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Return to study ST000221 main page
Analysis: Positive ion mode C18
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol
-
ME698201
-
-
7.924666667
294.1608211
1,3-Octadiene
1,3-Octadiene
ME698209
517653
-
5.2281
111.1170752
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidin...
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine
ME698192
127546
C04744
11.09413333
201.1101186
2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydro...
-
ME698202
-
-
16.91038333
429.265055
(2R*,3R*)-1,2,3-Butanetriol
1,2,3-Butanetriol
ME698206
20497
-
1.593983333
124.0968492
3-(4-Methyl-3-pentenyl)thiophene
3-(4-Methyl-3-pentenyl)thiophene
ME698208
566107
-
1.054683333
230.0972736
5-Aminoimidazole
5-Aminoimidazole
ME698189
484
C05239
18.08026667
125.0823941
8,8-Diethoxy-2,6-dimethyl-2-octanol
8,8-Diethoxy-2,6-dimethyl-2-octanol
ME698205
5463911
-
11.71641667
247.2265371
Behenoylglycine
Behenoylglycine
ME698193
21445006
-
12.42996667
398.3637234
Citicoline
CDP-choline
ME698184
13804
C00307
0.946816667
489.1148661
Creatinine
Creatinine
ME698181
588
C00791
1.021483333
114.0666887
dapsone hydroxylamine
-
ME698212
-
-
12.57931667
529.1223625
erythro-6,8-Pentacosanediol
-
ME698210
-
-
15.67411667
429.3680894
Erythrodiol 3-decanoate
-
ME698204
-
-
16.60338333
629.5474603
Feruloylcholine
Feruloylcholine
ME698200
-
-
0.83895
298.187789
Finasteride
Finasteride
ME698187
57363
-
17.7235
762.5920298
Heterophylliin F
-
ME698199
-
-
13.41731667
539.0507391
Hypusine
Hypusine
ME698191
65396
-
11.70811667
484.3836919
Leonuriside A
-
ME698198
-
-
19.80608333
365.1450989
LysoPC(16:0)
LPC 16:0
ME698190
460602
C04230
11.57536667
496.3394675
N-Heptane
Heptane
ME698197
8900
-
2.1416
123.114316
Octadecanamide
Stearamide
ME698203
31292
C13846
11.68323333
325.3209515
Pheniramine
Pheniramine
ME698194
4761
-
9.268783333
304.1792821
Phosphite
-
ME698185
-
-
0.86385
180.9061553
Phosphoric acid
Phosphoric acid
ME698188
1004
C00009
0.85555
120.9659798
Polysorbate 60
Polysorbate 60
ME698207
22833389
-
11.53388333
452.3222132
Spermidine
Spermidine
ME698183
1102
C00315
0.789166667
146.165281
Spermine
Spermine
ME698182
1103
C00750
0.83895
203.2233008
S-Phenylmercapturic acid
s-Phenylmercapturic acid
ME698211
95526
-
0.905333333
262.0507417
Taurine
Taurine
ME698180
1123
C00245
0.905333333
126.0217584
Thymidine 3',5'-cyclic monophosphate
3',5' cyclic dTMP
ME698186
-
-
13.61645
650.1249159
Triacetin
Triacetin
ME698195
5541
-
6.406283333
236.1136792
Zapotidine
-
ME698196
-
-
0.938516667
231.0678853
Analysis: Negative ion mode C18
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
1-(2E,6E-phytadienyl)-2-(2E,6E-phytadienyl)-sn-gly...
-
ME698213
-
-
13.697
844.6341267
Cyclopassifloside VII
-
ME698223
-
-
12.07908333
751.3672973
Dihydrozeatin-9-N-glucoside-O-glucoside
-
ME698220
-
-
3.39205
566.207692
Evasterioside E
Evasterioside E
ME698218
52931561
-
11.85506667
753.382268
Gingerglycolipid B
-
ME698224
-
-
11.76378333
713.3509372
Megalomicin B
Megalomicin B
ME698214
443561
C11986
15.86253333
953.5372987
Neocasomorphin
-
ME698225
-
-
12.0293
697.3557538
PC(16:0/5:0(COOH))
-
ME698219
-
-
11.7389
608.3550871
Phenformin
Phenformin
ME698221
8249
C07673
10.13756667
242.0821654
PS(20:3(8Z,11Z,14Z)/0:0)
PS 20:3(8Z,11Z,14Z)/0:0*
ME698215
-
-
10.85111667
568.2638888
PS(21:0/0:0)
LPS 21:0/0:0
ME698217
-
-
11.62273333
566.3437098
PS(22:1(11Z)/0:0)
PS 22:1(11Z)/0:0
ME698216
-
-
12.73455
578.3449667
Vignatic acid A
-
ME698222
-
-
11.25766667
552.2730195
Analysis: Positive ion mode HILIC
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
10-alpha-methoxy-9,10-dihydrolysergol
-
ME698237
-
-
1.60045
328.2015078
1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-oct...
-
ME698233
-
-
4.504416667
625.5190933
11-Chloro-8E,10E-undecadien-1-ol
11-Chloro-8e,10e-undecadien-1-ol
ME698238
44256516
-
0.845416667
405.2338976
(11Z)-eicoseneoylcarnitine
CAR 20:1
ME698230
71464507
-
1.086033333
924.7941551
12-amino-dodecanoic acid
12-Aminododecanoic acid
ME698239
6102805
-
1.359833333
216.1950359
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridini...
-
ME698235
-
-
6.694866667
234.1355211
13-HDoHE
13-HDoHE
ME698240
11559259
-
1.069433333
670.555822
14,15-HxA3-D(11S)
-
ME698241
-
-
5.085233333
556.3054114
16:2-Glc-Cholesterol
16:2-Glc-cholesterol
ME698242
-
-
6.404466667
815.6432074
1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-oct...
-
ME698234
-
-
1.044533333
1296.090829
1,9-Nonanedithiol
1,9-Nonanedithiol
ME698236
248488
-
6.6202
234.1348762
22:2-Glc-Campesterol
22:2-Glc-campesterol
ME698246
-
-
3.483883333
463.3457606
24,24-difluoro-1alpha,25-dihydroxy-26,27-dimethyl-...
-
ME698247
-
-
1.1524
495.3634487
24,25-epoxy-cholesterol(d6)
24,25-Epoxycholesterol
ME698248
-
-
1.094316667
470.3892877
2,4-Dodecadienoic acid pyrrolidide
2,4-Dodecadienoic acid pyrrolidide
ME698244
10999431
-
1.210483333
516.4541335
2,6-Diisopropylnaphthalene
-
ME698245
-
-
0.953266667
488.3288462
2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)...
-
ME698243
-
-
1.02795
670.4697089
35S-Methylokadaic acid 7-hexadecanoate
35S-Methylokadaic acid 7-hexadecanoate
ME698249
6442341
-
3.00265
551.346248
3beta-Acetoxy-19alpha-hydroxy-12-ursene
-
ME698250
-
-
1.169
548.4072848
(3R,7R)-1,3,7-Octanetriol
1,3,7-Octanetriol
ME698231
-
-
1.227083333
163.1336238
5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sul...
-
ME698251
-
-
5.856866667
352.0451005
5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone
-
ME698252
-
-
1.110916667
410.1001442
7-Chloro-6-demethylcepharadione B
-
ME698253
-
-
2.554616667
721.0547557
9,10,12,13-tetrabromo-stearic acid
9,10,12,13-Tetrabromo-stearic acid
ME698254
98942
-
5.707516667
634.8763611
Acenocoumarol
Acenocoumarol
ME698255
54676537
-
1.02795
748.2127039
Albanol B
Albanol B
ME698256
480819
-
1.052833333
600.1659412
alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galact...
-
ME698257
-
-
1.102616667
585.0706659
Araliacerebroside
-
ME698258
-
-
5.682616667
754.5358943
Aripiprazole
Aripiprazole
ME698259
60795
C12564
4.081266667
448.1551813
Astaxanthin glucoside
Astaxanthin glucoside
ME698260
70698921
-
1.417916667
776.4737365
Azorhodine 2G
-
ME698261
-
-
5.856866667
488.0197976
Blasticidin S
Blasticidin S
ME698262
439625
C02010
1.1773
464.2357076
C17 Sphinganine
C17 Sphinganine
ME698263
3247037
-
0.845416667
320.3151819
Candesartan
Candesartan
ME698264
2541
C07468
0.978166667
504.1740939
Carbamic acid
Carbamic acid
ME698265
277
C01563
2.828416667
140.0664715
cholesta-5,7,8(14),22E-tetraen-3-one
-
ME698266
-
-
5.649433333
798.6172339
Cholestanyl glucoside
Cholestanyl glucoside
ME698267
70699280
-
1.982116667
568.457695
Crasseride 2a
Crasseride 2a
ME698268
42607370
-
4.745033333
745.5568844
Creatinine
Creatinine
ME698226
588
C00791
1.021483333
114.0666887
Delphinidin 3-(6-p-coumaroylglucoside)-5-[6-(malon...
-
ME698269
-
-
1.01965
1044.210712
Deterrol stearate
Deterrol stearate
ME698270
57473060
-
1.169
542.39816
DG(15:0/0:0/15:0) (d5)
DG 15:0/0:0/15:0*
ME698271
-
-
1.61705
584.4721428
DG(16:0/0:0/16:0) (d5)
DG 16:0/0:0/16:0*
ME698272
-
-
1.268566667
612.5010243
DG(17:0/0:0/17:0) (d5)
DG 17:0/0:0/17:0*
ME698273
-
-
1.567266667
640.5347234
Didodecyl thiobispropanoate
Didodecyl thiobispropanoate
ME698274
31250
-
1.658533333
556.4413498
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone
-
ME698275
526189
-
7.200983333
210.0558133
Emblicanin A
Emblicanin A
ME698276
9810915
-
5.7407
783.069228
Enilconazole
Enilconazole
ME698277
37175
C18739
1.102616667
341.0195882
Erythrohydrobupropion
Erythrohydrobupropion
ME698278
44229196
-
1.260266667
259.1565402
ETF
-
ME698279
-
-
1.251966667
242.0612049
Famprofazone
Famprofazone
ME698280
3326
-
5.7573
796.5295339
Fentanyl
Fentanyl
ME698281
3345
-
2.5961
359.209809
Fluorouracil
Fluorouracil
ME698282
3385
C07649
5.798783333
153.0076495
(-)-Folicanthine
Folicanthine
ME698229
16722157
-
2.44675
766.5308085
Fukiic acid
Fukiic acid
ME698283
161871
-
1.110916667
583.0672568
Furano[2'',3'':6,7]aurone
-
ME698284
-
-
1.077733333
563.0869565
Ganglioside GA2 (d18:1/9Z-18:1)
-
ME698285
-
-
4.5542
557.3528623
Glucoconringiin
-
ME698286
-
-
5.674333333
821.0850019
Glucohesperalin
-
ME698287
-
-
1.01965
972.1907611
Glycerol 1-(5-hydroxydodecanoate)
Glycerol-1-(5-hydroxydodecanoate)
ME698288
175553
-
1.193883333
291.2153073
Glycerophosphocholine
sn-Glycero-3-phosphocholine
ME698289
657272
-
9.01805
258.1104519
Guanosine triphosphate adenosine
-
ME698290
-
-
5.674333333
795.0697154
Hydralazine acetone hydrazone
-
ME698291
-
-
7.1761
218.1398403
Isopropyl apiosylglucoside
-
ME698292
-
-
1.110916667
372.1868158
L-Olivosyl-oleandolide
L-Olivosyl-oleandolide
ME698293
443565
C11991
5.06035
558.326143
N1,N8-Diacetylspermidine
N1,N8-Diacetylspermidine
ME698296
-
-
1.268566667
231.1934544
N-[2-(1H-Indol-3-yl)ethyl]docosanamide
N-[2-(1H-Indol-3-yl)ethyl]docosanamide
ME698295
10311044
-
1.077733333
500.4589701
N-Acetyl-L-methionine
N-Acetylmethionine
ME698297
448580
C02712
2.770333333
224.0948317
Naphthalene
Naphthalene
ME698298
931
C00829
7.491383333
129.0693247
N-arachidonoyl taurine
N-Arachidonoyl taurine
ME698299
42607331
-
4.628883333
864.5264918
Nb-Hexacosanoyltryptamine
Nb-Hexacosanoyltryptamine
ME698300
10530465
-
1.069433333
539.4954173
Nb-Lignoceroyltryptamine
Nb-Lignoceroyltryptamine
ME698301
10174581
-
1.01965
528.490803
Nb-Tricosanoyltryptamine
-
ME698302
-
-
1.193883333
538.4739689
N-Decanoylglycine
N-Decanoylglycine
ME698303
1712391
-
1.376433333
230.1750977
Nefazodone
Nefazodone
ME698304
4449
C07256
1.052833333
508.1853782
Netilmicin
Netilmicin
ME698305
441306
C07657
4.297
476.3067571
N-Methylnicotinium
N-Methylnicotinium
ME698306
430
-
1.1358
355.2866566
Notoginsenoside J
-
ME698307
-
-
3.508783333
876.5328337
N-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylph...
-
ME698294
-
-
1.044533333
658.5293506
Oleic acid(d2)
Oleic acid
ME698308
-
-
4.247216667
302.3024424
Ondansetron
Ondansetron
ME698309
4595
C07325
2.645883333
311.1874345
Panaxydol linoleate
-
ME698311
-
-
1.202183333
540.4436197
PA(O-16:0/12:0)
PA O-16:0/12:0
ME698310
-
-
1.00305
1195.822082
PC(O-14:0/O-14:0)
-
ME698312
-
-
1.492583333
672.5274234
PG(O-20:0/0:0)
PG O-20:0/0:0*
ME698313
-
-
1.1773
544.3949171
PI(P-16:0/17:2(9Z,12Z))
PI P-16:0/17:2(9Z,12Z)*
ME698314
-
-
5.34245
846.5517813
Polypropylene glycol (m w 1,200-3,000)
-
ME698315
-
-
2.72055
157.0839336
Primaquine
Primaquine
ME698316
4908
C07627
1.31835
260.1745142
Quercetagetin 7-methyl ether 3-(2'''-caffeoylgluco...
-
ME698317
-
-
1.01965
896.1824847
Quercetin 3-(2''-caffeoylglucoside)-(1->2)-(6''-ma...
-
ME698318
-
-
1.02795
875.1876473
(S)C(S)S-S-Methylcysteine sulfoxide
2-amino-3-methanesulfinylpropanoic acid
ME698232
-
-
7.259066667
152.0372926
Simonin IV
-
ME698319
-
-
4.172533333
661.4131885
Sinalexin
-
ME698320
-
-
1.094316667
227.0240919
SM C16:1
SM 18:1;O2/16:1
ME698321
52931145
-
6.15555
748.6070842
SM(d18:1/26:0)
SM 18:1;O2/26:0
ME698322
44260129
-
1.086033333
885.7626737
SM(d18:2/21:0)
SM 18:2;O2/21:0
ME698323
52931187
-
1.044533333
812.6617175
Spermidine
Spermidine
ME698228
1102
C00315
0.789166667
146.165281
Spermine
Spermine
ME698227
1103
C00750
0.83895
203.2233008
Sufentanil
Sufentanil
ME698324
41693
C08022
1.044533333
409.1926096
Sulfathiazole
Sulfathiazole
ME698325
5340
C11169
2.405266667
552.0620089
Thiazopyr
Thiazopyr
ME698326
91776
-
1.061133333
429.0887665
Thiopental
Thiopental
ME698327
3000715
C07521
1.500883333
260.1433539
trans-2-trans-4-Nonadiene
trans-2-trans-4-Nonadiene
ME698328
5358327
-
1.169
355.3348987
Vignatic acid B
-
ME698329
-
-
1.1441
520.3008262
Analysis: Negative ion mode HILIC
Select
Metabolite Name
RefMet Name/Standardized Name*
WorkBenchMetabolite_ID
PubChemCompound_ID
Kegg Id
Retentiontime/index
m/z ratio
1-(2E,6E-phytadienyl)-2-(2E,6E-phytadienyl)-sn-gly...
-
ME698332
-
-
13.697
844.6341267
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobios...
-
ME698338
-
-
0.827
480.1114611
1-O-alpha-D-glucopyranosyl-(2-hexadecanoyloxy)-eic...
-
ME698339
-
-
4.618816667
751.5464339
27-nor-campestan-3beta,4beta,5alpha,6alpha,7beta,8...
-
ME698340
-
-
0.934866667
497.3122625
3-iodo-2E-acrylic acid
3-Iodo-2E-acrylic acid
ME698341
638126
-
3.440633333
178.9008032
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochro...
-
ME698342
-
-
1.316533333
617.3570086
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
ME698343
176914
-
5.440216667
208.9878063
Apraclonidine
Apraclonidine
ME698344
2216
C07668
1.200366667
225.0096876
Bradykinin hydroxyproline
Bradykinin hydroxyproline
ME698345
169947
-
5.324066667
1056.542056
Brassilexin
-
ME698346
-
-
1.9388
173.0170487
Chloramphenicol
Chloramphenicol
ME698347
5959
C00918
1.167183333
302.99395
Cyclolinopeptide F
Cyclolinopeptide F
ME698348
6398538
-
4.618816667
1104.467773
Cysteineglutathione disulfide
S-Glutathionyl-cysteine
ME698349
3080690
-
1.142283333
463.0380319
Cytosine
Cytosine
ME698350
597
C00380
2.79345
92.02550766
Dehydrocarpaine I
-
ME698351
-
-
1.001233333
513.3091738
Ecabet
Ecabet
ME698352
65781
-
0.98465
401.0710189
Echinasteroside C 15-O-sulfate
-
ME698353
-
-
1.034433333
749.3439874
Ethacrynic acid
Ethacrynic acid
ME698354
3278
-
1.0925
282.9945271
Evasterioside C
-
ME698355
-
-
1.1174
669.2955181
Feruloylcholine
Feruloylcholine
ME698331
-
-
0.83895
298.187789
Glycerol triundecanoate
TG 11:0/11:0/11:0
ME698356
83574
-
1.1174
297.2425538
Guanabenz
Guanabenz
ME698357
5702063
C07034
2.785166667
250.9861991
Guanidinosuccinic acid
Guanidinosuccinic acid
ME698358
439918
C03139
5.257683333
196.0333306
Hydroxyzine
Hydroxyzine
ME698359
3658
C07045
1.366316667
355.1580143
Kuwanon Z
-
ME698360
-
-
1.1008
629.1209025
Levamisole
Levamisole
ME698361
26879
C07070
1.158883333
203.0648751
Megalomicin B
Megalomicin B
ME698333
443561
C11986
15.86253333
953.5372987
Methylarsonite
Methylarsonite
ME698362
161491
C07295
3.66465
144.9247767
Methylpyrazine
Methylpyrazine
ME698363
7976
-
1.739683333
93.04574935
N-Decanoylglycine
N-Decanoylglycine
ME698336
1712391
-
1.376433333
230.1750977
N-Glycoloylganglioside GM2
-
ME698364
-
-
6.095683333
778.5968936
N-Methylcalystegine B2
-
ME698365
-
-
1.150583333
210.0756116
N-Nitrosothialdine
N-Nitrosothialdine
ME698366
54779
-
2.776866667
173.0212289
N-Nonanoylglycine
N-Nonanoylglycine
ME698367
10176752
-
1.4078
214.1445967
N-Undecanoylglycine
N-Undecanoylglycine
ME698368
454092
-
1.53225
242.176019
N-Undecylbenzenesulfonic acid
N-Undecylbenzenesulfonic acid
ME698369
38222
-
0.98465
311.1678292
Octafluorocyclobutane
Octafluorocyclobutane
ME698370
8263
-
12.50101667
180.9700161
Pantothenic acid
Pantothenic acid
ME698372
988
C00864
2.478166667
218.1034301
PA(P-20:0/21:0)
PA P-20:0/21:0
ME698371
-
-
6.162066667
779.5904126
Peonidin
Peonidin
ME698373
441773
C08726
1.1008
357.0130761
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
-
-
5.564683333
871.5585259
Pimozide
Pimozide
ME698375
16362
C07566
0.901666667
482.2025697
PS(20:3(8Z,11Z,14Z)/0:0)
PS 20:3(8Z,11Z,14Z)/0:0*
ME698334
-
-
11.33235
528.2724244
PS(P-20:0/17:2(9Z,12Z))
PS P-20:0/17:2(9Z,12Z)*
ME698376
-
-
4.6603
766.5377656
Pyrazinamide
Pyrazinamide
ME698377
1046
C01956
2.0882
158.0126289
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
ME698378
62106
-
2.079916667
203.0168937
S-Acetyl dihydroasparagusic acid
-
ME698379
-
-
13.51326667
230.9559836
(±)-Sulfobutanedioic acid
Sulfobutanedioic acid
ME698337
-
-
4.552433333
218.9575142
Taurine
Taurine
ME698330
1123
C00245
0.897033333
169.9860205
Terlipressin
Terlipressin
ME698380
72081
-
4.51095
1225.487344
Vignatic acid A
-
ME698335
-
-
11.25766667
552.2730195
Vinaginsenoside R3
-
ME698381
-
-
4.49435
951.5252795
Xanthosine
Xanthosine
ME698382
64959
C01762
2.992583333
283.0680545
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