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Analysis: Positive ion mode C18

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol-ME698201--7.924666667294.1608211
1,3-Octadiene1,3-OctadieneME698209517653-5.2281111.1170752
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidin...2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidineME698192127546C0474411.09413333201.1101186
2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydro...-ME698202--16.91038333429.265055
(2R*,3R*)-1,2,3-Butanetriol1,2,3-ButanetriolME69820620497-1.593983333124.0968492
3-(4-Methyl-3-pentenyl)thiophene3-(4-Methyl-3-pentenyl)thiopheneME698208566107-1.054683333230.0972736
5-Aminoimidazole5-AminoimidazoleME698189484C0523918.08026667125.0823941
8,8-Diethoxy-2,6-dimethyl-2-octanol8,8-Diethoxy-2,6-dimethyl-2-octanolME6982055463911-11.71641667247.2265371
BehenoylglycineBehenoylglycineME69819321445006-12.42996667398.3637234
CiticolineCDP-cholineME69818413804C003070.946816667489.1148661
CreatinineCreatinineME698181588C007911.021483333114.0666887
dapsone hydroxylamine-ME698212--12.57931667529.1223625
erythro-6,8-Pentacosanediol-ME698210--15.67411667429.3680894
Erythrodiol 3-decanoate-ME698204--16.60338333629.5474603
FeruloylcholineFeruloylcholineME698200--0.83895298.187789
FinasterideFinasterideME69818757363-17.7235762.5920298
Heterophylliin F-ME698199--13.41731667539.0507391
HypusineHypusineME69819165396-11.70811667484.3836919
Leonuriside A-ME698198--19.80608333365.1450989
LysoPC(16:0)LPC 16:0ME698190460602C0423011.57536667496.3394675
N-HeptaneHeptaneME6981978900-2.1416123.114316
OctadecanamideStearamideME69820331292C1384611.68323333325.3209515
PheniraminePheniramineME6981944761-9.268783333304.1792821
Phosphite-ME698185--0.86385180.9061553
Phosphoric acidPhosphoric acidME6981881004C000090.85555120.9659798
Polysorbate 60Polysorbate 60ME69820722833389-11.53388333452.3222132
SpermidineSpermidineME6981831102C003150.789166667146.165281
SpermineSpermineME6981821103C007500.83895203.2233008
S-Phenylmercapturic acids-Phenylmercapturic acidME69821195526-0.905333333262.0507417
TaurineTaurineME6981801123C002450.905333333126.0217584
Thymidine 3',5'-cyclic monophosphate3',5' cyclic dTMPME698186--13.61645650.1249159
TriacetinTriacetinME6981955541-6.406283333236.1136792
Zapotidine-ME698196--0.938516667231.0678853


Analysis: Negative ion mode C18

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-(2E,6E-phytadienyl)-2-(2E,6E-phytadienyl)-sn-gly...-ME698213--13.697844.6341267
Cyclopassifloside VII-ME698223--12.07908333751.3672973
Dihydrozeatin-9-N-glucoside-O-glucoside-ME698220--3.39205566.207692
Evasterioside EEvasterioside EME69821852931561-11.85506667753.382268
Gingerglycolipid B-ME698224--11.76378333713.3509372
Megalomicin BMegalomicin BME698214443561C1198615.86253333953.5372987
Neocasomorphin-ME698225--12.0293697.3557538
PC(16:0/5:0(COOH))-ME698219--11.7389608.3550871
PhenforminPhenforminME6982218249C0767310.13756667242.0821654
PS(20:3(8Z,11Z,14Z)/0:0)PS 20:3(8Z,11Z,14Z)/0:0*ME698215--10.85111667568.2638888
PS(21:0/0:0)LPS 21:0/0:0ME698217--11.62273333566.3437098
PS(22:1(11Z)/0:0)PS 22:1(11Z)/0:0ME698216--12.73455578.3449667
Vignatic acid A-ME698222--11.25766667552.2730195


Analysis: Positive ion mode HILIC

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-alpha-methoxy-9,10-dihydrolysergol-ME698237--1.60045328.2015078
1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-oct...-ME698233--4.504416667625.5190933
11-Chloro-8E,10E-undecadien-1-ol11-Chloro-8e,10e-undecadien-1-olME69823844256516-0.845416667405.2338976
(11Z)-eicoseneoylcarnitineCAR 20:1ME69823071464507-1.086033333924.7941551
12-amino-dodecanoic acid12-Aminododecanoic acidME6982396102805-1.359833333216.1950359
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridini...-ME698235--6.694866667234.1355211
13-HDoHE13-HDoHEME69824011559259-1.069433333670.555822
14,15-HxA3-D(11S)-ME698241--5.085233333556.3054114
16:2-Glc-Cholesterol16:2-Glc-cholesterolME698242--6.404466667815.6432074
1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-oct...-ME698234--1.0445333331296.090829
1,9-Nonanedithiol1,9-NonanedithiolME698236248488-6.6202234.1348762
22:2-Glc-Campesterol22:2-Glc-campesterolME698246--3.483883333463.3457606
24,24-difluoro-1alpha,25-dihydroxy-26,27-dimethyl-...-ME698247--1.1524495.3634487
24,25-epoxy-cholesterol(d6)24,25-EpoxycholesterolME698248--1.094316667470.3892877
2,4-Dodecadienoic acid pyrrolidide2,4-Dodecadienoic acid pyrrolidideME69824410999431-1.210483333516.4541335
2,6-Diisopropylnaphthalene-ME698245--0.953266667488.3288462
2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)...-ME698243--1.02795670.4697089
35S-Methylokadaic acid 7-hexadecanoate35S-Methylokadaic acid 7-hexadecanoateME6982496442341-3.00265551.346248
3beta-Acetoxy-19alpha-hydroxy-12-ursene-ME698250--1.169548.4072848
(3R,7R)-1,3,7-Octanetriol1,3,7-OctanetriolME698231--1.227083333163.1336238
5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sul...-ME698251--5.856866667352.0451005
5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone-ME698252--1.110916667410.1001442
7-Chloro-6-demethylcepharadione B-ME698253--2.554616667721.0547557
9,10,12,13-tetrabromo-stearic acid9,10,12,13-Tetrabromo-stearic acidME69825498942-5.707516667634.8763611
AcenocoumarolAcenocoumarolME69825554676537-1.02795748.2127039
Albanol BAlbanol BME698256480819-1.052833333600.1659412
alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galact...-ME698257--1.102616667585.0706659
Araliacerebroside-ME698258--5.682616667754.5358943
AripiprazoleAripiprazoleME69825960795C125644.081266667448.1551813
Astaxanthin glucosideAstaxanthin glucosideME69826070698921-1.417916667776.4737365
Azorhodine 2G-ME698261--5.856866667488.0197976
Blasticidin SBlasticidin SME698262439625C020101.1773464.2357076
C17 SphinganineC17 SphinganineME6982633247037-0.845416667320.3151819
CandesartanCandesartanME6982642541C074680.978166667504.1740939
Carbamic acidCarbamic acidME698265277C015632.828416667140.0664715
cholesta-5,7,8(14),22E-tetraen-3-one-ME698266--5.649433333798.6172339
Cholestanyl glucosideCholestanyl glucosideME69826770699280-1.982116667568.457695
Crasseride 2aCrasseride 2aME69826842607370-4.745033333745.5568844
CreatinineCreatinineME698226588C007911.021483333114.0666887
Delphinidin 3-(6-p-coumaroylglucoside)-5-[6-(malon...-ME698269--1.019651044.210712
Deterrol stearateDeterrol stearateME69827057473060-1.169542.39816
DG(15:0/0:0/15:0) (d5)DG 15:0/0:0/15:0*ME698271--1.61705584.4721428
DG(16:0/0:0/16:0) (d5)DG 16:0/0:0/16:0*ME698272--1.268566667612.5010243
DG(17:0/0:0/17:0) (d5)DG 17:0/0:0/17:0*ME698273--1.567266667640.5347234
Didodecyl thiobispropanoateDidodecyl thiobispropanoateME69827431250-1.658533333556.4413498
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone-ME698275526189-7.200983333210.0558133
Emblicanin AEmblicanin AME6982769810915-5.7407783.069228
EnilconazoleEnilconazoleME69827737175C187391.102616667341.0195882
ErythrohydrobupropionErythrohydrobupropionME69827844229196-1.260266667259.1565402
ETF-ME698279--1.251966667242.0612049
FamprofazoneFamprofazoneME6982803326-5.7573796.5295339
FentanylFentanylME6982813345-2.5961359.209809
FluorouracilFluorouracilME6982823385C076495.798783333153.0076495
(-)-FolicanthineFolicanthineME69822916722157-2.44675766.5308085
Fukiic acidFukiic acidME698283161871-1.110916667583.0672568
Furano[2'',3'':6,7]aurone-ME698284--1.077733333563.0869565
Ganglioside GA2 (d18:1/9Z-18:1)-ME698285--4.5542557.3528623
Glucoconringiin-ME698286--5.674333333821.0850019
Glucohesperalin-ME698287--1.01965972.1907611
Glycerol 1-(5-hydroxydodecanoate)Glycerol-1-(5-hydroxydodecanoate)ME698288175553-1.193883333291.2153073
Glycerophosphocholinesn-Glycero-3-phosphocholineME698289657272-9.01805258.1104519
Guanosine triphosphate adenosine-ME698290--5.674333333795.0697154
Hydralazine acetone hydrazone-ME698291--7.1761218.1398403
Isopropyl apiosylglucoside-ME698292--1.110916667372.1868158
L-Olivosyl-oleandolideL-Olivosyl-oleandolideME698293443565C119915.06035558.326143
N1,N8-DiacetylspermidineN1,N8-DiacetylspermidineME698296--1.268566667231.1934544
N-[2-(1H-Indol-3-yl)ethyl]docosanamideN-[2-(1H-Indol-3-yl)ethyl]docosanamideME69829510311044-1.077733333500.4589701
N-Acetyl-L-methionineN-AcetylmethionineME698297448580C027122.770333333224.0948317
NaphthaleneNaphthaleneME698298931C008297.491383333129.0693247
N-arachidonoyl taurineN-Arachidonoyl taurineME69829942607331-4.628883333864.5264918
Nb-HexacosanoyltryptamineNb-HexacosanoyltryptamineME69830010530465-1.069433333539.4954173
Nb-LignoceroyltryptamineNb-LignoceroyltryptamineME69830110174581-1.01965528.490803
Nb-Tricosanoyltryptamine-ME698302--1.193883333538.4739689
N-DecanoylglycineN-DecanoylglycineME6983031712391-1.376433333230.1750977
NefazodoneNefazodoneME6983044449C072561.052833333508.1853782
NetilmicinNetilmicinME698305441306C076574.297476.3067571
N-MethylnicotiniumN-MethylnicotiniumME698306430-1.1358355.2866566
Notoginsenoside J-ME698307--3.508783333876.5328337
N-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylph...-ME698294--1.044533333658.5293506
Oleic acid(d2)Oleic acidME698308--4.247216667302.3024424
OndansetronOndansetronME6983094595C073252.645883333311.1874345
Panaxydol linoleate-ME698311--1.202183333540.4436197
PA(O-16:0/12:0)PA O-16:0/12:0ME698310--1.003051195.822082
PC(O-14:0/O-14:0)-ME698312--1.492583333672.5274234
PG(O-20:0/0:0)PG O-20:0/0:0*ME698313--1.1773544.3949171
PI(P-16:0/17:2(9Z,12Z))PI P-16:0/17:2(9Z,12Z)*ME698314--5.34245846.5517813
Polypropylene glycol (m w 1,200-3,000)-ME698315--2.72055157.0839336
PrimaquinePrimaquineME6983164908C076271.31835260.1745142
Quercetagetin 7-methyl ether 3-(2'''-caffeoylgluco...-ME698317--1.01965896.1824847
Quercetin 3-(2''-caffeoylglucoside)-(1->2)-(6''-ma...-ME698318--1.02795875.1876473
(S)C(S)S-S-Methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME698232--7.259066667152.0372926
Simonin IV-ME698319--4.172533333661.4131885
Sinalexin-ME698320--1.094316667227.0240919
SM C16:1SM 18:1;O2/16:1ME69832152931145-6.15555748.6070842
SM(d18:1/26:0)SM 18:1;O2/26:0ME69832244260129-1.086033333885.7626737
SM(d18:2/21:0)SM 18:2;O2/21:0ME69832352931187-1.044533333812.6617175
SpermidineSpermidineME6982281102C003150.789166667146.165281
SpermineSpermineME6982271103C007500.83895203.2233008
SufentanilSufentanilME69832441693C080221.044533333409.1926096
SulfathiazoleSulfathiazoleME6983255340C111692.405266667552.0620089
ThiazopyrThiazopyrME69832691776-1.061133333429.0887665
ThiopentalThiopentalME6983273000715C075211.500883333260.1433539
trans-2-trans-4-Nonadienetrans-2-trans-4-NonadieneME6983285358327-1.169355.3348987
Vignatic acid B-ME698329--1.1441520.3008262


Analysis: Negative ion mode HILIC

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-(2E,6E-phytadienyl)-2-(2E,6E-phytadienyl)-sn-gly...-ME698332--13.697844.6341267
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobios...-ME698338--0.827480.1114611
1-O-alpha-D-glucopyranosyl-(2-hexadecanoyloxy)-eic...-ME698339--4.618816667751.5464339
27-nor-campestan-3beta,4beta,5alpha,6alpha,7beta,8...-ME698340--0.934866667497.3122625
3-iodo-2E-acrylic acid3-Iodo-2E-acrylic acidME698341638126-3.440633333178.9008032
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochro...-ME698342--1.316533333617.3570086
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene5-Ethynyl-5'-(1-propynyl)-2,2'-bithiopheneME698343176914-5.440216667208.9878063
ApraclonidineApraclonidineME6983442216C076681.200366667225.0096876
Bradykinin hydroxyprolineBradykinin hydroxyprolineME698345169947-5.3240666671056.542056
Brassilexin-ME698346--1.9388173.0170487
ChloramphenicolChloramphenicolME6983475959C009181.167183333302.99395
Cyclolinopeptide FCyclolinopeptide FME6983486398538-4.6188166671104.467773
Cysteineglutathione disulfideS-Glutathionyl-cysteineME6983493080690-1.142283333463.0380319
CytosineCytosineME698350597C003802.7934592.02550766
Dehydrocarpaine I-ME698351--1.001233333513.3091738
EcabetEcabetME69835265781-0.98465401.0710189
Echinasteroside C 15-O-sulfate-ME698353--1.034433333749.3439874
Ethacrynic acidEthacrynic acidME6983543278-1.0925282.9945271
Evasterioside C-ME698355--1.1174669.2955181
FeruloylcholineFeruloylcholineME698331--0.83895298.187789
Glycerol triundecanoateTG 11:0/11:0/11:0ME69835683574-1.1174297.2425538
GuanabenzGuanabenzME6983575702063C070342.785166667250.9861991
Guanidinosuccinic acidGuanidinosuccinic acidME698358439918C031395.257683333196.0333306
HydroxyzineHydroxyzineME6983593658C070451.366316667355.1580143
Kuwanon Z-ME698360--1.1008629.1209025
LevamisoleLevamisoleME69836126879C070701.158883333203.0648751
Megalomicin BMegalomicin BME698333443561C1198615.86253333953.5372987
MethylarsoniteMethylarsoniteME698362161491C072953.66465144.9247767
MethylpyrazineMethylpyrazineME6983637976-1.73968333393.04574935
N-DecanoylglycineN-DecanoylglycineME6983361712391-1.376433333230.1750977
N-Glycoloylganglioside GM2-ME698364--6.095683333778.5968936
N-Methylcalystegine B2-ME698365--1.150583333210.0756116
N-NitrosothialdineN-NitrosothialdineME69836654779-2.776866667173.0212289
N-NonanoylglycineN-NonanoylglycineME69836710176752-1.4078214.1445967
N-UndecanoylglycineN-UndecanoylglycineME698368454092-1.53225242.176019
N-Undecylbenzenesulfonic acidN-Undecylbenzenesulfonic acidME69836938222-0.98465311.1678292
OctafluorocyclobutaneOctafluorocyclobutaneME6983708263-12.50101667180.9700161
Pantothenic acidPantothenic acidME698372988C008642.478166667218.1034301
PA(P-20:0/21:0)PA P-20:0/21:0ME698371--6.162066667779.5904126
PeonidinPeonidinME698373441773C087261.1008357.0130761
PG(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PG O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)*ME698374--5.564683333871.5585259
PimozidePimozideME69837516362C075660.901666667482.2025697
PS(20:3(8Z,11Z,14Z)/0:0)PS 20:3(8Z,11Z,14Z)/0:0*ME698334--11.33235528.2724244
PS(P-20:0/17:2(9Z,12Z))PS P-20:0/17:2(9Z,12Z)*ME698376--4.6603766.5377656
PyrazinamidePyrazinamideME6983771046C019562.0882158.0126289
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioateS-(2,5-Dimethyl-3-furanyl) 2-furancarbothioateME69837862106-2.079916667203.0168937
S-Acetyl dihydroasparagusic acid-ME698379--13.51326667230.9559836
(±)-Sulfobutanedioic acidSulfobutanedioic acidME698337--4.552433333218.9575142
TaurineTaurineME6983301123C002450.897033333169.9860205
TerlipressinTerlipressinME69838072081-4.510951225.487344
Vignatic acid A-ME698335--11.25766667552.2730195
Vinaginsenoside R3-ME698381--4.49435951.5252795
XanthosineXanthosineME69838264959C017622.992583333283.0680545


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