*UDP(13C_1)-ME878981--7.7875895403.998119
Uridine 5'-diphosphate (UDP)*,*UDP(13C_3)-ME878982--7.7823323406.0040081
Guanosine 5'-diphosphate (GDP)*,*GDP(None)-ME878574--1.668728276442.0166937
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-i...-ME878673--14.0429855455.1237445
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-i...-ME878674--14.03359122456.1264069
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-i...-ME878675--14.0694545460.1404376
CTP(None)CTPME878990--1.1512144481.9763913
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]o...-ME878986--1.388371562482.9605647
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]o...-ME878987--1.385634044485.9700784
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]o...-ME878988--1.387863847487.9776636
5-ATP*,*ATP(None)-ME878575--1.393297969505.987992
5-ATP*,*ATP(13C_1)-ME878576--1.388444125506.9898572
5-ATP*,*ATP(13C_5)-ME878577--1.392539929511.0045474
5-ATP*,*ATP(13C_6)-ME878578--1.38736183512.0072498
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(None)-ME878660--7.770391571565.047076
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_1)-ME878661--7.788517275566.0499461
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_2)-ME878662--7.7660703567.0518608
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_3)-ME878663--7.7681886568.0563415
udp-glucuronic acid*,*Uridine 5’-diphosphate-D-g...-ME878658--1.175002306579.0264486
udp-glucuronic acid*,*Uridine 5’-diphosphate-D-g...-ME878659--1.1560607580.0296579
UDP-GALC NAC(None)-ME878668--7.677912704606.073252
UDP-GALC NAC(13C_2)-ME878669--7.6362215608.0790621
UDP-GALC NAC(13C_3)-ME878670--7.6322832609.0828816
L-Glutathione oxidized(None)Oxidized glutathioneME878681--7.999627247611.1448671
L-Glutathione oxidized(13C_1)Oxidized glutathioneME878682--8.036589913612.1475861
L-Glutathione oxidized(13C_3)Oxidized glutathioneME878685--8.0003877614.1520674
L-Glutathione oxidized(13C_4)Oxidized glutathioneME878686--8.0059311615.1552489
L-Glutathione oxidized(13C_5)Oxidized glutathioneME878687--8.010435722616.161485
L-Glutathione oxidized(13C_9)Oxidized glutathioneME878688--8.0178042620.1738028
L-Glutathione oxidized(13C_10)Oxidized glutathioneME878683--7.9987164621.1783718
L-Glutathione oxidized(13C_11)Oxidized glutathioneME878684--7.9909586622.1803766
beta-NAD*,*Nicotinamide adenine dinucleotide (NAD)...-ME878690--7.3374286662.1010657
beta-NAD*,*Nicotinamide adenine dinucleotide (NAD)...-ME878691--7.3333278663.1040747
NADH(None)NADHME878692--9.122461844664.1169265
O-{Hydroxy[(2R)-2-(icosanoyloxy)-3-(pentadecanoylo...-ME878722--4.6188932776.543602
O-{[(2R)-2-(Docosanoyloxy)-3-(pentadecanoyloxy)pro...-ME878723--4.59506804.5748072
Biacetyl(None)DiacetylME878740--5.42985558985.02937055
Biacetyl(13C_1)DiacetylME878741--5.4272577886.03277304
Pyruvate(None)Pyruvic acidME878698--5.151093987.00864887
Biacetyl(13C_2)DiacetylME878742--5.417896487.03606014
Biacetyl(13C_3)DiacetylME878743--5.43789317588.03967682
β-Alanine*,*Alanine(None)-ME878708--7.42699788788.04025915
Pyruvate(13C_2)Pyruvic acidME878699--5.1720125589.01549079
Lactate(None)Lactic acidME878703--4.602130889.02435415
β-Alanine*,*Alanine(13C_1)-ME878709--7.422292589.04357329
Pyruvate(13C_3)Pyruvic acidME878700--5.16054158790.01870902
Lactate(13C_1)Lactic acidME878704--4.603337990.02762423
β-Alanine*,*Alanine(13C_2)-ME878710--7.424648890.04701883
β-Alanine*,*Alanine(13C_3)-ME878711--7.423246891.05030504
Lactate(13C_3)Lactic acidME878705--4.602130892.0344593
Benzenol(None)PhenolME878879--15.5943892893.03445382
Phosphoric acid(None)Phosphoric acidME879005--7.74767696.96957397


Analysis: HILIC POSITIVE ION MODE (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-Hydroxy-2-methylbutyronitrile(None)-ME879092--1.608661189100.0754429
N-Methylpyrrolidone(None)-ME879366--1.936436353100.0754489
NPYR(None)-ME879375--6.042906781101.0707359
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobut...-ME879064--7.272854306102.0547311
2-Methylthiazolidine(None)2-MethylthiazolidineME879099--6.182894153104.052636
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobut...-ME879065--7.272505818104.0614663
D,L-alpha-Aminoisobutyric acid(None)-ME879247--7.759800427104.070329
DL-2-Aminobutyric acid*,*L-alpha-Amino-n-butyric a...-ME879264--6.685904029104.0703766
3-Aminobutanoic acid (BABA)*,*DL-2-Aminobutyric ac...-ME879116--8.7725024104.0703912
4-Aminobutanoate*,*D,L-alpha-Aminoisobutyric acid(...-ME879141--7.863123623104.0704163
gamma-Amino-n-butyric acid*,*L-alpha-Amino-n-butyr...-ME879275--6.986880085104.0704241
L-alpha-Amino-n-butyric acid(None)-ME879312--6.8272277104.0704348
Choline(None)CholineME879225--4.486537869104.1066678
2-Methylthiazolidine(13C_1)2-MethylthiazolidineME879100--6.179614076105.0561154
Choline(13C_1)CholineME879224--4.4947947105.1100231
Serine(None)SerineME879420--7.28269705106.0496056
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobut...-ME879066--7.294568957106.0681224
Choline(13C_2)CholineME879223--4.4850061106.1140629
Benzaldehyde(None)BenzaldehydeME879208--14.4228074107.0489283
(1Z,5Z)-1,5-Cyclooctadiene(None)-ME879016--17.9010835109.1010545
2-Methyl-4-pyrimidinamine(None)-ME879097--8.643264747110.0710665
(1Z,5Z)-1,5-Cyclooctadiene(13C_1)-ME879015--17.913468110.1042529
2-Methyl-4-pyrimidinamine(13C_1)-ME879098--8.643265147111.074563
(E,E)-2,4-Heptadienal*,*trans,trans-2,4-Heptadiena...-ME879038--14.0701629111.0801929
Cytosine(None)CytosineME879244--6.678686441112.05033
5-Isopropyl-3,4-dihydro-2H-pyrrole*,*Heptanonitril...-ME879154--6.875271407112.1117939
Cytosine(13C_1)CytosineME879245--6.684921331113.0537607
Creatinine(None)CreatinineME879233--6.4964053114.0659433
Caprolactam(None)Epsilon-caprolactamME879218--11.223331114.0910202
Creatinine(13C_1)CreatinineME879234--6.4796373115.0694037
Proline(None)ProlineME879396--6.430457731116.0702512
Caprolactam(13C_2)Epsilon-caprolactamME879217--11.193859116.0981723
NITROSOMORPHOLINE(None)-ME879365--6.6884763117.0656295
NITROSOMORPHOLINE(13C_1)-ME879364--6.684186118.0690352
Proline(13C_2)ProlineME879395--6.442032529118.0775847
5-Aminopentanoate*,*L-(+)-Valine(None)-ME879146--6.369261356118.0859718
2-(Diethylamino)ethanol(None)-ME879082--5.14617925118.1223542
Proline(13C_3)ProlineME879397--6.439287865119.0805628
benzylidenemethylamine*,*Indoline(None)-ME879210--5.797872071120.0805176
Proline(13C_4)ProlineME879398--6.4286889120.0841455
benzylidenemethylamine*,*Indoline(13C_1)-ME879209--5.8127632121.0838492
Proline(13C_5)ProlineME879399--6.425839867121.0875814
Cysteine(None)CysteineME879238--6.693960615122.026803
2-Phenylethylamine(None)PhenylethylamineME879101--4.3003902122.0961404
Cysteine(13C_1)CysteineME879239--6.6800085123.0302305
Nicotinamide(None)NiacinamideME879360--2.2207768123.0550588
Nicotinic acid(None)Nicotinic acidME879363--4.401946794124.0390411
1-Piperideine-2-carboxylate(None)-ME879071--6.66581354128.070313
5-Oxo-L-proline(None)Pyroglutamic acidME879155--6.65850728130.0496021
L-Pipecolic acid(None)Pipecolic acidME879325--8.550297313130.0860004
1-Piperideine-2-carboxylate(13C_3)-ME879072--6.66959545131.0812421
N-Acetylputrescine(None)N-AcetylputrescineME879356--1.591186218131.1175856
Creatine(None)CreatineME879231--6.867001019132.0765283
Leucine(None)LeucineME879314--5.913498644132.1015965
Isoleucine(None)IsoleucineME879305--6.069554286132.1016028
3-Methylsulfolene(None)-ME879126--6.185598525133.0315249
Asparagine(None)AsparagineME879206--5.174180753133.0603686
Creatine(13C_1)CreatineME879232--6.867001288133.0797965
Ornithine(None)OrnithineME879384--8.766174716133.0968883
N-Acetylputrescine(13C_2)N-AcetylputrescineME879357--1.57756403133.124323
5-Oxo-L-proline(13C_5)Pyroglutamic acidME879156--6.625406336135.0664176
Adenine(None)AdenineME879192--5.5458263136.0615229
2-Aminoacetophenone*,*1MVR(None)-ME879085--6.5973187136.0753423
Hypoxanthine(None)HypoxanthineME879294--5.73619559137.0455789
Adenine(13C_1)AdenineME879193--5.55121995137.0649356
6-Methylnicotinamide(None)6-MethylnicotinamideME879161--6.074432206137.0706916
Hypoxanthine(13C_1)HypoxanthineME879295--5.728629694138.0489038
6-Methylnicotinamide(13C_1)6-MethylnicotinamideME879160--6.1835181138.0739896
Ornithine(13C_5)OrnithineME879383--8.7560036138.1136626
Methylimidazoleacetic acid(None)Methylimidazoleacetic acidME879342--6.8006749141.0656611
3-Tropanol(None)-ME879135--13.281914142.1223995
3-Tropanol(13C_1)-ME879134--13.277229143.1257335
4-Methyl-5-thiazoleethanol(None)5-(2-Hydroxyethyl)-4-methylthiazoleME879144--6.82500395144.0474724
3,4-dehydrothiomorpholine-3-carboxylic acid(None)-ME879107--4.513978111146.026725
(S)-2-Amino-6-oxohexanoate(None)-ME879039--6.503164031146.081346
4-Guanidinobutyric acid(None)4-Guanidinobutanoic acidME879142--6.806506287146.0921637
Acetylcholine(None)AcetylcholineME879187--5.8888472146.1172955
Spermidine(None)SpermidineME879421--6.89371484146.1649114
2-(Bromomethyl)-1,3-butadiene(None)-ME879080--22.439054146.9800111
3,4-dehydrothiomorpholine-3-carboxylic acid(13C_1)-ME879106--4.512095922147.0303777
Glutamine(None)GlutamineME879278--7.040039108147.0761496
Lysine(None)LysineME879330--8.544844527147.1124832
Acetylcholine(13C_1)AcetylcholineME879186--5.8299142147.1206783
2-(Bromomethyl)-1,3-butadiene(13C_1)-ME879081--22.42405263147.9832921
3-Thiomorpholinecarboxylic acid(None)Thiomorpholine-3-carboxylic acidME879133--5.5652174148.0424117
L-Glutamic acid(None)Glutamic acidME879317--7.285637877148.0600871
3-Thiomorpholinecarboxylic acid(13C_1)Thiomorpholine-3-carboxylic acidME879132--5.5612887149.0459861
trans-Cinnamate(None)trans-Cinnamic acidME879429--5.813691038149.0593371
L-Glutamic acid(13C_1)Glutamic acidME879318--7.282944795149.0634262
3-Hydroxyindolin-2-one(None)3-Hydroxyindolin-2-oneME879121--6.010169657150.054583
Methionine(None)MethionineME879339--6.186359255150.0580206
L-Glutamic acid(13C_2)Glutamic acidME879319--7.283899014150.0668456
Methionine(13C_1)MethionineME879338--6.1601056151.0616367
L-Glutamic acid(13C_3)Glutamic acidME879320--7.291200912151.0700621
Glutamine(13C_4)GlutamineME879276--7.033994827151.0895749
Guanine(None)GuanineME879285--6.1693746152.0562852
trans-Cinnamate(13C_3)trans-Cinnamic acidME879428--5.8570041152.0703541
L-Glutamic acid(13C_4)Glutamic acidME879321--7.278045682152.0741416
Glutamine(13C_5)GlutamineME879277--7.038552467152.0928821
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one*...-ME879083--14.43869443152.1066814
L-Glutamic acid(13C_5)Glutamic acidME879322--7.285713021153.0771562
syringol(None)-ME879425--14.628887155.070013
Biphenyl(None)BiphenylME879212--14.037287155.0852351
Valeraldehyde, 2-methylene-, isopropylhydrazone(No...-ME879446--12.11559379155.1540412
Valeraldehyde, 2-methylene-, isopropylhydrazone(13...-ME879445--12.141545156.1574232
3-Isopropyl-2,5-piperazinedione(None)-ME879125--6.384231006157.0969119
Furaspor(None)-ME879274--2.250688245158.044491
syringol(13C_3)-ME879424--14.64835875158.0807722
lentiginosine(None)LentiginosineME879313--5.7630978158.1172855
2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-...-ME879096--15.31726833159.0648098
3-(1-Methyl-1H-pyrrol-2-yl)pyridine(None)-ME879105--6.011666589159.0915166
2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-...-ME879095--15.31864725160.068158
Indole-3-acetaldehyde(None)IndoleacetaldehydeME879299--2.343951531160.0753643
3-(1-Methyl-1H-pyrrol-2-yl)pyridine(13C_1)-ME879104--6.0086474160.095471
DL-Carnitine(None)CarnitineME879266--6.355822376162.1120262
cis-Naphthalene dihydrodiol(None)-ME879227--17.56439733163.0750508
DL-Carnitine(13C_1)CarnitineME879265--6.3916439163.1154661
Diethylene glycol n-butyl ether(None)-ME879259--15.19155373163.1325226
cis-Naphthalene dihydrodiol(13C_1)-ME879226--17.58528209164.0785506
Diethylene glycol n-butyl ether(13C_1)-ME879258--15.196123164.1359205
2-Hydroxycinnamic acid(None)trans-o-Coumaric acidME879093--6.602976132165.0543583
Keto-L-rhamnulose(None)-ME879309--6.4973694165.0756513
L-Methionine sulfoxide(None)-ME879324--6.221645319166.0529723
7-Methylguanine(None)7-MethylguanineME879168--5.451858818166.0720193
Phenylalanine(None)PhenylalanineME879392--5.793902961166.0859094
7-Methylguanine(13C_1)7-MethylguanineME879167--5.4441154167.0757596
Phenylalanine(13C_1)PhenylalanineME879391--5.8102433167.0892991
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMID...-ME879344--6.123213335167.0924864
(2E,4E,7E)-2,4,7-Decatrienoic acid*,*(2E,6E,8E)-2,...-ME879017--15.0207205167.1063969
(2E,6E,8E)-2,6,8-Decatrienoic acid(None)-ME879021--14.56228336167.1064957
Pyridoxal(None)PyridoxalME879406--6.010055788168.0651991
2-Hydroxycinnamic acid(13C_3)trans-o-Coumaric acidME879094--6.671590967168.0652071
(2E,6E,8E)-2,6,8-Decatrienoic acid(13C_1)-ME879020--14.601673168.1098152
Pyridoxal(13C_1)PyridoxalME879405--5.9793455169.0685587
trans-geranic acid(None)-ME879431--17.60021841169.1219599
Pyridoxine(None)PyridoxineME879407--6.328367941170.0808469
1-Methyl-L-histidine/3-Methyl-L-histidine*,*1-Meth...-ME879068--7.966536170.0918456
Isopropyl catechol(None)IsopropylcatecholME879308--13.281914170.1172839
trans-geranic acid(13C_1)-ME879430--17.60197170.1253788
Isopropyl catechol(13C_1)IsopropylcatecholME879306--13.276208171.1206229
Isopropyl catechol(13C_2)IsopropylcatecholME879307--13.270047172.1243623
Decanamide(None)DecanamideME879249--17.99147627172.1693254
4,7-Dioxooctanoic acid(None)4,7-Dioxo-octanoic acidME879139--14.623999173.0804787
Decanamide(13C_1)DecanamideME879248--17.990885173.1726081
4,7-Dioxooctanoic acid(13C_1)4,7-Dioxo-octanoic acidME879138--14.624173174.0836486
3-Indoleacetamide(None)1H-Indole-3-acetamideME879124--10.485939175.0863359
indole-3-acetamide(None)1H-Indole-3-acetamideME879300--4.142560583175.0863609
Arginine(None)ArginineME879203--8.680903533175.1186217
1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-p...-ME879047--17.861662175.1479402
3-Indoleacetamide(13C_1)1H-Indole-3-acetamideME879123--10.51136176.0900627
Arginine(13C_1)ArginineME879204--8.681060647176.1222663
Bethanidine(None)-ME879211--11.418047178.1334325
3-BHA(None)-ME879117--16.454817181.1220313
Tyrosine(None)TyrosineME879440--6.599358806182.0807754
Tyrosine(13C_1)TyrosineME879438--6.5960241183.0842785
7-Hydroxy-3a-methylhexahydro-1H-indene-1,4(2H)-dio...-ME879164--15.911867183.1011858
1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-p...-ME879046--17.86390013183.1742733
3-Phospho-hydroxypyruvate(None)-ME879131--22.14388843184.9852825
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate(13C_1...-ME879169--14.792244185.1364002
10-Undecenoic acid(None)10-Hendecenoic acidME879057--17.71756335185.1533314
3-Phospho-hydroxypyruvate(13C_2)-ME879130--22.174229186.9921969
indole-3-propionic acid(None)3-Indolepropionic acidME879302--5.998861188.0702824
5-guanidino-3-methyl-2-oxopentanoic acid(None)-ME879151--6.645194385188.1026749
N8-Acetylspermidine(None)N8-AcetylspermidineME879354--9.315761747188.1754775
indole-3-propionic acid(13C_1)3-Indolepropionic acidME879301--5.998861189.0737275
Aceglutamide(None)N-Acetylglutamic acidME879180--1.549557005189.0866384
N6-Acetyl-L-lysine(None)N6-AcetyllysineME879353--9.8161376189.1227932
N6,N6,N6-Trimethyl-L-lysine(None)N-6-TrimethyllysineME879352--7.870471267189.1594919
Tyrosine(13C_8)TyrosineME879439--6.663976314190.1074041
N8-Acetylspermidine(13C_2)N8-AcetylspermidineME879355--9.31749032190.1822132
(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3...-ME879030--5.6726171191.0844952
Aceglutamide(13C_2)N-Acetylglutamic acidME879177--1.540711055191.093407
5-guanidino-3-methyl-2-oxopentanoic acid(13C_3)-ME879150--6.6608269191.1128215
3,7-Dimethyl-1,2,3-octanetriol(None)-ME879109--17.419595191.1638446
Acetyl-L-methionine(None)N-AcetylmethionineME879191--4.485218271192.0686016
Aceglutamide(13C_3)N-Acetylglutamic acidME879179--1.546382282192.0970602
5-guanidino-3-methyl-2-oxopentanoic acid(13C_4)-ME879152--6.6561124192.1160103
3,7-Dimethyl-1,2,3-octanetriol(13C_1)-ME879108--17.419595192.1666138
Aceglutamide(13C_4)N-Acetylglutamic acidME879178--1.5359499193.0998434
5-guanidino-3-methyl-2-oxopentanoic acid(13C_5)-ME879153--6.664701933193.119457
fosfocreatinine(None)-ME879273--8.646647656194.0324497
Aceglutamide(13C_5)N-Acetylglutamic acidME879181--1.550565055194.1033655
MDMA(None)-ME879337--9.15969735194.1173086
5-guanidino-3-methyl-2-oxopentanoic acid(13C_6)-ME879149--6.6575142194.1239946
Temozolomide(None)-ME879426--11.645127195.0626506
Aceglutamide(13C_6)N-Acetylglutamic acidME879176--1.5337643195.1078586
PEG-4(None)-ME879389--2.073553025195.1223043
(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(None)-ME879019--17.17378927195.1376026
MDMA(13C_2)-ME879336--9.14264295196.1236221
PEG-4(13C_1)-ME879388--2.1521553196.1253848
(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(13C_1)-ME879018--17.17776196.1409508
(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(None)-ME879032--16.316979197.1168696
acetic acid geranyl ester(None)-ME879183--19.02492944197.1534613
D-(+)-Glucose(None)GlucoseME879246--6.6606133198.0969467
(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(13C_1)-ME879031--16.315115198.120592
acetic acid geranyl ester(13C_1)-ME879182--19.041011198.1568342
(6a-Methoxyoctahydro-2H-pentaleno[1,6-bc]furan-4-y...-ME879033--16.446541199.1325924
11-Nitro-1-undecene(None)-ME879059--16.6203416200.1641801
6,9-Dioxodecanoic acid(None)-ME879159--14.949642201.1118365
11-Nitro-1-undecene(13C_1)-ME879058--16.625212201.1677108
N,N-Dimethylarginine*,*N3,N4-Dimethyl-L-arginine(N...-ME879350--7.490060936203.1499354
Spermine(None)SpermineME879422--6.897019228203.2226838
3-Phospho-D-glyceric acid(None)3-Phosphoglyceric acidME879129--7.913811775204.0263967
Acetyl-L-carnitine(None)CAR 2:0ME879189--5.296443006204.1226138
Acetylcarnitine(None)CAR 2:0ME879184--13.265442204.1227467
Maraniol(None)-ME879334--20.14872944205.0856189
senkyunolide B(None)-ME879419--20.30652935205.0856264
Tryptophan(None)TryptophanME879437--5.998861205.0968045
Acetylcarnitine(13C_1)CAR 2:0ME879185--13.290351205.125992
Acetyl-L-carnitine(13C_1)CAR 2:0ME879188--5.289812664205.1261833
Maraniol(13C_1)-ME879335--20.13748811206.0889979
Tryptophan(13C_1)TryptophanME879436--6.0021186206.1004022
Acetyl-L-carnitine(13C_2)CAR 2:0ME879190--5.293433831206.1292719
Luciduline(None)LucidulineME879328--21.74368259208.1693525
kynurenine(None)KynurenineME879311--5.8566054209.0916942
(Triethoxymethoxy)ethane*,*Tripropylene glycol(Non...-ME879041--12.59439891210.1697036
epi-jasmonic acid(None)-ME879272--14.67331253211.1325636
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Trid...-ME879026--17.863613211.1690579
(Triethoxymethoxy)ethane*,*Tripropylene glycol(13C...-ME879040--12.58916211.1730898
epi-jasmonic acid(13C_1)-ME879271--14.668411212.1360529
Elaeokanine C(None)Elaeokanine CME879269--16.62061706212.1640924
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Trid...-ME879024--17.873751212.1729346
Traumatin(None)TraumatinME879433--17.16990212213.1480719
Elaeokanine C(13C_1)Elaeokanine CME879268--16.615995213.167861
epi-jasmonic acid(13C_3)-ME879270--14.695774214.14292
Traumatin(13C_1)TraumatinME879432--17.18577657214.1515971
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Trid...-ME879025--17.914299214.1798713
Valylproline(None)Val-ProME879455--13.41863863215.1385899
Valylproline(13C_1)Val-ProME879454--13.369546216.1418905
N-Nonanoylglycine(None)NA-Gly 9:0ME879368--15.972921216.1589081
Traumatin(13C_3)TraumatinME879434--17.18566389216.1590001
Methyl undec-10-enoate(None)-ME879341--18.26338838216.1954482
Diethyl (2-oxopropyl)malonate(None)-ME879255--14.631244217.1066131
kynurenine(13C_8)KynurenineME879310--5.79688488217.1179189
N-Nonanoylglycine(13C_1)NA-Gly 9:0ME879367--15.9725915217.1624726
Diethyl (2-oxopropyl)malonate(13C_1)-ME879253--14.6184788218.1100429
Propionylcarnitine(None)CAR 3:0ME879400--4.324813218.1381896
ALA-GLU(None)Ala-GluME879197--2.70778365219.09742
Nootkatone(None)-ME879373--17.247573219.1740013
Diethyl (2-oxopropyl)malonate(13C_3)-ME879254--14.628887220.1163178
Pantothenate(None)Pantothenic acidME879387--4.806783220.1174218
15-Crown-5(None)-ME879063--14.79446638221.1379089
Propionylcarnitine(13C_3)CAR 3:0ME879401--4.335320511221.1480967
Cystathionine(None)CystathionineME879237--7.910789593223.0743915
Gly-Phe(None)Gly-PheME879284--6.1434435223.1078143
Gly-Phe(13C_1)Gly-PheME879283--6.1460571224.111932
ALA-GLU(13C_5)Ala-GluME879196--2.67956525224.1143365
1,3-Dicyclohexylurea(None)1,3-DicyclohexylureaME879045--18.13880156225.1958428
Cystathionine(13C_3)CystathionineME879236--7.85141655226.0837271
4-Isopropyl-3-methyleneoctahydro-2H-cyclohepta[b]f...-ME879143--21.73477173226.1797803
1,3-Dicyclohexylurea(13C_1)1,3-DicyclohexylureaME879044--18.1803147226.199108
Carnosine(None)CarnosineME879219--8.5866702227.1138043
nylon cyclic dimer(None)-ME879378--11.640412227.1749452
Crotetamide*,*Cyclo(leucylleucine)(None)-ME879235--11.20594227.1750096
Leu-pro(None)Leu-ProME879315--5.6009427229.1544452
Nootkatone(13C_11)-ME879372--17.311221230.2104748
Valyl-4-hydroxyproline(None)-ME879451--6.4254189231.1334274
Leu-Val(None)Leu-ValME879316--5.60315959231.1697804
2,6-DIPHENYLPYRIDINE(None)-ME879084--18.58038447232.1115556
Valyl-4-hydroxyproline(13C_1)-ME879449--6.4310043232.1372034
N-(tert-Butoxycarbonyl)-L-leucine(None)-ME879347--10.3853722232.1539432
Hexyl (3S)-3-hydroxy-5-methoxypentanoate(None)-ME879293--16.79336217233.1741908
Valyl-4-hydroxyproline(13C_3)-ME879450--6.4357188234.1435856
N-(tert-Butoxycarbonyl)-L-leucine(13C_2)-ME879348--10.38531493234.1606045
Hypusine(None)HypusineME879297--9.837347057234.1806755
Butopyronoxyl(13C_8)-ME879215--15.41946256235.1536251
N-(tert-Butoxycarbonyl)-L-leucine(13C_3)-ME879346--10.397551235.1639599
Hypusine(13C_1)HypusineME879296--9.81521425235.1839443
Valyl-4-hydroxyproline(13C_5)-ME879452--6.4423761236.1501523
N-(tert-Butoxycarbonyl)-L-leucine(13C_4)-ME879349--10.387955236.1673219
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME879175--17.6083234239.1273565
1-[(3a'R,6'S,6a'S)-4',4'-Dimethylhexahydro-2'H-spi...-ME879049--17.80948587239.163755
4-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl...-ME879140--17.43448914239.1637691
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME879173--17.62806582240.1309815
Cystine(None)CystineME879241--7.8950282241.0308926
Valyl-4-hydroxyproline(13C_10)-ME879453--6.4423761241.1671329
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobut...-ME879014--18.49997473241.1797332
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME879171--17.632845242.1372782
1-[(3a'R,6'S,6a'S)-4',4'-Dimethylhexahydro-2'H-spi...-ME879050--17.73136894242.1742768
(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(...-ME879023--18.37491242.2110025
N-Propyldodecanamide(None)-ME879374--20.83702386242.2474454
Lumichrome(None)LumichromeME879329--15.34429365243.0869448
ieodomycin A(None)-ME879298--2.1097223243.157957
(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(...-ME879022--18.372333243.2144919
C (Cytidine)(None)-ME879216--1.639462065244.0919548
Cytidine(None)CytidineME879243--6.675883913244.0923623
Butopyronoxyl(None)-ME879214--15.3875538244.1537529
N-Undecanoylglycine(None)NA-Gly 11:0ME879377--17.14750494244.1901164
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME879172--17.61265245.1491078
N-Undecanoylglycine(13C_1)NA-Gly 11:0ME879376--17.150873245.1935914
N-{4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyr...-ME879351--5.5820843246.1225963
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic ac...9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acidME879174--17.630122246.152348
N-Boc-L-leucine Methyl Ester(None)-ME879359--2.3952755246.1694476
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoat...-ME879027--12.0543328246.1694988
Val-lys(None)Val-LysME879448--7.952178994246.180922
Cystine(13C_6)CystineME879240--7.8805559247.0514771
Butenylcarnitine(None)CAR 4:1ME879213--14.398668247.1655279
N-Boc-L-leucine Methyl Ester(13C_1)-ME879358--2.4092298247.1731859
Val-lys(13C_1)Val-LysME879447--7.9430757247.1845564
Cytidine(13C_5)CytidineME879242--6.724550122249.1094996
3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic aci...-ME879115--14.55580279249.1691973
7-Methyl-2,6,9,12-tetraoxahexadecane(None)-ME879166--18.2525692249.2056009
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobut...-ME879013--18.45430631249.2058274
3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic aci...-ME879114--14.574669250.173552
7-Methyl-2,6,9,12-tetraoxahexadecane(13C_1)-ME879165--18.2713784250.2096215
Deoxyadenosine(None)DeoxyadenosineME879252--4.9477279252.108662
Deoxyadenosine(13C_1)DeoxyadenosineME879250--4.9493499253.1129914
Deoxyadenosine(13C_3)DeoxyadenosineME879251--4.934239364255.1201253
Methyl (11E)-7-oxo-11-tetradecenoate(None)-ME879340--18.68382061255.1950374
Palmitoleate(None)Palmitoleic acidME879386--19.97317507255.2312658
Palmitoleate(13C_1)Palmitoleic acidME879385--19.95259144256.2354551
Hexadecanamide(None)PalmitamideME879290--21.35262083256.2631326
Glycerophosphocholine(None)sn-Glycero-3-phosphocholineME879280--6.969788823258.1095046
2-Hexenoylcarnitine(None)CAR 6:1ME879091--16.81604835258.1694034
2-Hexenoylcarnitine(13C_1)CAR 6:1ME879090--16.781066259.172949
Hexanoylcarnitine(None)CAR 6:0ME879292--14.12620554260.1849139
3-Oxotetradecanoic acid(None)3-Oxotetradecanoic acidME879128--18.482063260.2213184
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylam...-ME879120--5.471808262.1643791
Hexanoylcarnitine(13C_2)CAR 6:0ME879291--14.117125262.1916177
Diethyl N-acetylglutamate(None)-ME879256--14.726564263.1604143
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylam...-ME879119--5.449222263.1675125
Thiamine(None)ThiamineME879427--6.835495469265.1112887
(6Z,9S,10E,12Z)-9-Hydroxy-6,10,12-hexadecatrienoic...-ME879034--18.39381841267.1944735
Adenosine(None)AdenosineME879195--5.299684804268.103276
(+)-Allopumiliotoxin 267A(None)-ME879007--18.92813094268.2261861
Inosine(None)InosineME879304--5.730009822269.0876732
(6Z,9S,10E,12Z)-9-Hydroxy-6,10,12-hexadecatrienoic...-ME879035--18.444556270.2058297
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine(N...-ME879415--9.574282725271.0743703
Inosine(13C_2)InosineME879303--5.71681975271.0942284
3-oxopalmitic acid(None)3-Ketopalmitic acidME879127--19.83351781271.2262181
L-Saccharopine(None)SaccharopineME879326--7.707832164277.139942
Mono(2-ethylhexyl) phthalate (MEHP)(None)Monoethylhexyl phthalic acidME879343--20.31326679279.1584524
phe-asn(None)Phe-AsnME879390--9.8547992280.1286404
Linoleamide(None)LinoleamideME879323--6.66439908280.2628556
Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine...-ME879199--6.411275282.119329
L-Saccharopine(13C_5)SaccharopineME879327--7.744336146282.1555144
(9Z)-9-Octadecenamide(None)OleamideME879036--6.66130648282.2785918
Oleate(None)Oleic acidME879381--20.62578788283.2625675
Guanosine(None)GuanosineME879286--6.181868869284.0983403
Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine...-ME879198--6.3639078284.127073
Oleate(13C_1)Oleic acidME879380--20.616329284.2662538
Oleate(13C_3)Oleic acidME879382--20.60271947286.2735629
Sphinganine (d17:0)(None)-ME879423--18.12407344288.2888387
(9Z,12Z)-N-Hydroxy-9,12-octadecadienamide(None)-ME879037--6.668855044296.257647
13S-hydroxyoctadecadienoic acid(None)13S-HODEME879062--19.78413269297.2416931
5'-S-Methyl-5'-thioadenosine(None)5'-MethylthioadenosineME879158--10.85804067298.0960318
13S-hydroxyoctadecadienoic acid(13C_1)13S-HODEME879060--19.80472488298.2451509
5'-S-Methyl-5'-thioadenosine(13C_1)5'-MethylthioadenosineME879157--10.91045299.1009719
3-Dehydrosphinganine(None)3-KetosphinganineME879118--18.87356994300.2887295
D-Sphingosine(None)SphingosineME879267--21.00579773300.2890285
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio...-ME879111--19.29084833302.2317952
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio...-ME879110--19.26845855303.2346365
Reduced glutathione(None)GlutathioneME879411--7.148544575308.090215
Glycerol 5-hydroxydodecanoate(None)-ME879279--17.72993829308.242274
13S-hydroxyoctadecadienoic acid(13C_11)13S-HODEME879061--19.7994195308.2787596
Reduced glutathione(13C_1)GlutathioneME879408--7.199563309.0929055
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxa...-ME879163--16.02481144309.2263278
3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)hep...-ME879103--16.7512865310.2215991
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxa...-ME879162--16.172107310.2305208
Reduced glutathione(13C_3)GlutathioneME879409--7.1431239311.1009567
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*...-ME879137--19.84728719311.1635034
3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)hep...-ME879102--16.752779311.2248152
Reduced glutathione(13C_4)GlutathioneME879410--7.1431239312.1033193
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*...-ME879136--19.838718312.1664009
Reduced glutathione(13C_5)GlutathioneME879412--7.1431239313.1070249
(10E,12E)-9,14-Dihydroxy-10,12-octadecadienoic aci...-ME879012--18.9766015313.2364894
(+)-Prosopinine(None)ProsopinineME879011--20.551505314.2679534
(+)-Prosopinine(13C_1)ProsopinineME879008--20.55622315.2711089
Chloroquine(None)-ME879222--6.2737781320.1877014
ascr#3(None)-ME879205--18.13562320.2058531
Chloroquine(13C_1)-ME879221--6.2737781321.1910197
(+)-Prosopinine(13C_8)ProsopinineME879009--20.5860222322.2942122
CMP*,*5-CMP(None)-ME879230--1.576744241324.0581543
Chloroquine(13C_4)-ME879220--6.2141618324.2009413
9,10-DiHODE(13C_11)9,10-DiHODEME879170--19.02815927324.2736008
CMP*,*5-CMP(13C_1)-ME879229--1.5958122325.0615086
benalaxyl(None)BenalaxylME879207--14.619285326.1744345
CMP*,*5-CMP(13C_3)-ME879228--1.5527826327.0677229
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl a...-ME879200--21.94632873332.294403
(+)-Prosopinine(13C_18)ProsopinineME879010--20.55148289332.3300561
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl a...-ME879201--21.95345064333.298055
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl a...-ME879202--21.98573731336.3096092
N-(11Z,14Z)-eicosadienoylethanolamine(None)Eicosadienoyl-EAME879345--21.07198818352.3207016
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,...-ME879369--20.66623054370.2941377
Riboflavin(None)RiboflavinME879414--5.075564267377.1465731
Tributyl citrate(None)-ME879435--20.22982378.2478364
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,...-ME879371--20.652538378.320586
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,...-ME879370--20.6381379.3236924
Riboflavin(13C_6)RiboflavinME879413--5.0600969383.1675851
S-Adenosylmethionine(None)S-AdenosylmethionineME879418--7.799232012399.1434966
S-Adenosylmethionine(13C_1)S-AdenosylmethionineME879417--7.7325018400.146098
S-Adenosylmethionine(13C_2)S-AdenosylmethionineME879416--7.8641105401.1515693
3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammoni...-ME879112--21.28926358402.3206646
3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammoni...-ME879113--21.2824135403.3232679
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(tri...-ME879029--20.65471324414.3207346
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(tri...-ME879028--20.66043376415.3233149
5-ADP(None)-ME879145--1.587543184428.0354492
5-GDP*,*GDP(None)-ME879148--8.2429556444.0305259
5-GDP*,*GDP(13C_1)-ME879147--8.2576098445.0329888
Diisodecyl phthalate(None)Diisodecyl phthalateME879261--12.53181953447.3459243
Diisodecyl phthalate(13C_3)Diisodecyl phthalateME879260--12.52974450.3568776
O-(17-carboxyheptadecanoyl)carnitine(None)-ME879379--20.66094757458.3477331
1-[(1Z)-octadec-1-enyl]-sn-glycero-3-phosphoethano...-ME879048--4.97086255466.3281578
1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hyd...-ME879070--5.0524481480.3082045
1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hyd...-ME879069--5.0553825481.3116961
1-Stearoyl-2-hydroxy-sn-glycero-3-PE(None)LPE 18:0/0:0ME879079--5.0406607482.3233695
1-Stearoyl-2-hydroxy-sn-glycero-3-PE(13C_1)LPE 18:0/0:0ME879078--5.046863483.3266538
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine(...LPC 16:1(9Z)/0:0ME879051--19.08585867494.3244493
Lysolecithin(None)-ME879333--4.8689346496.3392466
Lysolecithin(13C_1)-ME879332--4.8634682497.3426419
Lysolecithin(13C_2)-ME879331--4.8689346498.3450797
1-arachidonoyl-sn-glycero-3-phosphoethanolamine(No...LPE 20:4/0:0ME879067--19.32692744502.29252
Guanosine triphosphate(None)GTPME879289--1.591028277523.9964143
Platelet-activating factor(None)-ME879394--4.8430036524.3702876
Platelet-activating factor(13C_1)-ME879393--4.8430036525.3732259
Guanosine triphosphate(13C_4)GTPME879287--1.6222149528.0105757
Guanosine triphosphate(13C_5)GTPME879288--1.593067925529.0140395
UDP-N-acetyl-alpha-D-glucosamine(None)UDP-N-acetylglucosamineME879443--7.684759073608.0882914
UDP-N-acetyl-alpha-D-glucosamine(13C_1)UDP-N-acetylglucosamineME879442--7.682599025609.0911724
Urea(None)UreaME879444--4.78730430561.03963424
UDP-N-acetyl-alpha-D-glucosamine(13C_3)UDP-N-acetylglucosamineME879441--7.6675225611.0958593
Nicotinamide adenine dinucleotide (NAD)(None)NADME879362--7.3416778664.1144339
Nicotinamide adenine dinucleotide (NAD)(13C_1)NADME879361--7.3407096665.1169633
1-pyrroline(None)1-PyrrolineME879075--6.42788422570.06501103
1-pyrroline(13C_1)1-PyrrolineME879073--6.426332871.06840161
Adenophostin B(None)-ME879194--6.54848938712.0656041
1-pyrroline(13C_2)1-PyrrolineME879076--6.4318618272.07171497
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(Non...PC 16:1/16:1ME879043--4.6164152730.534568
1-pyrroline(13C_3)1-PyrrolineME879074--6.439047573.07502168
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(13C...PC 16:1/16:1ME879042--4.6272745731.5379041
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME879053--4.6211298732.5503237
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME879055--4.6164152733.5542008
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME879056--4.6211298734.561053
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME879052--4.6211298735.5651215
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3...PC 14:0_18:1ME879054--4.631519736.569114
1-pyrroline(13C_4)1-PyrrolineME879077--6.4410530974.0783641
Diethylamine(None)DiethylamineME879257--1.534313474.09625258
Glycine(None)GlycineME879282--7.16947034476.03914898
Glycine(13C_1)GlycineME879281--7.128980277.04240515
Dimethyl sulfoxide(None)Dimethyl sulfoxideME879263--2.1354861279.02102045
Dimethyl sulfoxide(13C_1)Dimethyl sulfoxideME879262--2.14382153380.02437454
2-Aminoprop-2-enoate(None)-ME879088--7.41921224788.0391328
2-Aminoprop-2-enoate(13C_1)-ME879086--7.44857911789.04246585
Putrescine(None)PutrescineME879403--10.6961312389.10708674
2-Aminoprop-2-enoate(13C_2)-ME879087--7.44025835790.045878
Putrescine(13C_1)PutrescineME879404--10.6918760790.11048899
2-Aminoprop-2-enoate(13C_3)-ME879089--7.45792766991.04915382
Putrescine(13C_4)PutrescineME879402--10.6771133893.1205226
3-Hydroxypyridine(None)3-HydroxypyridineME879122--5.20072399596.04415363


Analysis: HILIC NEGATIVE ION MODE (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-Ketobutyric acid(None)3-Methyl pyruvic acidME879631--1.672186939101.0243308
2-Ketobutyric acid(13C_1)3-Methyl pyruvic acidME879632--1.6726466102.027749
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyri...-ME879655--7.264352102.0559427
Malonic acid(None)Malonic acidME879588--5.125237041103.0036016
2-Ketobutyric acid(13C_2)3-Methyl pyruvic acidME879633--1.631948103.0309977
(R)-2-Hydroxybutyric acid*,*3-Hydroxybutyric acid(...-ME879651--4.31529344103.0399217
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyri...-ME879656--7.2750902104.0628166
DL-Glyceric acid(None)Glyceric acidME879593--1.433871047105.0192442
2-Ketobutyric acid(13C_4)3-Methyl pyruvic acidME879634--1.66904567105.0377576
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyri...-ME879657--7.2653063105.0659749
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyri...-ME879658--7.2653063106.0692715
Trifluoroacetic acid(None)Trifluoroacetic acidME879580--6.997310315112.985706
Trifluoroacetic acid(13C_1)Trifluoroacetic acidME879581--6.99296768113.9887936
L-Proline(None)ProlineME879718--6.407806411114.0559755
Maleic acid(None)Maleic acidME879617--2.6429668115.0036331
Fumaric acid(None)Fumaric acidME879618--1.52708244115.0036721
Methyl acetoacetate*,*Levulinic acid(None)-ME879707--4.751076267115.0400823
Hexanoic acid(None)Caproic acidME879745--13.49117554115.0764164
Maleic acid(13C_1)Maleic acidME879619--2.5798002116.006898
Fumaric acid(13C_1)Fumaric acidME879620--1.537382712116.006998
Methyl acetoacetate*,*Levulinic acid(13C_1)-ME879708--4.7357035116.0433555
Valine(None)ValineME879661--1.667642544116.0717171
Hexanoic acid(13C_1)Caproic acidME879746--13.4527116.0797568
Maleic acid(13C_2)Maleic acidME879622--2.6506615117.0106222
Fumaric acid(13C_2)Fumaric acidME879621--1.539718717117.0107072
Succinate(None)Succinic acidME879635--4.8938705117.0194526
Fumaric acid(13C_3)Fumaric acidME879623--1.532411113118.0135967
Maleic acid(13C_3)Maleic acidME879624--2.577424462118.0136745
Succinate(13C_1)Succinic acidME879636--4.896525686118.022695
Threonine(None)ThreonineME879659--6.916641572118.0506746
Maleic acid(13C_4)Maleic acidME879626--2.595627813119.0170021
Fumaric acid(13C_4)Fumaric acidME879625--1.54416381119.017009
Succinate(13C_2)Succinic acidME879637--4.8938705119.0261619
L-Proline(13C_5)ProlineME879719--6.4369468119.0727806
Succinate(13C_3)Succinic acidME879638--4.8938705120.029487
4-Hydroxybenzaldehyde(None)4-HydroxybenzaldehydeME879820--11.99691982121.0295283
Succinate(13C_4)Succinic acidME879639--4.8956436121.0327673
4-Hydroxybenzaldehyde(13C_1)4-HydroxybenzaldehydeME879821--11.978756122.0329093
Taurine(None)TaurineME879583--6.88120877124.0073273
Taurine(13C_1)TaurineME879584--6.9110874125.0109291
4-Oxoproline(None)4-Oxo-prolineME879685--1.107720047128.0353534
L-Pyroglutamic acid(None)Pyroglutamic acidME879686--5.041449753128.035381
Itaconic acid(None)Itaconic acidME879670--5.435964532129.0193461
L-Pyroglutamic acid(13C_1)Pyroglutamic acidME879688--5.077831129.0385197
4-Oxoproline(13C_1)4-Oxo-prolineME879687--1.1088866129.0385947
4-Methyl-2-oxovaleric acid(None)KetoleucineME879730--11.21051433129.0556095
6-Oxohexanoic acid(None)-ME879732--4.507646633129.055738
(Hydroxyethyl)methacrylate*,*6-Oxohexanoic acid*,*...-ME879731--11.897261129.0557392
Itaconic acid(13C_1)Itaconic acidME879671--5.423445767130.0226313
L-Pyroglutamic acid(13C_2)Pyroglutamic acidME879690--5.042957130.0417891
4-Oxoproline(13C_2)4-Oxo-prolineME879689--1.106014613130.0421226
Aminolevulinic acid(None)Aminolevulinic acidME879720--6.66081905130.0509299
trans-4-Hydroxy-L-Proline(None)trans-4-HydroxyprolineME879721--5.953892216130.0509431
N-Acetylalanine(None)N-AcetylalanineME879722--4.726133764130.050987
4-Methyl-2-oxovaleric acid(13C_1)KetoleucineME879733--11.289406130.0590366
6-Oxohexanoic acid(13C_1)-ME879734--4.5212167130.0591511
Itaconic acid(13C_2)Itaconic acidME879672--5.432512305131.026143
Glutaric acid(None)Glutaric acidME879709--9.49911961131.0348983
L-Pyroglutamic acid(13C_3)Pyroglutamic acidME879691--5.047732344131.0452641
4-Oxoproline(13C_3)4-Oxo-prolineME879692--1.107395764131.045494
N-Acetylalanine(13C_1)N-AcetylalanineME879723--4.7273183131.054373
6-Hydroxycaproic acid(None)6-Hydroxycaproic acidME879747--13.15988676131.0713241
Timonacic(None)-ME879645--6.148585244132.0124787
Itaconic acid(13C_3)Itaconic acidME879673--5.4156873132.0296672
Aspartic acid(None)Aspartic acidME879646--7.4222925132.0303457
Glutaric acid(13C_1)Glutaric acidME879710--9.4887374132.0384977
4-Oxoproline(13C_4)4-Oxo-prolineME879694--1.108377756132.0486394
L-Pyroglutamic acid(13C_4)Pyroglutamic acidME879693--5.04246582132.048766
N-Acetylalanine(13C_2)N-AcetylalanineME879724--4.7223549132.0577326
Malate(None)Malic acidME879640--1.523125519133.0144459
Itaconic acid(13C_4)Itaconic acidME879674--5.43653242133.0327686
Aspartic acid(13C_1)Aspartic acidME879647--7.4266757133.0333224
Glutaric acid(13C_2)Glutaric acidME879711--9.5498957133.0415966
L-Pyroglutamic acid(13C_5)Pyroglutamic acidME879696--5.041182363133.0520181
4-Oxoproline(13C_5)4-Oxo-prolineME879695--1.114218179133.0522219
Malate(13C_1)Malic acidME879641--1.543798269134.0174638
Aspartic acid(13C_2)Aspartic acidME879648--7.4246488134.0368644
Malate(13C_2)Malic acidME879642--1.545394326135.0207688
L-Threonic acid(None)Threonic acidME879652--1.115030927135.02995
Aspartic acid(13C_3)Aspartic acidME879649--7.4222925135.0401661
Malate(13C_3)Malic acidME879643--1.52802546136.0242312
L-Threonic acid(13C_1)Threonic acidME879653--1.09797136.033149
Aspartic acid(13C_4)Aspartic acidME879650--7.427013563136.0435242
Salicylic acid(None)Salicylic acidME879822--15.59389789137.0243922
Malate(13C_4)Malic acidME879644--1.52784456137.0270124
3-Hydroxypicolinic acid(None)-ME879763--15.74394584138.0196935
Salicylic acid(13C_1)Salicylic acidME879823--15.677977138.0276477
3-Hydroxypicolinic acid(13C_1)-ME879764--15.7187752139.0231076
2-Aminothiazole-4-carboxylic acid(None)-ME879616--4.190096118142.9925349
Indole-3-aldehyde(None)1H-Indole-3-carboxaldehydeME879889--15.11472469144.045569
alpha-Ketoglutarate(None)2-Oxoglutaric acidME879675--6.57743497145.0142105
alpha-ketoglutarate(None)2-Oxoglutaric acidME879676--1.671033126145.0142855
Adipic acid(None)Adipic acidME879735--11.69328952145.0506789
3-Hydroxyheptanoic acid(None)-ME879809--15.64274018145.0870159
alpha-ketoglutarate(13C_1)2-Oxoglutaric acidME879677--1.641377146.0175569
O-Acetylserine(None)O-AcetylserineME879728--5.707830329146.0459821
Adipic acid(13C_1)Adipic acidME879736--11.663536146.0540013
3-Hydroxyheptanoic acid(13C_1)-ME879810--15.60077013146.0903431
alpha-ketoglutarate(13C_2)2-Oxoglutaric acidME879678--1.661020125147.0209439
2-Hydroxy glutaric acid(None)2-Hydroxyglutaric acidME879712--5.731729778147.0298797
O-Acetylserine(13C_1)O-AcetylserineME879729--5.7320715147.0486389
alpha-ketoglutarate(13C_3)2-Oxoglutaric acidME879680--1.6422562148.0241213
alpha-Ketoglutarate(13C_3)2-Oxoglutaric acidME879679--6.560351714148.0242408
2-Hydroxy glutaric acid(13C_1)2-Hydroxyglutaric acidME879713--5.73794305148.0332055
alpha-ketoglutarate(13C_4)2-Oxoglutaric acidME879681--1.6343537149.0275941
alpha-Ketoglutarate(13C_4)2-Oxoglutaric acidME879682--6.5531732149.0279311
alpha-ketoglutarate(13C_5)2-Oxoglutaric acidME879683--1.67443335150.0309121
alpha-Ketoglutarate(13C_5)2-Oxoglutaric acidME879684--6.62828696150.0309938
2-Hydroxy glutaric acid(13C_3)2-Hydroxyglutaric acidME879714--5.72452731150.0398369
Xanthine(None)XanthineME879669--5.2510372151.026183
2-Hydroxy glutaric acid(13C_4)2-Hydroxyglutaric acidME879715--5.7327959151.0434432
3-Hydroxyanthranilic acid(None)3-Hydroxyanthranilic acidME879824--17.14148647152.0353148
2-Hydroxy glutaric acid(13C_5)2-Hydroxyglutaric acidME879716--5.7064262152.0465581
[(Methylsulfonyl)oxy]acetic acid(None)-ME879594--1.379690041152.9862369
glycerol 1,2-cyclic phosphate(None)-ME879599--6.6598285152.9957441
3-Hydroxyanthranilic acid(13C_1)3-Hydroxyanthranilic acidME879825--17.10474675153.0388052
glycerol 1,2-cyclic phosphate(13C_1)-ME879600--6.6556511153.999185
4-nitrocatechol(None)4-NitrocatecholME879765--13.80576613154.0145236
Histidine(None)HistidineME879791--8.692412154.0622058
Orotic acid(None)Orotic acidME879664--5.7516715155.0098971
Orotic acid(13C_1)Orotic acidME879665--5.7542727156.0133076
Orotic acid(13C_2)Orotic acidME879666--5.7498921157.0159929
Orotic acid(13C_3)Orotic acidME879667--5.7441427158.0197277
2-(2-oxomorpholino)acetic acid(None)-ME879787--1.31906619158.0458649
Orotic acid(13C_4)Orotic acidME879668--5.7441427159.023159
3-Methyladipic acid(None)3-Methyladipic acidME879804--12.15024577159.0663165
3-Hydroxyoctanoic acid*,*Methyl 3-hydroxyheptanoat...-ME879838--16.26609511159.1026421
L-alpha-Aminoadipic acid(None)-ME879743--1.303985294160.0616598
3-Hydroxyoctanoic acid*,*Methyl 3-hydroxyheptanoat...-ME879839--16.250005160.1060379
3-Hydroxy-3-methylglutaric acid(None)3-Hydroxymethylglutaric acidME879738--5.008149081161.0455714
Diethylpyrocarbonate(None)-ME879737--7.19765127161.0457993
L-alpha-Aminoadipic acid(13C_1)-ME879744--1.3522749161.0649858
N-Acetyl-L-cysteine(None)N-AcetylcysteineME879725--4.730769913162.0233693
3-Hydroxy-3-methylglutaric acid(13C_1)3-Hydroxymethylglutaric acidME879739--4.9850015162.048879
N-Acetyl-L-cysteine(13C_1)N-AcetylcysteineME879726--4.730842022163.0265056
3-Hydroxy-3-methylglutaric acid(13C_2)3-Hydroxymethylglutaric acidME879740--5.016815706163.0522432
N-Acetyl-L-cysteine(13C_2)N-AcetylcysteineME879727--4.732079164.0293732
3-Methyl-4H-furo[3,2-c]pyran-4,6(7H)-dione(None)-ME879843--7.7955028165.0191646
Phthalic acid(None)Phthalic acidME879844--6.693780756165.0192467
Terephthalic acid(None)Terephthalic acidME879845--12.21397343165.0192868
3-Hydroxy-3-methylglutaric acid(13C_4)3-Hydroxymethylglutaric acidME879741--5.0032075165.058983
Quinolinic Acid(None)Quinolinic acidME879816--15.7924974166.0145377
Terephthalic acid(13C_1)Terephthalic acidME879846--12.240632166.0222221
phosphoenolpyruvate (PEP)(None)Phosphoenolpyruvic acidME879589--7.691598625166.9747522
Methyl [(methylsulfonyl)oxy]acetate(None)-ME879654--5.752370742167.0020746
Quinolinic Acid(13C_1)Quinolinic acidME879817--15.765807167.0180833
P-DMEA(None)N,N-Dimethylethanolamine phosphateME879614--7.3400274168.0429114
Dihydroxyacetone Phosphate (DHAP)*,*DL-Glyceraldeh...-ME879602--1.206834109168.9905634
D-Glyceraldehyde3-Phosphate(GADP)(None)-ME879601--7.455881663168.9913822
DL-alpha-Glycerol phosphate(None)-ME879608--7.3501916171.0062975
9-Oxononanoic acid(None)9-Oxo-nonanoic acidME879878--15.59027368171.1026226
2,4-Dichloro-5-pyrimidinecarbonitrile(None)-ME879663--4.61820575171.9469841
1-Benzothiophen-3-ylacetonitrile(None)-ME879483--7.2566123172.022719
9-Oxononanoic acid(13C_1)9-Oxo-nonanoic acidME879879--15.61683788172.1059638
Mesyl anhydride(None)-ME879582--7.266843421172.9577844
cis-Aconitate(None)cis-Aconitic acidME879767--5.433334214173.009153
1-Benzothiophen-3-ylacetonitrile(13C_1)-ME879484--7.2629501173.0265386
3-Methyl-4H-furo[3,2-c]pyran-4,6(7H)-dione(13C_8)-ME879848--7.8002195173.0454642
Phthalic acid(13C_8)Phthalic acidME879847--6.6513131173.0455818
Suberic acid(None)Suberic acidME879835--13.85777641173.0818935
3-Hydroxy-3-propylhexanoic acid(None)-ME879886--17.17695747173.1183043
cis-Aconitate(13C_1)cis-Aconitic acidME879768--5.435894789174.012478
N-Acetylaspartic acid(None)N-Acetylaspartic acidME879788--6.661914067174.0408145
Suberic acid(13C_1)Suberic acidME879836--13.8413638174.0852646
Citrulline(None)CitrullineME879753--1.14463666174.0884266
3-Hydroxy-3-propylhexanoic acid(13C_1)-ME879887--17.233878174.1215842
cis-Aconitate(13C_2)cis-Aconitic acidME879769--5.438862188175.0157757
Glucuronolactone*,*Vitamin C(None)-ME879773--5.224999288175.0247851
Ureidosuccinic acid(None)N-Carbamoylaspartic acidME879702--1.506886618175.0360642
cis-Aconitate(13C_3)cis-Aconitic acidME879770--5.427172078176.019231
Glucuronolactone*,*Vitamin C(13C_1)-ME879774--5.2679768176.0283011
fMet(None)N-FormylmethionineME879742--10.5002516176.0388927
Ureidosuccinic acid(13C_1)N-Carbamoylaspartic acidME879703--1.4967523176.039423
Pyrophosphoric Acid(None)PyrophosphateME879893--7.7429616176.9358793
cis-Aconitate(13C_4)cis-Aconitic acidME879771--5.436172405177.0223842
N-Acetylaspartic acid(13C_3)N-Acetylaspartic acidME879789--6.6544684177.0504035
cis-Aconitate(13C_5)cis-Aconitic acidME879772--5.440027454178.0259158
Ureidosuccinic acid(13C_3)N-Carbamoylaspartic acidME879704--1.4967937178.0458735
N-Acetylaspartic acid(13C_4)N-Acetylaspartic acidME879790--6.6582558178.0540046
4-Hydroxyphenylpyruvic acid(None)4-Hydroxyphenylpyruvic acidME879890--16.07343718179.0350023
4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic...-ME879891--14.07724815179.0350245
Ureidosuccinic acid(13C_4)N-Carbamoylaspartic acidME879705--1.51148365179.0493009
Glucose(None)GlucoseME879749--6.795258927179.0560172
D-(-)-Fructose*,*Hexose(None)-ME879750--7.194700975179.0560469
Fructose(None)FructoseME879748--6.66957052179.0560541
Ureidosuccinic acid(13C_5)N-Carbamoylaspartic acidME879706--1.4951415180.053194
D-(-)-Fructose*,*Hexose(13C_1)-ME879751--7.1851871180.0595525
DL-p-Hydroxyphenyllactic acid(None)Hydroxyphenyllactic acidME879859--10.93365968181.0505163
Sorbitol(None)SorbitolME879760--6.5147026181.0716688
5-Hydroxy-2-nitrobenzoic acid(None)-ME879818--14.82651827182.0095547
4-Pyridoxic acid*,*5-pyridoxic acid(None)-ME879858--15.39110943182.0459113
2,4-Dinitrophenol(None)2,4-DinitrophenolME879762--16.783395183.0046191
2-(Hydroxymethyl)-5-methoxy-4-methyl-1,3-benzenedi...-ME879865--13.81836932183.0661934
2-(Hydroxymethyl)-5-methoxy-4-methyl-1,3-benzenedi...-ME879866--13.790291184.0695633
2-Phosphoglycerate (2PG)(None)-ME879604--7.767571422184.985495
3-phosphoglycerate (3PG)(None)-ME879603--7.869474762184.9855045
cis-2-Carboxycyclohexyl-acetic acid(None)cis-2-Carboxycyclohexyl-acetic acidME879872--13.29035367185.081913
3-phosphoglycerate (3PG)(13C_1)-ME879605--7.9870708185.9889358
8-Amino-7-oxononanoic acid(None)8-Amino-7-oxononanoic acidME879882--13.30646987186.1135139
Azelaic acid(None)Azelaic acidME879880--15.46357496187.0975351
8-Amino-7-oxononanoic acid(13C_1)8-Amino-7-oxononanoic acidME879883--13.266417187.1168489
2-Phosphoglycerate (2PG)(13C_3)-ME879607--7.769311091187.9956309
3-phosphoglycerate (3PG)(13C_3)-ME879606--7.864145575187.9956665
N-Acetyl-L-glutamic acid(None)N-Acetyl-mannosamineME879792--5.69918772188.05649
Azelaic acid(13C_1)Azelaic acidME879881--15.50104188.1008994
N-Acetyl-L-glutamic acid(13C_1)N-Acetyl-mannosamineME879793--5.695097189.059873
DL-p-Hydroxyphenyllactic acid(13C_8)Hydroxyphenyllactic acidME879860--10.916095189.0765268
(2E)-4,5,7-Trihydroxy-2-octenoic acid(None)-ME879837--13.5999076189.0767349
Methyl 2-(dimethoxymethyl)-3-methylbutanoate(None)-ME879888--15.08903847189.113244
2-(acetylamino)-4-(methylthio)butanoic acid*,*Acet...-ME879805--4.463488438190.0543679
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid...-ME879807--5.42555208190.0720049
Isocitrate(None)Isocitric acidME879776--1.86191.0196363
Citrate(None)Citric acidME879775--2.571618636191.0197613
N-Acetyl-L-glutamic acid(13C_3)N-Acetyl-mannosamineME879794--5.7222073191.0657461
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid...-ME879808--5.4221759191.0753326
4-(4-Ethylphenyl)butanoic acid(None)-ME879516--18.18142895191.1077517
Isocitrate(13C_1)Isocitric acidME879778--1.86192.0229041
Citrate(13C_1)Citric acidME879777--2.590609775192.0230003
2-(acetylamino)-4-(methylthio)butanoic acid*,*Acet...-ME879806--4.4625305192.0606324
4-(4-Ethylphenyl)butanoic acid(13C_1)-ME879517--18.19937714192.1111035
Isocitrate(13C_2)Isocitric acidME879780--1.86193.0260045
Citrate(13C_2)Citric acidME879779--2.5687978193.0261323
N-Acetyl-L-glutamic acid(13C_5)N-Acetyl-mannosamineME879795--5.708273889193.0728893
Butylparaben(None)ButylparabenME879496--17.95245972193.086945
Citrate(13C_3)Citric acidME879781--2.666618856194.0293796
Isocitrate(13C_3)Isocitric acidME879782--1.86194.0295719
L-Tyrosine methyl ester(None)Methyl tyrosinateME879459--19.122106194.0822423
Methyl tyrosinate(None)Methyl tyrosinateME879460--18.90277947194.0822723
1-Deoxy-1-(methylamino)hexitol(None)-ME879813--4.5117876194.1034431
(2Z)-2-[(Sulfooxy)methyl]-2-butenoic acid(None)-ME879717--1.495349538194.9968765
Citrate(13C_4)Citric acidME879784--2.67158176195.0326752
Isocitrate(13C_4)Isocitric acidME879783--1.86195.0326784
Gluconic acid(None)Gluconic acidME879752--1.098382045195.0510027
N-Acetyl-L-glutamic acid(13C_7)N-Acetyl-mannosamineME879796--5.7064934195.0795226
Isocitrate(13C_5)Isocitric acidME879786--1.86196.0364989
Citrate(13C_5)Citric acidME879785--2.668284367196.0365121
Dinitro-ortho-cresol(None)-ME879819--17.66595744197.0200203
Erythrose, 4-phosphate(None)-ME879660--4.1286222199.0015136
(5Z)-5-Decenedioic acid*,*cis-4-Decenedioic acid*,...-ME879466--15.11660664199.0974941
Decenedioic acid(None)Decenedioic acidME879467--14.91591186199.0975212
TIQ-A(None)-ME879508--7.4277071200.017475
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-ca...-ME879829--5.1228067200.0562549
Decenedioic acid(13C_1)Decenedioic acidME879468--14.88614200.1009323
(5Z)-5-Decenedioic acid*,*cis-4-Decenedioic acid*,...-ME879469--15.113885200.101022
Capryloylglycine(None)NA-Gly 8:0ME879481--14.82780345200.1291574
3-Methylazelaic acid(None)-ME879477--16.38743768201.113174
Capryloylglycine(13C_1)NA-Gly 8:0ME879482--14.883639201.1325111
TIQ-A(13C_2)-ME879509--7.4222925202.0238732
N-[(2S)-2-Hydroxypropanoyl]-L-leucine(None)-ME879884--13.65454654202.1083383
3-Methylazelaic acid(13C_1)-ME879478--16.39658438202.1164928
2,6-Dimethylbenzenesulfonyl Chloride(None)-ME879856--4.22145945202.9940951
1-Oxo-1,2,4-butanetricarboxylic acid(None)-ME879826--1.0658254203.020493
TIQ-A(13C_3)-ME879510--7.4277071203.027432
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-ca...-ME879830--5.1251651203.0663973
Asp-Ala(None)Asp-AlaME879800--1.312052883203.0671382
D-gamma-Glu-Gly(None)D-gamma-Glu-GlyME879801--6.24616275203.0671637
TIQ-A(13C_4)-ME879511--7.4263531204.0307294
indole-3-lactic acid(None)Indole-3-lactic acidME879487--14.53689642204.0664199
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-ca...-ME879831--5.1228067205.0725262
D-gamma-Glu-Gly(13C_2)D-gamma-Glu-GlyME879802--6.254267205.07323
2,6-Dimethylbenzenesulfonyl Chloride(13C_4)-ME879857--4.2419036207.0080025
1-Oxo-1,2,4-butanetricarboxylic acid(13C_4)-ME879827--1.0682566207.0332471
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid(None)-ME879491--14.596617207.0661141
5-(3,4-Dihydroxybenzyl)dihydro-2(3H)-furanone(None...-ME879490--16.54270711207.0662349
1-Oxo-1,2,4-butanetricarboxylic acid(13C_5)-ME879828--1.070281933208.0371118
5-(3,4-Dihydroxybenzyl)dihydro-2(3H)-furanone(13C_...-ME879492--16.56526208.0705139
Asp-Ala(13C_5)Asp-AlaME879803--1.2933866208.0840466
Anhalamine*,*5-Methyl-4-(1-pyrrolidinylmethyl)-2-f...-ME879497--19.13860438208.0978173
Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate(Non...-ME879456--13.655215209.0449441
Phosphocreatine(None)PhosphocreatineME879611--7.517233547210.0283152
Phosphocreatine(13C_1)PhosphocreatineME879612--7.538043624211.0318193
Phosphocreatine(13C_3)PhosphocreatineME879613--7.56113566213.0378269
Benzoresorcinol(None)-ME879531--15.80813192213.0555875
Glycerylphosphorylethanolamine(None)sn-Glycero-3-phosphoethanolamineME879662--7.3515721214.0483515
Di-tert-butyl malonate(None)-ME879504--4.121570738215.1288598
1-BOC-4-Mercaptopiperidine(None)-ME879480--15.93679125216.1062198
2-hydroxysebacic acid*,*3-Hydroxysebacic acid(None...-ME879479--14.35466925217.1079033
2-Acetamido-2-deoxy-D-gluconolactone(None)-ME879832--6.480184286218.0668266
Pantothenic acid(None)Pantothenic acidME879885--4.807033173218.1031621
2-Acetamido-2-deoxy-D-gluconolactone(13C_1)-ME879833--6.4485432219.0700236
5-Hydroxy-DL-tryptophan(None)5-Hydroxy-DL-tryptophanME879488--6.26471219.0771714
5-Hydroxy-DL-tryptophan(13C_1)5-Hydroxy-DL-tryptophanME879489--6.2766134220.0806221
2-[(Carboxymethoxy)carbonyl]benzoic acid(None)-ME879485--13.90308616223.0249799
2-Acetamido-2-deoxy-D-gluconolactone(13C_5)-ME879834--6.4574341223.0833823
2-[(Carboxymethoxy)carbonyl]benzoic acid(13C_1)-ME879486--13.895704224.0279997
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-hydroxyphenyl...-ME879498--18.79078525224.0927216
2,3,4,5,6,7-Hexahydroxyheptanoic acid(None)-ME879811--7.20334403225.061348
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-hydroxyphenyl...-ME879499--18.797733225.0962207
2,3,4,5,6,7-Hexahydroxyheptanoic acid(13C_1)-ME879812--7.1932117226.0645617
2-Amino-6-methylsulfonylbenzothiazole(None)-ME879849--4.73112795226.9948469
2,6-Dichloro-4-(trifluoromethyl)aniline(None)-ME879814--5.050535647227.9603524
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(None)-ME879697--7.2619935228.048728
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_1)-ME879698--7.2667081229.0520977
10-(Methylsulfonyl)decanenitrile(None)-ME879507--16.72978208230.1217819
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(None)-ME879850--2.5630235231.0143741
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_3)-ME879699--7.2653063231.0592181
Dimethyl 2-hydroxy-7-methyloctanedioate(None)-ME879505--15.73944161231.1235269
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_4)-ME879700--7.2653063232.0623487
Dimethyl 2-hydroxy-7-methyloctanedioate(13C_1)-ME879506--15.7653232.1271256
2,6-Dichloro-4-(trifluoromethyl)aniline(13C_5)-ME879815--5.051172811232.9767806
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_5)-ME879701--7.2629501233.0652881
4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone(Non...-ME879532--16.81592533233.0817904
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_3)-ME879851--2.5712707234.0244946
3,6-Dibromopyridazine(None)-ME879615--5.874777327234.850534
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_4)-ME879852--2.6329138235.0275194
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(N...-ME879797--1.4040941236.0235488
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_5)-ME879853--2.5842229236.0321703
3-(3,4-Dihydroxyphenyl)-N-(3-oxopropyl)propanamide...-ME879514--14.47878672236.0928362
3-(3,4-Dihydroxyphenyl)-N-(3-oxopropyl)propanamide...-ME879515--14.45835237.0960034
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_7)-ME879854--2.5968311238.0382877
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(1...-ME879798--1.3883154239.0331446
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_8)-ME879855--2.6015457239.0412873
2,3,4,5,6,7,8-Heptahydroxyoctanal(None)-ME879840--7.214069736239.0768999
(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic ac...-ME879519--16.88861529239.0922742
CMPF*,*Isoamyl Gallate(None)-ME879518--16.60499371239.0923606
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(1...-ME879799--1.3930714240.0365158
2,3,4,5,6,7,8-Heptahydroxyoctanal(13C_1)-ME879841--7.1875433240.080255
(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic ac...-ME879521--16.90249856240.0957081
CMPF*,*Isoamyl Gallate(13C_1)-ME879520--16.63682025240.0959759
Methyl 3,5-dinitrosalicylate(None)-ME879842--4.222437576241.0103329
2,2'-Bipyridine-4,4'-dicarboxamide(None)-ME879512--15.36277761241.072446
Pseudouridine(None)PseudouridineME879861--5.9088811243.0617056
U,(Uridine)(None)-ME879862--5.317884968243.0619167
Diisopropyl 3-hydroxy-1,1-cyclobutanedicarboxylate...-ME879524--16.02999271243.1234392
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid(None)-ME879523--15.60578753243.1234487
Brassylic acid(None)Tridecanedioic acidME879537--17.95867935243.1598656
Diisopropyl 3-hydroxy-1,1-cyclobutanedicarboxylate...-ME879525--16.0584166244.126919
S-3-oxodecanoyl cysteamine(None)-ME879529--17.35029025244.1373691
Brassylic acid(13C_1)Tridecanedioic acidME879538--18.00814908244.1631307
Glycerophosphoglycerol(None)sn-Glycero-3-phosphoglycerolME879761--1.098606505245.0430109
S-3-oxodecanoyl cysteamine(13C_1)-ME879530--17.341575245.1401253
U,(Uridine)(13C_3)-ME879863--5.2821854246.0721182
U,(Uridine)(13C_5)-ME879864--5.323083289248.0787966
N-(Adamantan-1-ylcarbonyl)alanine(None)-ME879539--20.40989141250.1443972
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]...-ME879533--17.85009194251.0921558
N-(Adamantan-1-ylcarbonyl)alanine(13C_1)-ME879540--20.496193251.1478931
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]...-ME879534--17.855204252.0964153
2-Hydroxyfelbamate*,*4-Tert-butyl-2,6-dinitroaniso...-ME879493--4.0491152253.0827336
4-Tert-butyl-2,6-dinitroanisole(None)-ME879494--19.31051144253.0827518
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]...-ME879535--17.859918253.0996209
2-Hydroxyfelbamate*,*4-Tert-butyl-2,6-dinitroaniso...-ME879495--4.04195848254.0863098
Diethyl (2-oxocyclohexyl)malonate(None)-ME879536--16.73384255.1233989
Ethylene dodecanedioate(None)-ME879541--18.0308255.1596899
Ethyl myristate(None)Ethyl tetradecanoateME879553--21.99207661255.2325548
1-Isopropyl-4-methyl-7,12-dithiaspiro[5.6]dodecane...-ME879542--18.19468809257.1391031
D-Glucose-6-Phosphate(G6P)(None)Glucose 6-phosphateME879756--7.899470711259.0216338
D-Fructose-6-Phosphate(F6P)(None)-ME879757--7.6267119259.0218997
5,8,12-Trihydroxy-2-oxododecanoic acid(None)-ME879528--14.89517505261.1339467
(2Z)-3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-hydr...-ME879513--14.63087386267.0503196
16-Hydroxyhexadecanoic acid(None)Juniperic acidME879554--19.60384508271.2275023
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid(None)-ME879522--13.41911269273.0974377
gamma-Glu-gln(None)gamma-GlutamylglutamineME879470--1.417163907274.1040638
6-Phosphogluconate(6PG)(None)-ME879754--8.004011747275.0166722
6-Phosphogluconate(6PG)(13C_1)-ME879755--8.01669118276.0203151
gamma-Glu-gln(13C_5)gamma-GlutamylglutamineME879472--1.3240321279.1208567
gamma-Glu-gln(13C_10)gamma-GlutamylglutamineME879471--1.323328063284.1376596
Orotidine(None)OrotidineME879457--1.25623245287.0515509
Orotidine(13C_4)OrotidineME879458--1.3215882291.0659285
Myristyl sulfate(None)-ME879543--22.07833747293.1782347
N-Acetyl-1-aspartylglutamic acid(None)N-Acetyl-Asp-GluME879501--3.87029809303.0829418
L-Glutathione (reduced)*,*Glutathione(None)-ME879473--1.68222382306.07614
[1-(3,5-Dimethoxybenzyl)-3-oxo-2-piperazinyl]aceti...-ME879544--20.2322266307.1295532
N-Acetylneuraminic acid(None)N-Acetylneuraminic acidME879502--1.406593033308.0984414
L-Glutathione (reduced)*,*Glutathione(13C_3)-ME879474--1.68960924309.0880989
N-Acetylneuraminic acid(13C_1)N-Acetylneuraminic acidME879503--1.4166609309.1017451
L-Glutathione (reduced)*,*Glutathione(13C_4)-ME879475--1.689015638310.0902107
H-HIS-ARG-OH(None)-ME879526--17.16018383310.1632003
L-Glutathione (reduced)*,*Glutathione(13C_5)-ME879476--1.690488788311.0927163
H-HIS-ARG-OH(13C_1)-ME879527--17.16647683311.1670886
(+/-)9-HpODE(None)9S-HpODEME879564--19.233268311.2227608
2-Amino-N'-(2,4-dinitrophenyl)-5-hydroxypentanehyd...-ME879500--5.308551654312.0946155
(+/-)12(13)-DiHOME*,*(+/-)9,10-dihydroxy-12Z-octad...-ME879565--18.89126235313.2383232
5-CMP*,*CMP(None)-ME879870--1.5906062322.0443965
5-CMP*,*CMP(13C_1)-ME879871--1.5534085323.0472752
4-(4-Dodecanyl)benzenesulfonic acid(None)-ME879563--22.06219467325.1840928
Methyl N,S-dihexanoylcysteinate(None)-ME879551--17.53032579330.1740638
Methyl N,S-dihexanoylcysteinate(13C_1)-ME879552--17.501403331.1769105
D-fructose-1,6-bisphosphate (F1, 6BP)(None)Fructose 1,6-bisphosphateME879758--8.38431434338.9883164
D-fructose-1,6-bisphosphate (F1, 6BP)(13C_1)Fructose 1,6-bisphosphateME879759--8.38092546339.9918359
Dibutyl dodecanedioate(None)-ME879576--20.86012515341.2697058
5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyfl...-ME879558--17.23217235357.0608737
5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyfl...-ME879559--17.24594509358.0646836
3-Hydroxy-5,7,8-trimethoxy-2-(7-methoxy-1,3-benzod...-ME879566--17.2934404401.0872742
CDP(None)CDPME879876--1.198309771402.0105692
3-Hydroxy-5,7,8-trimethoxy-2-(7-methoxy-1,3-benzod...-ME879567--17.270769402.0907641
Uridine 5'-diphosphate (UDP)*,*UDP(None)-ME879867--7.7766447402.9943291
Uridine 5'-diphosphate (UDP)*,*UDP(13C_1)-ME879868--7.7875895403.998119
Uridine 5'-diphosphate (UDP)*,*UDP(13C_3)-ME879869--7.7823323406.0040081
Guanosine 5'-diphosphate (GDP)*,*GDP(None)-ME879461--1.668728276442.0166937
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-i...-ME879560--14.0429855455.1237445
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-i...-ME879561--14.03359122456.1264069
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-i...-ME879562--14.0694545460.1404376
CTP(None)CTPME879877--1.1512144481.9763913
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]o...-ME879873--1.388371562482.9605647
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]o...-ME879874--1.385634044485.9700784
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]o...-ME879875--1.387863847487.9776636
5-ATP*,*ATP(None)-ME879462--1.393297969505.987992
5-ATP*,*ATP(13C_1)-ME879463--1.388444125506.9898572
5-ATP*,*ATP(13C_5)-ME879464--1.392539929511.0045474
5-ATP*,*ATP(13C_6)-ME879465--1.38736183512.0072498
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(None)-ME879547--7.770391571565.047076
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_1)-ME879548--7.788517275566.0499461
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_2)-ME879549--7.7660703567.0518608
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_3)-ME879550--7.7681886568.0563415
udp-glucuronic acid*,*Uridine 5’-diphosphate-D-g...-ME879545--1.175002306579.0264486
udp-glucuronic acid*,*Uridine 5’-diphosphate-D-g...-ME879546--1.1560607580.0296579
UDP-GALC NAC(None)-ME879555--7.677912704606.073252
UDP-GALC NAC(13C_2)-ME879556--7.6362215608.0790621
UDP-GALC NAC(13C_3)-ME879557--7.6322832609.0828816
L-Glutathione oxidized(None)Oxidized glutathioneME879568--7.999627247611.1448671
L-Glutathione oxidized(13C_1)Oxidized glutathioneME879569--8.036589913612.1475861
L-Glutathione oxidized(13C_3)Oxidized glutathioneME879572--8.0003877614.1520674
L-Glutathione oxidized(13C_4)Oxidized glutathioneME879573--8.0059311615.1552489
L-Glutathione oxidized(13C_5)Oxidized glutathioneME879574--8.010435722616.161485
L-Glutathione oxidized(13C_9)Oxidized glutathioneME879575--8.0178042620.1738028
L-Glutathione oxidized(13C_10)Oxidized glutathioneME879570--7.9987164621.1783718
L-Glutathione oxidized(13C_11)Oxidized glutathioneME879571--7.9909586622.1803766
beta-NAD*,*Nicotinamide adenine dinucleotide (NAD)...-ME879577--7.3374286662.1010657
beta-NAD*,*Nicotinamide adenine dinucleotide (NAD)...-ME879578--7.3333278663.1040747
NADH(None)NADHME879579--9.122461844664.1169265
O-{Hydroxy[(2R)-2-(icosanoyloxy)-3-(pentadecanoylo...-ME879609--4.6188932776.543602
O-{[(2R)-2-(Docosanoyloxy)-3-(pentadecanoyloxy)pro...-ME879610--4.59506804.5748072
Biacetyl(None)DiacetylME879627--5.42985558985.02937055
Biacetyl(13C_1)DiacetylME879628--5.4272577886.03277304
Pyruvate(None)Pyruvic acidME879585--5.151093987.00864887
Biacetyl(13C_2)DiacetylME879629--5.417896487.03606014
Biacetyl(13C_3)DiacetylME879630--5.43789317588.03967682
β-Alanine*,*Alanine(None)-ME879595--7.42699788788.04025915
Pyruvate(13C_2)Pyruvic acidME879586--5.1720125589.01549079
Lactate(None)Lactic acidME879590--4.602130889.02435415
β-Alanine*,*Alanine(13C_1)-ME879596--7.422292589.04357329
Pyruvate(13C_3)Pyruvic acidME879587--5.16054158790.01870902
Lactate(13C_1)Lactic acidME879591--4.603337990.02762423
β-Alanine*,*Alanine(13C_2)-ME879597--7.424648890.04701883
β-Alanine*,*Alanine(13C_3)-ME879598--7.423246891.05030504
Lactate(13C_3)Lactic acidME879592--4.602130892.0344593
Benzenol(None)PhenolME879766--15.5943892893.03445382
Phosphoric acid(None)Phosphoric acidME879892--7.74767696.96957397


Analysis: Reversed phase NEGATIVE ION MODE (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
Lauric acid(None)Lauric acidME879927---199.1707696
Myristic acid(None)Myristic acidME879931---227.202112
Myristic acid(13C_1)Myristic acidME879932---228.204705
Myristic acid(13C_2)Myristic acidME879933---229.2078844
Myristic acid(13C_4)Myristic acidME879934---231.2152992
Myristic acid(13C_6)Myristic acidME879935---233.2223306
Pentadecylic acid(None)Pentadecylic acidME879959---241.2175152
Palmitelaidic acid(None)Palmitelaidic acidME879945---253.2174629
palmitoleic acid(None)Palmitoleic acidME879952---253.217497
Palmitic acid(None)Palmitic acidME879951---255.233184
palmitoleic acid(13C_3)Palmitoleic acidME879954---256.2267393
Palmitelaidic acid(13C_4)Palmitelaidic acidME879946---257.2301705
palmitoleic acid(13C_4)Palmitoleic acidME879955---257.2305894
Palmitic acid(13C_2)Palmitic acidME879948---257.2385838
Palmitelaidic acid(13C_6)Palmitelaidic acidME879947---259.2373903
palmitoleic acid(13C_6)Palmitoleic acidME879956---259.2375427
Palmitic acid(13C_4)Palmitic acidME879949---259.2457344
Palmitic acid(13C_6)Palmitic acidME879950---261.2521058
Margaric acid(None)Margaric acidME879930---269.2486257
stearidonic acid(None)Stearidonic acidME879967---275.2016354
alpha-linolenic acid (None)alpha-Linolenic acidME879898---277.2175185
Pinolenic acid(None)Pinolenic acidME879960---277.217519
Pinolenic acid(13C_2)Pinolenic acidME879961---279.223816
Linoleic Acid (None)Linoleic acidME879925---279.2330331
Linoelaidic acid(None)Linoelaidic acidME879929---279.233185
Linoelaidic acid(13C_1)Linoelaidic acidME879928---280.2365217
Pinolenic acid(13C_4)Pinolenic acidME879963---281.2308866
Linoleic Acid (13C_2)Linoleic acidME879921---281.2388832
Oleic acid(None)Oleic acidME879944---281.2488997
Linoleic Acid (13C_4)Linoleic acidME879922---283.2462158
Oleic acid(13C_2)Oleic acidME879940---283.2541582
Stearic acid(None)Stearic acidME879966---283.2645021
Oleic acid(13C_3)Oleic acidME879941---284.2580084
Oleic acid(13C_4)Oleic acidME879942---285.2616629
Oleic acid(13C_6)Oleic acidME879943---287.2689265
Stearic acid(13C_4)Stearic acidME879965---287.2774938
Nonadecylic acid(None)Nonadecylic acidME879939---297.2802124
Eicosapentaenoic acid(None)Eicosapentaenoic acidME879917---301.2176184
Arachidonic Acid(None)Arachidonic acidME879894---303.2331072
Dihomo-γ-linolenic acid(None)Dihomo-gamma-linolenic acidME879908---305.2483414
Eicosadienoic acid(None)Eicosadienoic acidME879916---307.2646321
Eicosadienoic acid(13C_1)Eicosadienoic acidME879911---308.2676544
Eicosadienoic acid(13C_2)Eicosadienoic acidME879912---309.2708244
Cis-11-eicosenoic acid(None)cis-Gondoic acidME879906---309.2800312
Eicosadienoic acid(13C_3)Eicosadienoic acidME879913---310.2737099
Arachidonic Acid(13C_8)Arachidonic acidME879895---311.2589876
Eicosadienoic acid(13C_4)Eicosadienoic acidME879914---311.2778613
Cis-11-eicosenoic acid(13C_2)cis-Gondoic acidME879902---311.2860359
Arachidic acid(None)Arachidic acidME879900---311.2958456
Cis-11-eicosenoic acid(13C_3)cis-Gondoic acidME879903---312.2897525
Dihomo-γ-linolenic acid(13C_8)Dihomo-gamma-linolenic acidME879907---313.2750066
Eicosadienoic acid(13C_6)Eicosadienoic acidME879915---313.2848347
Cis-11-eicosenoic acid(13C_4)cis-Gondoic acidME879904---313.2928683
Arachidic acid(13C_2)Arachidic acidME879899---313.3021641
Cis-11-eicosenoic acid(13C_6)cis-Gondoic acidME879905---315.300047
Heneicosylic acid(None)Heneicosylic acidME879920---325.3115874
Docosahexaenoic acid(None)Docosahexaenoic acidME879909---327.2331147
Docosapentaenoic acid(None)Docosapentaenoic acidME879910---329.2489022
Adrenic acid(None)Adrenic acidME879897---331.2646809
Adrenic acid(13C_2)Adrenic acidME879896---333.2706949
Erucic acid(None)cis-Erucic acidME879919---337.3114342
Behenic acid(None)Behenic acidME879901---339.3275867
Erucic acid(13C_4)cis-Erucic acidME879918---341.3249465
Nervonic acid(None)Nervonic acidME879938---365.3430189
Nervonic acid(13C_2)Nervonic acidME879936---367.3492931
Nervonic acid(13C_4)Nervonic acidME879937---369.3564795
Lauric acid(13C_2)Lauric acidME879926----
Linoleic Acid (13C_6)Linoleic acidME879923----
Linoleic Acid (13C_8)Linoleic acidME879924----
palmitoleic acid(13C_10)Palmitoleic acidME879958----
palmitoleic acid(13C_2)Palmitoleic acidME879953----
palmitoleic acid(13C_8)Palmitoleic acidME879957----
Pinolenic acid(13C_3)Pinolenic acidME879962----
Pinolenic acid(13C_6)Pinolenic acidME879964----


  logo