#METABOLOMICS WORKBENCH dagaul_20171214_102338 DATATRACK_ID:1284 STUDY_ID:ST000922 ANALYSIS_ID:AN001511 PROJECT_ID:PR000638
VERSION 1
CREATED_ON January 22, 2018, 5:17 pm
#PROJECT
PR:PROJECT_TITLE Metabolites associated with risk perception and predator detection
PR:PROJECT_SUMMARY Blue Crab fed either mud crab or oyster diet to investigator behavior changes of
PR:PROJECT_SUMMARY mud crabs due to compounds released in blue crab urine.
PR:INSTITUTE Georgia Institute of Technology
PR:DEPARTMENT School of Chemistry and Biochemistry
PR:LABORATORY Systems Mass Spectrometry Core (SyMSC)
PR:LAST_NAME Gaul
PR:FIRST_NAME David
PR:ADDRESS 311 Ferst Drive, Atlanta, GA, 30332, USA
PR:EMAIL david.gaul@chemistry.gatech.edu
PR:PHONE 4043850377
PR:FUNDING_SOURCE NSF
#STUDY
ST:STUDY_TITLE Crab Urine Study
ST:STUDY_SUMMARY Metabolites from blue crab urine associated with different diets
ST:INSTITUTE Georgia Institute of Technology
ST:DEPARTMENT School of Chemistry and Biochemistry
ST:LABORATORY SyMSC
ST:LAST_NAME Gaul
ST:FIRST_NAME David
ST:ADDRESS 311 Ferst Drive, Atlanta, GA, 30332, USA
ST:EMAIL david.gaul@chemistry.gatech.edu
ST:PHONE 4043850377
ST:NUM_GROUPS 2
ST:TOTAL_SUBJECTS 8
#SUBJECT
SU:SUBJECT_TYPE Animal
SU:SUBJECT_SPECIES Callinectes sapidus
SU:TAXONOMY_ID 6763
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS - MA Diet:mud crab diet
SUBJECT_SAMPLE_FACTORS - MB Diet:mud crab diet
SUBJECT_SAMPLE_FACTORS - MC Diet:mud crab diet
SUBJECT_SAMPLE_FACTORS - MD Diet:mud crab diet
SUBJECT_SAMPLE_FACTORS - OA Diet:oyster diet
SUBJECT_SAMPLE_FACTORS - OB Diet:oyster diet
SUBJECT_SAMPLE_FACTORS - OC Diet:oyster diet
SUBJECT_SAMPLE_FACTORS - OD Diet:oyster diet
#COLLECTION
CO:COLLECTION_SUMMARY Urine was collected from Blue Crabs
CO:SAMPLE_TYPE Urine
CO:COLLECTION_METHOD 22-gauge needle with gentle suction
CO:COLLECTION_LOCATION Skidway Institute of Oceanography
CO:COLLECTION_FREQUENCY every other day
CO:STORAGE_CONDITIONS -20C
#TREATMENT
TR:TREATMENT_SUMMARY Blue crabs were fed mud crabs or oysters
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Dilute and shoot, urine
SP:PROCESSING_METHOD mixed 1 (sample): 5 (MeOH), centrifuged, supernatent analyzed
SP:PROCESSING_STORAGE_CONDITIONS on ice
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Basic pH HILIC method
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000
CH:COLUMN_NAME Waters Acquity BEH Amide (75 x 2.1mm, 1.7um)
CH:FLOW_GRADIENT (time, %A): 0, 5; 3, 63; 7, 63; 7.1, 5; 7.2, 0.5; 9.5, 5; 9.9,5.
CH:FLOW_RATE (time, rate (ml/min)): 0, 0.3; 3, 0.3; 7, 0.3; 7.1, 0.3; 7.2, 0.5; 9.5, 0.5;
CH:FLOW_RATE 9.9, 0.3.
CH:COLUMN_TEMPERATURE 50
CH:SOLVENT_A 10mM NaOAc, 0,05% NH4OH
CH:SOLVENT_B ACN, 0.05% NH4OH
CH:SAMPLE_INJECTION 2 ul
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:LABORATORY_NAME SyMSC
AN:OPERATOR_NAME David Gaul
AN:SOFTWARE_VERSION Xcalibur 4.0
AN:DATA_FORMAT profile
#MS
MS:MS_COMMENTS -
MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:CAPILLARY_TEMPERATURE 275 C
MS:COLLISION_ENERGY 10, 30, 50 NCE stepped
MS:COLLISION_GAS nitrogen
MS:FRAGMENTATION_METHOD HCD
MS:SPRAY_VOLTAGE 3.00 kV
MS:AUTOMATIC_GAIN_CONTROL 3.00E+6
MS:RESOLUTION_SETTING 240,000
MS:SCANNING_RANGE 70-1050
MS:MS_RESULTS_FILE ST000922_AN001511_Results.txt UNITS:peak area
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS peak area
MS_METABOLITE_DATA_START
Samples MA MB MC MD OA OB OC OD
Factors Diet:mud crab diet Diet:mud crab diet Diet:mud crab diet Diet:mud crab diet Diet:oyster diet Diet:oyster diet Diet:oyster diet Diet:oyster diet
(-)-Lupinine 7574.783461 60168.39796 4806.269402 5429.241916 10253.38914 162437.3346
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R1 1907871.953 2593008.119 2709573.237 184492.7982 1891325.632 1693174.637
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R2 137842.0091 431042.3456 279057.0783 14073.52984 551192.302 202532.0267
(2S)-2-Amino-8-hydroxyoctanoic acid_R1 4837267.709 3071387.35 4157171.367 513823.8155 3686347.065 3669414.038
(2S)-2-Amino-8-hydroxyoctanoic acid_R2 2241726.428 2671612.821 4086512.169 502584.4665 4286398.17 3059879.082
(2S)-2-Amino-8-hydroxyoctanoic acid_R3 3539756.856 3039121.751 2830329.832 782105.9023 2818363.716 2758167.123
(2S)-2-Amino-8-hydroxyoctanoic acid_R4 1362717.007 1297487.795 1487181.439 440017.9668 1140023.803 1206963.62
(3R,6R)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-methylbutanoate 21588.61772 125026.8389 8735.866005 10215.70193 16819.86161 302834.8468
(4R)-4-{[3-(2-Aminoethyl)-1H-indol-5-yl]methyl}-1,3-oxazolidin-2-one 375885.6436 15676.18374 6225.801667 52471.63388 6548.351111 7950.092422
(5E,7E)-Dodecadienal 182394.1958 652061.4437 97794.03431 69430.48406 126610.084 1574137.253
(5R,6S)-3-[(2-Aminoethyl)sulfanyl]-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 1891834.279 212808.0725 145621.2052 244644.9069 28699.4407 501308.9791
(R)-1-Aminopropan-2-ol 1274476.109 1699911.593 1191211.908 91391.82886 246657.2942 437229.2953
(S-(R*,R*))-3-((1-Carboxy-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic Acid 2241.625879 33120.69884 17959.23254 7070.361825 1488080.911 26636.40475
(S)-1-Pyrroline-5-carboxylate 186494.4913 153457.9789 246585.0874 73591.76682 572965.972 307971.0927
(S)-Carnitine 7654920.855 5271503.015 7477372.346 592424.2801 2354444.714 3800634.869
1-(4-Methoxyphenyl)piperazine 128726.7068 1581.294049 387.9631564 1240.716543 1804.219904 373.2538799
1-(beta-D-Ribofuranosyl)-1_4-dihydronicotinamide 462712.0974 448534.0299 380878.9912 650763.0748 501561.8345 844846.8319
1,3-Diisopropylbenzene 47600.52278 153763.5112 11700.24539 16541.7409 18395.36969 360855.8074
1,4-Dimethylimidazole 711314.185 628539.8594 783831.188 378229.5313 1060660.091 739374.914
1,6-Dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione 83793.7683 526349.4119 132716.9172 14411.1795 9319.425502 50826.22911
1_2_4-Trimethylbenzene 3353.250126 14276.08251 3151.272831 2515.90183 4644.807233 78966.09597
1-Hexadecanoylpyrrolidine 9134.678469 198301.4467 20614.41432 15991.23346 23736.99999 516885.1207
1-Methyladenine 71335.17937 78685.15592 97404.7013 66387.4752 135020.7117 104049.4493
1-Pyrroline-4-hydroxy-2-carboxylate 615893.0569 749807.1982 602832.0075 130888.6455 663380.8244 517333.5813
2,2,6,6-Tetramethyl-4-piperidinol 2292710.486 1893417.907 2806647.014 10118405.37 2948059.773 2458254.219
2_2'-Iminodipropanoate 208634.6566 280611.3675 318310.6278 28660.20481 415696.289 245839.6462
2_4-Dinitrophenylhydrazine 4310.230816 1673.544425 12618.00892 27582.38544 133538.2203 12069.61208
2-Amino-4-[(3-aminopropyl)amino]butanoic acid 222916.4391 386753.567 409575.3101 191068.2273 263149.9231 163038.2867
2-Amino-4-[(4-aminobutyl)amino]butanoic acid 345040.6374 373155.0968 537141.4718 161842.1449 487735.9477 375207.0907
2-Amino-4-hydroxypteridine-6-carbaldehyde 590029.5092 613868.9222 607640.4004 276620.3746 41436.86701 479595.886
2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinecarboxylic acid 98176.37407 174719.3158 63140.374 28199.84851 12999.95817 31024.21101
2-Amino-7-methyl-7,9-dihydro-1H-purine-6,8-dione 137860.368 100450.1953 129825.0631 444037.6044 113401.2217 70294.77723
2-Methylcholine 280581.3847 336061.7661 214316.2589 95224.83766 158921.6665 265753.7117
2-Methylguanosine 81869.03104 84608.87401 41733.66236 24261.33613 596082.1231 10704.17191
2-oxo-1_2-dihydroquinoline-4-carboxylate 31323.46537 189770.3169 54805.00449 15224.58547 26989.52744 34412.13112
3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine 127222.1638 461117.9298 313137.0578 4488.723431 744349.3967 410435.6395
3-[(2-Methylbutanoyl)oxy]-4-(trimethylammonio)butanoate 3371533.86 2540803.252 928673.4311 1387070.35 505950.0861 1074907.194
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 4951778.388 5557844.905 15126963.42 6807721.186 10051998.53 11270172.64
3-Dehydrocarnitine_R1 8182258.069 12326543.75 19893941.43 2227631.209 10850640.44 13084807.81
3-Dehydrocarnitine_R2 1169630.124 1477835.692 1198810.631 306047.1104 1378979.826 1318266.87
3-Dehydrocarnitine_R3 1244856.791 1475444.49 1427847.792 402752.6766 1671125.268 1088016.594
3-Dehydrocarnitine_R4 1110955.301 1333533.673 495854.6307 100120.1381 1114542.15 1163093.793
3-Guanidinopropanoate 663346.9667 257281.634 527570.1458 220847.2414 546965.279 592541.1101
3-Methylcrotonylglycine 323145.206 504202.4254 967294.8619 24311.95735 583530.024 476319.2128
4-(Heptyloxy)phenol 1117573.955 3728117.406 757976.0148 586864.4224 982829.5929 8985232.802
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol 4770361.401 5451701.871 7822457.912 2313519.201 7053173.198 6930375.062
4,4-Dimethyl-5-(methylcarbamoyloxyimino)valeronitrile 251387.1531 165194.1356 154778.0813 62117.4226 161260.4452 227745.0215
4-[(E)-2-{[1-Carboxy-3-(methylsulfinyl)propyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid 142232.2731 216916.8926 81273.14239 333.9525993 147318.0342 33344.05869
4-Aminohippuricacid 20362.9547 37417.73659 36941.34547 7886.29582 79800.66649 31868.22777
4-Amino-N'-hydroxypyrimidine-5-carboximidamide 13759.28251 13975.13988 19822.97643 302732.0189 18405.59952 21517.10866
4-Guanidinobutanal 1261504.591 1249341.447 1084058.179 7146471.787 1130004.435 1247967.76
4-Hydroxy-5-[(E)-(hydroxymethylene)amino]-6-iminio-2-imino-1,2,5,6-tetrahydropyrimidin-5-ide 107731.7844 248532.9688 104416.5623 34801.85839 16595.47297 35595.75204
4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid_R1 19631.3776 57119.77342 297267.046 5389.522938 758065.7467 524760.5248
4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid_R2 67598.02963 187000.401 161420.0551 4228.884953 579016.1637 530347.0972
4-Methylene-L-glutamate 197718.1244 177060.8948 391949.0142 39702.59057 607437.7501 477590.941
4-Methylene-L-glutamine 3530049.943 7275363.773 8027463.89 1601199.283 8000168.266 7607315.385
4-Nitroaniline 568820.6581 319388.3144 255380.1795 459854.0509 84798.56253 197574.1312
5-Methylcytosine 103877.0936 130674.4794 112601.2019 149411.7204 129299.1758 140802.4298
6-Acetamido-3-aminohexanoate 5587983.993 6975286.225 5323764.1 1148335.387 5657638.812 4573235.666
6-Acetyl-2-amino-1,7,8,9-tetrahydro-4H-pyrimido[4,5-b][1,4]diazepin-4-one 544584.2338 756810.5413 452831.1522 43823.2595 13832.49105 345687.348
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 249740.7165 129614.5701 361222.2781 197212.8156 566686.8557 187458.666
7-Aminomethyl-7-deazaguanine 58205.67206 149699.1874 121841.7951 78462.17393 102572.1148 101861.1161
7-Methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid 28752.6068 103221.3299 40336.36584 3585.75688 174875.356 15179.86088
7-Methylguanine 659938.5227 598111.3602 822388.7325 1141612.308 742757.4286 483701.6408
8-[(Carboxymethyl)amino]-8-oxooctanoic acid 6716.831222 3979.949658 54799.23458 38638.96917 221170.4138 177741.994
8-Amino-7-oxononanoate_R1 494216.0224 247120.5876 821295.5868 320781.6393 557372.1554 1031902.621
8-Amino-7-oxononanoate_R2 227619.2351 137675.3173 332696.4307 81136.308 156608.5067 231087.9609
8-Amino-7-oxononanoate_R3 109944.153 41058.56981 123020.9204 320781.6393 61170.07984 136352.7782
8-Amino-7-oxononanoate_R4 45694.92682 41687.78413 90416.10681 4344.332506 145588.4812 78395.88579
8-Oxocoformycin 68616.39841 32543.62961 38433.67417 19311.88949 526027.4018 13866.23736
Aceclidine 663522.276 619859.1891 920184.9209 542047.7002 690173.6599 649687.0983
Acetophenone_R1 4337773.366 436193.6684 437345.3097 597777.9347 181494.167 826601.5134
Acetophenone_R2 1721423.134 91749.607 284420.0143 549177.586 223383.0246 437153.1271
Acetyl-beta-methylcholine 8098241.908 9298809.02 8084207.097 3366341.484 8342681.602 9482065.124
Acetylcholine_R1 10266763.52 10628204.63 8679167.279 3118083.202 2996207.764 3750168.997
Acetylcholine_R2 10856400.11 9852316.464 7101558.902 4288977.176 6764020.24 6720220.859
Acetylcholine_R3 94562.85837 110071.0867 52546.67939 57390.06992 147440.4634 54965.77461
Acetyl-L-carnitine_R1 3917968.132 3073997.989 1850075.73 1837802.726 2142267.192 1805900.317
Acetyl-L-carnitine_R2 173775.6844 384069.0708 331931.856 27445.97818 734976.2983 319995.8528
Aciclovir 177397.2704 198515.4216 172900.8652 121012.2923 37245.52827 88624.37546
Adenine 186400.3366 113457.7332 90623.19829 50852.78868 385737.7408 171076.596
afegostat 3063467.798 4307274.829 3697921.492 833767.8205 4173132.151 2972321.961
Anhydroecgonine methyl ester 299155.7 254193.2725 210975.308 205007.0791 303962.1123 208106.2697
Arecoline 72996.84351 63021.16489 107426.6677 51634.37006 72555.41862 135783.5061
Asparaginyl-4-hydroxyproline 157357.0185 226631.0158 69781.52808 124927.5858 67895.98608 126741.978
Asulam 493615.2928 644119.2159 382395.3531 3507598.843 551621.8002 396094.7627
Benserazide 58333.65813 32094.8785 74760.24094 21515.59348 343766.712 27030.57603
Benzimidazole 62838.98861 74335.98272 95332.75095 44799.93615 101614.6791 85076.50952
Betaine 7794461.186 7573055.223 9128048.943 1268859.088 7223301.058 7764552.011
beta-Ionone 37133.05156 288182.7751 20741.41686 22163.8065 37076.84812 674916.8541
Biopterin 431977.4946 404099.3353 422250.9832 140227.3941 31219.7552 302874.5452
Butyryl-L-carnitine 1241276.177 649859.5815 280699.509 205772.0556 85489.66626 213081.1898
Caprolactam 13615406.02 12163199.91 3896028.02 35588619.97 3349557.768 3711910.291
carisoprodol 36068.57335 43463.30093 33680.18751 3096.010009 405586.9254 20233.72595
Choline_R1 2651375.438 3168592.862 3813991.044 3042458.139 1460852.296 1572686.569
Choline_R2 1315662.843 632089.0661 750780.6973 425645.9616 544622.7711 847873.8865
Cholinesulfate_R1 11958740.33 7553051.766 7318292.847 6543680.714 7588401.729 9507405.626
Cholinesulfate_R2 172572.8325 414753.5053 429093.9536 191138.5862 232849.4665 312161.6465
Creatinine 349391.0707 175612.2708 337120.8257 339732.1126 401549.1305 469854.2999
Cyprodenate_R1 1203839.329 3943823.304 907049.7844 628561.4695 1025587.451 8981381.408
Cyprodenate_R2 246242.2228 802709.4744 171709.8115 43582.58368 56833.19922 2254887.476
Cytosine_R1 275591.8409 162734.1407 277693.2899 143525.5146 1675647.149 297299.0541
Cytosine_R2 573857.0973 485310.0285 397321.1606 469536.1528 1563819.667 982995.9206
DEET 2304.028341 3679.236401 180840.4064 2283.608217 120972.9533 167085.0142
delta-Guanidinovalericacid 52967.8838 111544.7793 79840.48023 21071.5178 39662.2478 38673.17243
deoxyhypusine 57355.55212 68100.22201 54428.9951 66935.3493 54950.24824 46164.24195
Deoxyribosetriphosphate 1161497 1192810.486 671402.3364 799501.1272 344547.5769 693910.1218
Deoxyuridine 194094.0703 281521.1912 87817.2834 154069.7011 84990.32122 158463.1698
Dihydrothymine 2403532.88 5818353.09 4615308.694 610631.4788 15851079.24 6147945.129
dl-Bamethane 61451.26212 99724.07658 61922.78676 6522.5095 82727.64202 56010.88649
DL-Carnitine_R1 9997098.349 8039609.503 11294763.75 2036536.776 9041484.211 9919771.937
DL-Carnitine_R2 3072176.057 5271503.015 7331784.315 330375.1295 9764459.588 5827987.687
DL-Carnitine_R3 5327117.639 5180812.764 4714497.23 4506429.761 6635548.53 3825630.868
DL-Stachydrine_R1 72411618.82 78040078.98 88851067.41 44057274.15 92334585.99 78674965.64
DL-Stachydrine_R2 17876834.3 20834221.61 22403756.95 11797779.88 17713307.09 19948660.76
D-Phenylalanine 1485872.541 2113650.831 2305946.094 275121.956 4292022.991 1595133.495
Ectoine 15505272.92 23279355.01 19991796.94 4309390.329 24412711.34 26753609.77
Erucamide 410338.4441 3549198.229 1457792.034 598411.3045 1099060.38 13607345.25
Ethyl N-acetyl-N-butyl-beta-alaninate_R1 12782.34166 170168.5467 16933.57978 14219.46178 24124.18061 505298.5268
Ethyl N-acetyl-N-butyl-beta-alaninate_R2 21751.79327 156320.5659 67011.50743 36053.3715 21120.3164 339104.5409
formyl-isoglutamine 83722.79835 64668.09597 70184.79291 110184.6082 15205.70051 35080.71865
Gabapentin_R1 333379.1483 461881.6967 472108.3674 105761.3199 329311.6724 303682.6158
Gabapentin_R2 49827.22588 76194.61577 102516.1914 57111.85693 64426.91212 38635.32222
g-Aminobutyryl-lysine 39614.43536 75783.79509 40722.39426 5879.277364 69710.52859 48751.02149
gamma-Glutamyl-gamma-aminobutyraldehyde 33552.28891 70138.014 28102.82214 7843.419136 166960.5533 39397.61979
gamma-Glutamylleucine 916242.37 675804.8295 316597.3192 652572.1938 408627.8674 452570.4635
gamma-L-Glutamylputrescine_R1 491093.599 752932.0395 1095937.033 243916.9984 430069.8315 789190.5064
gamma-L-Glutamylputrescine_R2 24428.65494 71417.50841 20797.18172 1629.064279 66073.65743 35834.01878
gln-lys 3977.098319 5061.46017 2228.227851 117711.3582 3268.322612 2932.452169
Glycylproline 246343.9431 433511.4759 631441.4523 84758.61118 721299.8998 676326.9077
Guanine 62786.7766 58823.10253 47339.57721 27429.59757 601479.8312 15090.46612
Guvacoline 124948.1617 170727.3782 223557.5593 28169.77276 183668.1381 122325.9637
Heptanophenone 313320.6008 1145005.014 135281.8897 123399.0386 254420.0991 2464004.221
Hexanoylglycine_R1 2416795.284 2002755.692 1340854.223 1408552.037 1408487.247 1270023.432
Hexanoylglycine_R2 11426.59528 66774.47128 32985.25557 45833.75789 175680.9021 25848.42979
Hexylamine 110865.0863 126924.5423 133536.337 517475.0101 125009.9151 132206.8646
Hypoxanthine_R1 3813470.224 4434141.695 5878836.062 4618457.451 6457775.17 3400520.348
Hypoxanthine_R2 854562.0772 1361353.824 1599815.124 1562417.509 5304589.371 848602.2925
Hypusine 229346.7024 151529.5967 195111.8049 25219.83019 174840.6365 181281.9327
Imagabalin 640708.5621 738000.5197 832615.5501 219072.0486 385501.4247 393130.8217
Imidazoleacetic acid 701932.827 1466677.072 1095158.549 86454.15071 4744823.917 1724101.249
Indole;1-Benzazole 5870.066509 54091.22686 4660.793844 4937.239271 6962.656466 116708.2809
ionene 12021.94745 97133.608 6836.056124 7559.448945 10788.02792 219714.0446
Kynurenic acid 199037.439 555842.9031 142060.2989 44473.84217 37979.78548 104842.0491
L(-)-Carnitine 50545514.79 42041873.34 53641894.28 25054039.12 50471562.74 41763566.34
L-Alanyl-L-proline 90425.19116 94168.94283 84372.04791 6551.63436 112168.7344 90355.70214
Leucine_R1 9095866.746 10069092.04 13813317.57 3192892.58 13749969.68 9840174.916
Leucine_R2 387865.1696 900859.1209 1835990.769 474659.7432 3073561.582 863962.4874
L-Indospicine 134688.4958 235402.7397 306752.9229 72001.85268 42311.03285 105557.2515
Linoleoyl Ethanolamide 3511.521075 57993.5265 20276.49117 3630.662838 13341.50097 127592.7766
L-Prolinamide 171584.1438 163629.405 77262.84215 1222462.172 70081.14504 63816.6731
lys-thr 125122.8951 215913.6923 191294.3591 15220.61564 191014.4122 132642.9358
MDMA Methylene homolog 674001.5778 333569.0254 331306.8815 259031.2261 126321.5 264443.7204
mebutamate 21100.16634 157312.5105 30728.15717 1703.564371 2606.770649 1049405.298
Mercaptoethanol 193330.5481 453042.9925 418036.401 145962.9561 359543.3101 108935.7337
Methylimidazoleacetic acid_R1 515139.1755 539443.6448 3749416.894 1010438.066 1153422.001 460784.1346
Methylimidazoleaceticacid_R2 2326260.727 3305413.88 3548939.353 996469.6547 2277828.298 2720688.621
Methylimidazoleaceticacid_R3 392000.1309 260227.6679 41595.49308 34083.98566 96596.70401 168784.1451
methyprylon_R1 488307.5264 625230.8752 677831.0488 150524.1496 483930.3778 459192.5144
methyprylon_R2 112523.7815 143406.8583 127464.4822 30895.99528 146601.1623 66683.57867
methyprylon_R3 98575.63718 114292.398 154306.4278 61204.71034 151464.3451 120207.8786
N-(1-{[Methyl(2-methyl-2-propanyl)carbamoyl]amino}ethyl)-alpha-asparagine 31920.36261 183817.6289 11990.77723 31157.2986 19910.50745 26453.73093
N-(4-Carbamimidamidobutyl)acetamide 1220872.204 1077434.398 414310.8398 7328372.526 971251.7501 644155.81
N-(5-Aminopentyl)acetamide_R1 6269279.325 8096994.062 994479.5742 1531154.541 527971.8787 1863490.028
N-(5-Aminopentyl)acetamide_R2 10348.36135 62106.88686 5219.957773 1909.990534 1211.510482 6061.084742
N(6),N(6)-Dimethyladenine 187454.4661 315940.5277 352029.9279 320690.3936 631472.6052 485306.2692
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide_R1 231577.1393 708905.2478 149313.9909 725954.5135 97830.93133 116267.1081
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide_R2 105222.9438 83345.55629 77822.6461 71263.84089 78079.30576 77782.59072
N,N-Diisopropylethylamine (DIPEA) 9570332.133 4012120.606 6908794.321 96645324.84 4489954.369 6145833.99
N5-Ethyl-L-glutamine 78961.53256 99805.47817 5228.128414 196367.028 12080.11853 17190.97419
N-Acetylputrescine 13928041.97 12323747.89 3926781.026 36247994.22 1973027.389 3751356.451
N-alpha-Acetylarginine 58711.20558 150385.214 158360.5556 81250.518 155205.926 178826.7304
N-alpha-L-Acetyl-arginine 229696.6242 194681.6683 148994.2704 265147.9183 44006.00491 164666.9726
n-Amylbenzene 6207.885366 18235.97188 3023.378289 3116.339603 4356.501145 86415.20638
N-Carbamoylputrescine 111034.8417 119711.4305 77511.21991 769578.6976 62343.55032 56945.35442
n-Hexanamide_R1 2366580.678 2132784.392 2475455.271 851971.2592 1458847.087 2132388.664
n-Hexanamide_R2 1092247.45 930344.8402 992529.4455 316149.5564 797897.4898 646597.2032
n-Hexanamide 507684.4368 438179.0968 607358.6052 486798.0086 469552.7235 843212.3234
Nicotinamide 76920.87876 106253.7145 77083.67758 86603.79631 83360.29487 72826.37848
N-Methylpyridinium 20358.81612 45761.47162 59642.49372 648.6293026 118669.8406 35763.36829
N-Tridecanoylglycine 18295.64517 97905.7348 8894.270414 8548.773032 11602.56014 293366.497
N-Undecanoylglycine_R1 766369.0492 1866997.197 1168867.325 356311.2878 286967.3121 4917050.856
N-Undecanoylglycine_R2 462544.25 1475987.692 296970.6704 250672.2591 377181.4844 3735075.466
Oleoylethanolamide 4151.131619 41121.20746 22653.79126 6015.34376 13198.45235 176804.8727
Pantothenicacid(VitaminB5)_R1 171819.1824 705855.0495 484821.8828 52248.04347 1227763.844 549738.3305
Pantothenicacid(VitaminB5)_R2 16822.74548 31530.65109 32270.58129 6042.92233 83435.26058 34797.90234
Paracetamol_R1 130016.789 200202.3439 217110.7169 163252.5857 326641.39 160833.0481
Paracetamol_R2 77879.79974 88136.7423 125828.6393 51978.27002 123786.1097 115428.1453
p-cymene 3859.631594 41859.01177 3709.663875 3383.713203 4693.471913 97415.99509
PEG n10 117387.7956 237506.6998 40907.111 877408.158 38035.50035 83171.62834
PEG n5_R1 934612.5756 682702.9426 822519.3095 1223921.86 295612.5784 524935.821
PEG n5_R2 237862.8634 153332.3849 182381.0816 206230.2536 54617.88466 134670.0714
PEG n6_R1 649198.2151 1066034.573 644262.4678 1561217.712 315953.8702 824625.6903
PEG n6_R2 456557.4881 221655.6377 448548.2343 1085065.194 86569.46763 174126.6976
PEG n6_R3 456557.4881 376081.996 448548.2343 1085065.194 197398.6753 519695.641
PEG n7 163534.1062 216482.057 105822.6732 1078150.38 67673.19531 148185.9251
PEG n8 467297.4332 658599.6654 213032.3659 1638913.041 148133.1416 295394.4214
PEG n9 217039.098 327543.4058 104516.224 931329.1673 66918.10716 141489.0803
Phenacetin_R1 8643536.506 16812898.59 14326970.97 1360682.5 36878757.11 9843468.69
Phenacetin_R2 66501.31056 25848.1493 60263.05322 27623.09953 30890.19395 19507.9589
Pregabalin_R1 2832875.579 3401532.624 2307963.292 2475958.345 3655916.843 2374075.297
Pregabalin_R2 298748.707 304624.7152 381699.6156 29571.06788 297259.8458 239065.535
Prenyl-L-cysteine 841397.8861 577062.9515 554665.889 137398.3151 541970.4429 340686.0232
Proclavaminicacid 29980.75112 31919.25697 17790.48273 49901.83061 90656.99219 28639.28537
Prolylleucine 243152.9112 106793.5177 133739.541 60307.64467 44965.85789 123697.4424
Propionylcarnitine 2242937.707 1758558.778 1095516.593 633317.2018 869533.1789 928238.5113
Psilocybin 729926.0907 744820.7852 455826.9414 286925.871 151939.449 480266.9315
p-Xylene 6166.490244 43526.90924 3312.791112 4784.028204 5843.794906 93819.09487
RiboflavinB2 673382.7667 748942.8023 539492.4232 223821.6896 177111.3251 564136.9864
S_S-Dimethyl-beta-propiothetin 1615.723752 4043.034701 9728.030657 11845.15581 139999.7106 24143.52101
Sulfanilic acid 5146354.439 7909759.033 4555030.829 1051150.166 2353206.913 3876785.811
Taurine 673086.851 865192.7512 515301.5572 514289.9929 1077320.764 425487.5102
tetrahomomethionine 53794.23349 75665.4633 65433.5153 5707.650156 88727.48887 49981.09149
Tetrahydro-2-thiophenylacetic acid 36642.64281 91111.70604 100534.8799 9418.934854 127184.5416 34643.77017
tranexamic acid_R1 2711792.161 2466326.935 2314420.617 1384110.488 2146378.649 2412119.099
tranexamic acid_R2 229582.9592 313288.4653 864973.9718 344594.8941 239725.2788 678058.4458
tranexamic acid_R3 288366.9733 439466.8142 170449.3119 78916.59502 294416.8054 110616.6888
trans-Methyl dihydrojasmonate 457497.8131 1457666.495 295035.5344 247744.7901 372649.5717 3654641.817
Trigonelline_R1 42070249.98 49222596.57 63467273.19 32170156.19 66752097.09 56937641.51
Trigonelline_R2 1109556.332 244257.8637 3712309.438 448911.6985 4122071.019 654353.9361
trihomomethionine 470326.8819 258316.5327 847882.7603 265308.405 389150.2836 334454.0232
tybamate 182238.3975 404698.6208 282115.1378 4353.852504 647921.0632 132612.117
Tyramine 658370.6598 88014.16299 95741.57968 151720.5777 46392.31592 208199.4391
tyramine sulfate_R1 12016541.64 2323650.706 1973157.838 4149152.799 1107299.14 3961547.219
tyramine sulfate_R2 6322157.512 949044.9738 684605.4524 2618751.843 863456.9209 2594628.543
tyramine sulfate_R3 27230.9284 150309.8076 4194.849503 787298.5803 737672.2079 2369680.178
UNII:212JQJ15PS 8924.797698 76857.69063 6226.460986 5395.603109 8589.892244 164048.1319
UNII:6S7S02945H 1922.469058 13882.65122 7630.851938 1548.491893 4999.220284 63566.48414
UNII:BI845A018T 1285409.421 4331603.109 932547.2621 655836.4154 1075977.859 9817904.184
UNII:OG645J8RVW 674303.9163 359192.377 992638.1941 528154.2667 838764.8705 1308788.918
UNII:V18J24E25E 204334.2581 337147.9683 284336.8618 12835.35839 255257.168 165440.8495
Valerolactam 3019407.516 4929004.724 3445720.351 5636146.188 9057970.925 6321809.474
Valpromide_R1 2101778.903 1935013.333 1439267.95 608033.7707 330197.7522 662788.8954
Valpromide_R2 171786.429 519869.7314 1755172.286 62573.33098 1406279.747 299455.1328
Valpromide_R3 293329.2913 180565.8952 330908.4333 39324.729 111617.2454 100957.1609
Valyl-4-hydroxyproline 12130.01064 89696.7185 5042.870426 13558.92721 8683.399094 11542.01838
Xanthopterin-B2 272518.9431 386430.4698 115841.3581 14812.13262 809.4319044 64972.57427
Xanthurenic acid_R1 1990773.738 3321596.773 890953.3955 3504.797384 1649498.316 625181.2028
Xanthurenic acid_R2 1184229.843 2137782.033 1855113.248 125964.0447 2519794.282 970035.4989
Xanthurenic acid_R3 216368.5199 1683715.56 220950.8083 18601.38679 572012.7832 116760.8346
Xanthurenic acid_R4 66253.13758 176794.7361 143531.8915 125964.0447 1190768.217 91866.25599
Zalcitabine 339266.2809 226174.7596 226034.0012 262287.817 117210.1748 332516.958
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention index quantified m/z PubChem ID KEGG ID Formula ion Molecular Weight
(-)-Lupinine 0.874 170.15384 C10 H19 N O M+H 169.14653
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R1 3.935 190.10722 C8 H15 N O4 M+H 189.10002
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R2 4.075 190.10744 C8 H15 N O4 M+H 189.10002
(2S)-2-Amino-8-hydroxyoctanoic acid_R1 3.931 176.1281 C8 H17 N O3 M+H 175.12084
(2S)-2-Amino-8-hydroxyoctanoic acid_R2 4.451 176.12811 C8 H17 N O3 M+H 175.12084
(2S)-2-Amino-8-hydroxyoctanoic acid_R3 4.146 176.12813 C8 H17 N O3 M+H 175.12084
(2S)-2-Amino-8-hydroxyoctanoic acid_R4 4.337 176.12808 C8 H17 N O3 M+H 175.12085
(3R,6R)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-methylbutanoate 0.872 242.17485 C13 H23 N O3 M+H 241.16757
(4R)-4-{[3-(2-Aminoethyl)-1H-indol-5-yl]methyl}-1,3-oxazolidin-2-one 2.222 260.13965 C14 H17 N3 O2 M+H 259.13243
(5E,7E)-Dodecadienal 0.872 181.15857 C12 H20 O M+H 180.15127
(5R,6S)-3-[(2-Aminoethyl)sulfanyl]-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 1.124 259.07477 C10 H14 N2 O4 S M+H 258.06743
(R)-1-Aminopropan-2-ol 4.433 151.1441 C3 H9 N O 2M+H 75.06843
(S-(R*,R*))-3-((1-Carboxy-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic Acid 1.066 397.1759 C22 H24 N2 O5 M+H 396.16857
(S)-1-Pyrroline-5-carboxylate 1.852 114.05528 C5 H7 N O2 M+H 113.04801
(S)-Carnitine 4.126 162.1123 C7 H15 N O3 M+H 161.10503
1-(4-Methoxyphenyl)piperazine 3.611 193.13367 C11 H16 N2 O M+H 192.12639
1-(beta-D-Ribofuranosyl)-1_4-dihydronicotinamide 2.028 257.11343 C11 H16 N2 O5 M+H 256.10601
1,3-Diisopropylbenzene 0.878 163.14798 C12 H18 M+H 162.14073
1,4-Dimethylimidazole 3.203 97.0765 C5 H8 N2 M+H 96.06922
1,6-Dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione 1.522 194.06729 C7 H7 N5 O2 M+H 193.06001
1_2_4-Trimethylbenzene 0.874 121.1013 C9 H12 M+H 120.09402
1-Hexadecanoylpyrrolidine 0.879 310.31021 C20 H39 N O M+H 309.30291
1-Methyladenine 3.602 150.07744 C6 H7 N5 M+H 149.07018
1-Pyrroline-4-hydroxy-2-carboxylate 3.994 130.04997 C5 H7 N O3 M+H 129.04273
2,2,6,6-Tetramethyl-4-piperidinol 3.65 158.15398 C9 H19 N O M+H 157.14673
2_2'-Iminodipropanoate 3.576 162.07613 C6 H11 N O4 M+H 161.06884
2_4-Dinitrophenylhydrazine 0.958 199.04601 C6 H6 N4 O4 M+H 198.03873
2-Amino-4-[(3-aminopropyl)amino]butanoic acid 3.906 176.13921 C7 H17 N3 O2 M+H 175.1321
2-Amino-4-[(4-aminobutyl)amino]butanoic acid 3.813 190.15501 C8 H19 N3 O2 M+H 189.14773
2-Amino-4-hydroxypteridine-6-carbaldehyde 1.341 192.05162 C7 H5 N5 O2 M+H 191.04431
2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinecarboxylic acid 1.238 212.07776 C7 H9 N5 O3 M+H 211.07048
2-Amino-7-methyl-7,9-dihydro-1H-purine-6,8-dione 1.97 182.06737 C6 H7 N5 O2 M+H 181.06008
2-Methylcholine 4.511 118.12293 C6 H15 N O M+H 117.11567
2-Methylguanosine 1.869 298.11472 C11 H15 N5 O5 M+H 297.10747
2-oxo-1_2-dihydroquinoline-4-carboxylate 0.949 190.0468 C10 H7 N O3 M+H 189.04248
3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine 4.086 202.1075 C9 H15 N O4 M+H 201.10022
3-[(2-Methylbutanoyl)oxy]-4-(trimethylammonio)butanoate 3.89 246.16995 C12 H23 N O4 M+H 245.16272
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 3.814 138.05478 C7 H7 N O2 M+H 137.04751
3-Dehydrocarnitine_R1 3.772 160.09671 C7 H13 N O3 M+H 159.08943
3-Dehydrocarnitine_R2 3.672 160.09692 C7 H13 N O3 M+H 159.08944
3-Dehydrocarnitine_R3 4.071 160.09682 C7 H13 N O3 M+H 159.08944
3-Dehydrocarnitine_R4 3.562 160.09685 C7 H13 N O3 M+H 159.08943
3-Guanidinopropanoate 3.889 132.07684 C4 H9 N3 O2 M+H 131.0696
3-Methylcrotonylglycine 3.525 158.08124 C7 H11 N O3 M+H 157.07392
4-(Heptyloxy)phenol 0.872 209.15338 C13 H20 O2 M+H 208.14607
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol 3.414 196.10797 C9 H13 N3 O2 M+H 195.10074
4,4-Dimethyl-5-(methylcarbamoyloxyimino)valeronitrile 4.332 198.12373 C9 H15 N3 O2 M+H 197.11645
4-[(E)-2-{[1-Carboxy-3-(methylsulfinyl)propyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid 1.765 359.09055 C14 H18 N2 O7 S M+H 358.08343
4-Aminohippuricacid 4.203 195.07652 C9 H10 N2 O3 M+H 194.06925
4-Amino-N'-hydroxypyrimidine-5-carboximidamide 2.309 154.07234 C5 H7 N5 O M+H 153.06508
4-Guanidinobutanal 5.103 130.09767 C5 H11 N3 O M+H 129.09043
4-Hydroxy-5-[(E)-(hydroxymethylene)amino]-6-iminio-2-imino-1,2,5,6-tetrahydropyrimidin-5-ide 1.125 170.06721 C5 H7 N5 O2 M+H 169.05992
4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid_R1 2.86 368.09778 C16 H17 N O9 M+H 367.09029
4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid_R2 1.883 368.09775 C16 H17 N O9 M+H 367.0903
4-Methylene-L-glutamate 1.262 160.06044 C6 H9 N O4 M+H 159.05315
4-Methylene-L-glutamine 3.904 159.07628 C6 H10 N2 O3 M+H 158.06909
4-Nitroaniline 1.592 139.05013 C6 H6 N2 O2 M+H 138.04298
5-Methylcytosine 3.119 126.06634 C5 H7 N3 O M+H 125.0591
6-Acetamido-3-aminohexanoate 3.995 189.12329 C8 H16 N2 O3 M+H 188.11606
6-Acetyl-2-amino-1,7,8,9-tetrahydro-4H-pyrimido[4,5-b][1,4]diazepin-4-one 1.64 222.09862 C9 H11 N5 O2 M+H 221.09134
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 1.533 151.06145 C6 H6 N4 O M+H 150.05419
7-Aminomethyl-7-deazaguanine 1.854 180.08791 C7 H9 N5 O M+H 179.08063
7-Methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid 0.936 236.05516 C11 H9 N O5 M+H 235.04786
7-Methylguanine 2.442 166.07237 C6 H7 N5 O M+H 165.06509
8-[(Carboxymethyl)amino]-8-oxooctanoic acid 1.463 231.11078 C10 H17 N O5 M+H 231.11078
8-Amino-7-oxononanoate_R1 3.948 188.12817 C9 H17 N O3 M+H 187.12092
8-Amino-7-oxononanoate_R2 4.14 188.1282 C9 H17 N O3 M+H 187.1209
8-Amino-7-oxononanoate_R3 3.726 188.12817 C9 H17 N O3 M+H 187.12092
8-Amino-7-oxononanoate_R4 4.453 188.12823 C9 H17 N O3 M+H 187.12093
8-Oxocoformycin 1.548 283.10379 C11 H14 N4 O5 M+H 282.09645
Aceclidine 4.327 170.11757 C9 H15 N O2 M+H 169.11027
Acetophenone_R1 1.243 121.065 C8 H8 O M+H 120.05771
Acetophenone_R2 1.162 121.06507 C8 H8 O M+H 120.05769
Acetyl-beta-methylcholine 4.616 160.13318 C8 H17 N O2 M+H 159.12591
Acetylcholine_R1 4.537 145.1102 C7 H15 N O2 M+ 145.11021
Acetylcholine_R2 4.261 146.11748 C7 H15 N O2 M+ 145.11022
Acetylcholine_R3 3.71 146.11754 C7 H15 N O2 M+H 145.11024
Acetyl-L-carnitine_R1 4.13 204.12302 C9 H17 N O4 M+H 203.11581
Acetyl-L-carnitine_R2 4.008 204.12312 C9 H17 N O4 M+H 203.11586
Aciclovir 1.679 226.09329 C8 H11 N5 O3 M+H 225.08609
Adenine 2.322 135.05453 C5 H5 N5 M+H 135.05453
afegostat 3.704 148.09671 C6 H13 N O3 M+H 147.08947
Anhydroecgonine methyl ester 4.362 182.11754 C10 H15 N O2 M+H 181.11034
Arecoline 4.179 156.10205 C8 H13 N O2 M+H 155.09478
Asparaginyl-4-hydroxyproline 3.479 245.10852 C9 H15 N3 O5 M+H 245.10122
Asulam 0.921 231.04329 C8 H10 N2 O4 S M+H 230.036
Benserazide 2.147 258.10864 C10 H15 N3 O5 M+H 257.10127
Benzimidazole 3.41 119.06055 C7 H6 N2 M+H 118.05327
Betaine 3.906 118.08648 C5 H11 N O2 M+H 117.07917
beta-Ionone 0.876 193.15865 C13 H20 O M+H 192.15135
Biopterin 2.185 238.09375 C9 H11 N5 O3 M+H 237.08635
Butyryl-L-carnitine 3.964 232.15443 C11 H21 N O4 M+H 231.14716
Caprolactam 4.722 114.09169 C6 H11 N O M+H 113.08434
carisoprodol 3.801 261.181 C12 H24 N2 O4 M+H 260.17372
Choline_R1 4.666 104.10749 C5 H13 N O M+H 103.1002
Choline_R2 2.357 104.10745 C5 H13 N O M+ 104.10699
Cholinesulfate_R1 2.349 184.0638 C5 H13 N O4 S M+ 184.0638
Cholinesulfate_R2 1.939 184.06387 C5 H13 N O4 S M+H 183.0565
Creatinine 2.777 114.06655 C4 H7 N3 O M+H 113.05926
Cyprodenate_R1 0.869 228.19559 C13 H25 N O2 M+H 227.18837
Cyprodenate_R2 1 228.1956 C13 H25 N O2 M+H 227.18831
Cytosine_R1 2.144 112.05087 C4 H5 N3 O M+H 111.0436
Cytosine_R2 2.617 112.05087 C4 H5 N3 O M+H 111.04364
DEET 0.886 192.13812 C12 H17 N O M+H 191.13084
delta-Guanidinovalericacid 4.101 160.108 C6 H13 N3 O2 M+H 159.10073
deoxyhypusine 3.653 218.1864 C10 H23 N3 O2 M+H 217.17912
Deoxyribosetriphosphate 4.377 374.96286 C5 H13 O13 P3 M+H 373.95562
Deoxyuridine 3.485 229.08199 C9 H12 N2 O5 M+H 228.0747
Dihydrothymine 3.925 129.06589 C5 H8 N2 O2 M+H 128.05865
dl-Bamethane 4.116 210.149 C12 H19 N O2 M+H 209.14165
DL-Carnitine_R1 3.695 162.1123 C7 H15 N O3 M+H 161.10502
DL-Carnitine_R2 4.164 162.1123 C7 H15 N O3 M+H 161.10502
DL-Carnitine_R3 3.875 162.11234 C7 H15 N O3 M+H 161.10502
DL-Stachydrine_R1 3.829 144.1017 C7 H13 N O2 M+H 143.09448
DL-Stachydrine_R2 4.305 144.1017 C7 H13 N O2 M+H 143.09448
D-Phenylalanine 4.553 166.08633 C9 H11 N O2 M+H 165.07904
Ectoine 3.995 143.08138 C6 H10 N2 O2 M+H 142.07416
Erucamide 0.872 338.34134 C22 H43 N O M+H 337.33406
Ethyl N-acetyl-N-butyl-beta-alaninate_R1 0.879 216.15933 C11 H21 N O3 M+H 215.15203
Ethyl N-acetyl-N-butyl-beta-alaninate_R2 1.848 216.15958 C11 H21 N O3 M+H 215.15207
formyl-isoglutamine 3.806 175.07127 C6 H10 N2 O4 M+H 174.064
Gabapentin_R1 4.587 172.13327 C9 H17 N O2 M+H 171.126
Gabapentin_R2 4.502 172.13319 C9 H17 N O2 M+H 171.12601
g-Aminobutyryl-lysine 4.094 232.16574 C10 H21 N3 O3 M+H 231.15846
gamma-Glutamyl-gamma-aminobutyraldehyde 4.033 217.11847 C9 H16 N2 O4 M+H 216.11119
gamma-Glutamylleucine 4.329 261.14456 C11 H20 N2 O5 M+H 260.13729
gamma-L-Glutamylputrescine_R1 3.768 218.15001 C9 H19 N3 O3 M+H 217.14269
gamma-L-Glutamylputrescine_R2 4.139 218.15002 C9 H19 N3 O3 M+H 217.14264
gln-lys 3.332 275.17133 C11 H22 N4 O4 M+H 274.16402
Glycylproline 3.95 173.09218 C7 H12 N2 O3 M+H 172.08491
Guanine 1.875 152.05672 C5 H5 N5 O M+H 151.04944
Guvacoline 4.029 142.0864 C7 H11 N O2 M+H 141.07915
Heptanophenone 0.873 191.14282 C13 H18 O M+H 190.13563
Hexanoylglycine_R1 4.062 174.11252 C8 H15 N O3 M+H 173.10527
Hexanoylglycine_R2 4.231 174.11255 C8 H15 N O3 M+H 173.10526
Hexylamine 0.899 102.12817 C6 H15 N M+H 101.12088
Hypoxanthine_R1 1.724 137.0457 C5 H4 N4 O M+H 136.03848
Hypoxanthine_R2 1.633 137.0457 C5 H4 N4 O M+H 136.03845
Hypusine 3.932 234.18129 C10 H23 N3 O3 M+H 233.17402
Imagabalin 3.526 174.14883 C9 H19 N O2 M+H 173.1416
Imidazoleacetic acid 3.654 127.05032 C5 H6 N2 O2 M+H 126.04308
Indole;1-Benzazole 0.875 118.06532 C8 H7 N M+H 117.05802
ionene 0.872 175.14798 C13 H18 M+H 174.1407
Kynurenic acid 1.436 190.04977 C10 H7 N O3 M+H 189.04254
L(-)-Carnitine 4.261 162.1123 C7 H15 N O3 M+H 161.10502
L-Alanyl-L-proline 4.164 187.10782 C8 H14 N2 O3 M+H 186.10056
Leucine_R1 3.814 132.10194 C6 H13 N O2 M+H 131.09467
Leucine_R2 4.334 132.10196 C6 H13 N O2 M+H 131.09467
L-Indospicine 4.132 174.12378 C7 H15 N3 O2 M+H 173.11652
Linoleoyl Ethanolamide 0.885 324.28952 C20 H37 N O2 M+H 323.2822
L-Prolinamide 4.735 115.08698 C5 H10 N2 O M+H 114.07956
lys-thr 3.936 248.16051 C10 H21 N3 O4 M+H 247.15329
MDMA Methylene homolog 3.466 208.13318 C12 H17 N O2 M+H 207.12594
mebutamate 2.356 233.1497 C10 H20 N2 O4 M+H 232.14238
Mercaptoethanol 1.342 198.06216 C2 H6 O S 2M+ACN+H 78.01418
Methylimidazoleacetic acid_R1 3.652 109.04003 C6 H8 N2 O2 M+H 108.03256
Methylimidazoleaceticacid_R2 3.755 141.06577 C6 H8 N2 O2 M+H 140.05851
Methylimidazoleaceticacid_R3 3.506 141.06575 C6 H8 N2 O2 M+H 140.05849
methyprylon_R1 4.551 184.13329 C10 H17 N O2 M+H 183.12605
methyprylon_R2 4.172 184.13335 C10 H17 N O2 M+H 183.12604
methyprylon_R3 4.405 184.13336 C10 H17 N O2 M+H 183.12606
N-(1-{[Methyl(2-methyl-2-propanyl)carbamoyl]amino}ethyl)-alpha-asparagine 3.315 289.18698 C12 H24 N4 O4 M+H 288.1797
N-(4-Carbamimidamidobutyl)acetamide 4.488 173.13977 C7 H16 N4 O M+H 172.13251
N-(5-Aminopentyl)acetamide_R1 4.573 145.13356 C7 H16 N2 O M+H 144.1263
N-(5-Aminopentyl)acetamide_R2 4.111 145.13358 C7 H16 N2 O M+H 144.12628
N(6),N(6)-Dimethyladenine 4.052 164.09314 C7 H9 N5 M+H 163.08588
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide_R1 4.873 216.17088 C10 H21 N3 O2 M+H 215.16362
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide_R2 3.812 216.17067 C10 H21 N3 O2 M+H 215.16339
N,N-Diisopropylethylamine (DIPEA) 3.196 130.15906 C8 H19 N M+H 129.15178
N5-Ethyl-L-glutamine 4.142 174.10057 C7 H14 N2 O3 M+H 174.10057
N-Acetylputrescine 4.647 131.11787 C6 H14 N2 O M+H 130.11071
N-alpha-Acetylarginine 3.911 217.12958 C8 H16 N4 O3 M+H 216.12233
N-alpha-L-Acetyl-arginine 4.039 217.12965 C8 H16 N4 O3 M+H 216.12238
n-Amylbenzene 0.875 149.13242 C11 H16 M+H 148.12514
N-Carbamoylputrescine 4.739 132.11331 C5 H13 N3 O M+H 131.10604
n-Hexanamide_R1 4.684 116.10732 C6 H13 N O M+H 115.10005
n-Hexanamide_R2 4.558 116.10733 C6 H13 N O M+H 115.10005
n-Hexanamide 4.342 116.1073 C6 H13 N O M+H 115.10006
Nicotinamide 1.219 123.05546 C6 H6 N2 O M+H 122.04818
N-Methylpyridinium 3.408 187.12286 C6 H7 N 2M+H 93.05782
N-Tridecanoylglycine 0.872 272.22177 C15 H29 N O3 M+H 271.21451
N-Undecanoylglycine_R1 1.552 244.19083 C13 H25 N O3 M+H 243.18325
N-Undecanoylglycine_R2 0.873 244.19054 C13 H25 N O3 M+H 243.18327
Oleoylethanolamide 0.89 326.30518 C20 H39 N O2 M+H 325.2979
Pantothenicacid(VitaminB5)_R1 4.09 220.11804 C9 H17 N O5 M+H 219.11077
Pantothenicacid(VitaminB5)_R2 3.94 220.11804 C9 H17 N O5 M+H 219.11073
Paracetamol_R1 3.874 152.07062 C8 H9 N O2 M+H 151.06334
Paracetamol_R2 4.345 152.07063 C8 H9 N O2 M+H 151.06334
p-cymene 0.877 135.11678 C10 H14 M+H 134.10948
PEG n10 1.944 476.30704 C20 H42 O11 M+H 475.29973
PEG n5_R1 1.293 239.14886 C10 H22 O6 M+H 238.14164
PEG n5_R2 1.303 256.17548 M+NH4 255.1682
PEG n6_R1 1.422 283.17523 M+H 282.16798
PEG n6_R2 1.336 300.20172 M+NH4 299.19446
PEG n6_R3 1.432 300.20166 M+NH4 299.19443
PEG n7 1.192 314.21732 M+NH4 313.21004
PEG n8 1.669 388.25421 M+NH4 387.24688
PEG n9 1.82 432.28094 M+NH4 431.27352
Phenacetin_R1 4.533 180.10178 M+H 179.09451
Phenacetin_R2 3.569 180.10193 M+H 179.09465
Pregabalin_R1 3.657 160.13301 M+H 159.12587
Pregabalin_R2 4.443 159.1259 M+H 159.1259
Prenyl-L-cysteine 3.918 190.08977 M+H 189.08248
Proclavaminicacid 3.381 203.10249 M+H 202.09526
Prolylleucine 4.177 229.15485 M+H 228.14759
Propionylcarnitine 4.044 218.13869 M+H 217.13145
Psilocybin 1.156 285.09821 M+H 284.09098
p-Xylene 0.873 107.08587 M+H 106.07858
RiboflavinB2 1.656 377.14548 M+H 376.13838
S_S-Dimethyl-beta-propiothetin 4.259 135.0475 M+H 134.04022
Sulfanilic acid 1.879 174.02185 M+H 173.01463
Taurine 2.838 126.02207 M+H 125.01482
tetrahomomethionine 4.312 206.12099 M+H 205.11368
Tetrahydro-2-thiophenylacetic acid 4.102 147.04744 M+H 146.04016
tranexamic acid_R1 3.814 158.11754 M+H 157.11031
tranexamic acid_R2 4.454 158.11763 M+H 157.1103
tranexamic acid_R3 3.707 158.11761 M+H 157.11028
trans-Methyl dihydrojasmonate 0.87 227.16385 M+H 226.15662
Trigonelline_R1 3.413 137.04746 M+H 137.04751
Trigonelline_R2 3.561 18.05496 M+H 137.0475
trihomomethionine 3.525 192.10529 M+H 191.09798
tybamate 3.82 275.19662 M+H 274.18931
Tyramine 1.284 138.09132 M+H 137.08405
tyramine sulfate_R1 1.252 218.04805 M+H 217.04082
tyramine sulfate_R2 1.167 218.04807 M+H 217.04081
tyramine sulfate_R3 1.085 218.04811 M+H 217.0408
UNII:212JQJ15PS 0.875 108.09419 M+H 108.09419
UNII:6S7S02945H 0.883 212.2007 M+H 211.19342
UNII:BI845A018T 0.878 211.1691 M+H 210.16176
UNII:OG645J8RVW 4.245 241.15471 M+H 240.14744
UNII:V18J24E25E 4.548 185.12856 M+H 184.1213
Valerolactam 4.594 100.07619 M+H 99.06885
Valpromide_R1 5.445 144.13846 M+H 143.1312
Valpromide_R2 4.822 144.1384 M+H 143.1311
Valpromide_R3 4.452 144.13837 M+H 143.1311
Valyl-4-hydroxyproline 3.314 231.13397 M+H 230.1267
Xanthopterin-B2 1.118 239.07747 M+H 238.0702
Xanthurenic acid_R1 1.787 206.04471 M+H 205.03744
Xanthurenic acid_R2 0.949 206.04456 M+H 205.03746
Xanthurenic acid_R3 1.043 206.04474 M+H 205.03743
Xanthurenic acid_R4 0.883 206.0446 M+H 205.03726
Zalcitabine 3.604 212.10298 M+H 211.09574
METABOLITES_END
#END