#METABOLOMICS WORKBENCH araskind_20170619_182922 DATATRACK_ID:1055 STUDY_ID:ST000751 ANALYSIS_ID:AN001179 PROJECT_ID:PR000541 VERSION 1 CREATED_ON July 4, 2017, 1:34 pm #PROJECT PR:PROJECT_TITLE Mouse placentas-DEHP exposure PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Pregnant mice were treated with DEHP or vehicle control and placenta were PR:PROJECT_SUMMARY removed for metabolomics analysis PR:INSTITUTE University of Michigan PR:DEPARTMENT Environmental Health PR:LABORATORY Loch-Caruso Lab PR:LAST_NAME Loch-Caruso PR:FIRST_NAME Rita PR:ADDRESS Ann Arbor, MI PR:EMAIL rlc@umich.edu PR:PHONE 734-936-1256 #STUDY ST:STUDY_TITLE Mouse placentas-DEHP exposure (part II) ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Pregnant mice were treated for 14 days (from GD 0.5-13.5) with 125mg/kg/day DEHP ST:STUDY_SUMMARY or vehicle control (corn oil) via oral gavage. After the last treatment, mice ST:STUDY_SUMMARY were euthanized and placenta were removed and flash frozen in liquid nitrogen. ST:STUDY_SUMMARY Placentas were then stored at -80 celsius. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 13 #SUBJECT SU:SUBJECT_TYPE Mouse SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0018494 S00028203 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018495 S00028204 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018496 S00028205 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018497 S00028206 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018498 S00028207 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018499 S00028208 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018500 S00028209 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018501 S00028210 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018502 S00028211 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018503 S00028212 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018504 S00028213 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018505 S00028214 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018505 S00028215 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018506 S00028216 Treatment:DEHP #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00028203 S00028204 S00028205 S00028206 S00028207 S00028208 S00028209 S00028210 S00028211 S00028212 S00028213 S00028214 S00028215 S00028216 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:DEHP Treatment:DEHP Treatment:DEHP Treatment:DEHP Treatment:DEHP Treatment:DEHP Treatment:DEHP (2-AMINOETHYL)PHOSPHONIC ACID (M+NA)+ 2503 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 37517 9449 3939 15832 2451 3725 22169 2841 19061 9702 7045 1-METHYLXANTHINE (M+H)+ 2724332 1186602 2577714 2533038 2423984 2544807 1864497 2066350 2365630 2175835 2153954 2159950 2988717 2015121 1-METHYLXANTHINE (M+NA)+ 62340 28016 65044 62685 57960 61594 43924 49772 56213 55228 48083 49082 73602 51903 10-HYDROXYDECANOIC ACID (M+H)+[-H2O] 4212 16:0 LYSO PC (M+H)+ 19400000 7688998 16400000 18400000 16400000 14700000 6701100 11900000 11500000 9248905 15200000 4046390 12700000 1712895 16:0 LYSO PC (M+NA)+ 4181712 2144535 4406140 4503563 3962177 3780513 3383024 4539895 4032457 983492 635029 2139760 1510289 4007382 16:0-18:0 PC (M+H)+ 8277065 8746769 9647281 8513530 8830760 9495550 9343358 9748978 10000000 10500000 9822387 8562044 9516253 8800503 16:0-18:0 PC (M+NA)+ 52640 3236218 62045 54360 34335 2078296 50852 2955365 2692379 70084 17801 2379959 2330805 1353041 18:0 LYSO-PE (2M+H)+ 80789 59554 78602 75914 73781 49172 70994 53679 88624 44503 57189 18:0 LYSO-PE (2M+NA)+ 9143 39466 16544 29392 25422 27537 30748 26762 30824 16391 20654 9331 18:0 LYSO-PE (M+H)+ 1209025 172209 1088470 1112628 1180233 1199042 799053 876074 1078761 756482 1084608 698419 718455 780744 18:0 LYSO-PE (M+NA)+ 267563 20472 310776 261070 286792 305721 272248 259359 320318 247025 242066 209626 194912 227042 2'-DEOXYINOSINE (2M+NA)+ 3836 3810 3003 1595 6043 2531 9239 7694 2797 7357 5876 2'-DEOXYINOSINE (M+NA)+ 18514 38390 32990 17389 12500 32425 15982 28684 50149 54975 16463 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 10697 12052 21903 22648 11605 12473 18909 10713 7265 9967 7887 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 9396 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ 7891 8839 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 3881 4099 11015 3922 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+NA)+ 4488 2-HYDROXYBUTYRIC ACID (M+NA)+ 14444 6013 2-METHYLMALEIC ACID #2 (M+NA)+ 2108 2-METHYLPROPANAL OXIME (M+H)+[-H2O] 7369 9302 4166 7108 11967 20:0 LYSO PC (M+H)+ 172365 111814 106309 176648 107277 81869 20:0 LYSO PC (M+NA)+ 152041 97283 71737 92802 56773 24:0 SM (D18:1/24:0) (M+H)+ 83064 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 15323 11518 10293 4450 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ 20417 8059 34100 31074 30323 15908 36839 25266 40497 20370 24834 38057 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 5597 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 29297 13450 58553 19156 3-DEHYDROXYCARNITINE (M+H)+ 22284 23409 29889 45154 3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+ 4261 3-HYDROXY-3-METHYLGLUTARIC ACID (M+NA)+ 11043 2912 4108 6455 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 17825 16724 15625 15992 18356 23929 14290 20531 18965 5930 7934 9193 9663 6258 3-HYDROXYKYNURENINE (M+H)+ 22191 3480 7631 8558 12145 3117 3027 8672 15411 9006 10449 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 320218 109001 213909 394391 321300 193771 137389 288629 244134 122629 259893 178415 248834 202515 3-METHOXYTYROSINE (M+H)+ 2192 3-METHYLADENINE (M+H)+ 462022 3-METHYLHISTAMINE (M+H)+ 3373 3656 4732 3-PHOSPHOGLYCERIC ACID (M+H)+ 1029 1108 3-PHOSPHOGLYCERIC ACID (M+NA)+ 1969 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 7087 8179 13176 4-COUMARIC ACID (M+H)+ 1875 4-GUANIDINOBUTANOIC ACID (M+H)+ 18709 56550 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (M+H)+[-H2O] 2037 4-HYDROXY-L-PROLINE (M+H)+ 227569 199515 288930 398541 223175 143950 57997 77587 385497 4-HYDROXYPHENYLACETIC ACID (M+H)+ 10020 5'-METHYLTHIOADENOSINE (M+H)+ 56092 28206 69599 53999 57930 92390 22960 64729 50376 74882 36430 31233 42088 43501 5'-METHYLTHIOADENOSINE (M+NA)+ 5990 7435 10518 7535 8491 11896 5296 9519 8041 13421 5370 4736 5764 5-AMINOLEVULINIC ACID (M+NA)+ 8565 5-AMINOPENTANOIC ACID (M+H)+ 787273 1928552 194901 814457 376429 5-HYDROXYINDOLEACETIC ACID (M+H)+ 21306 65489 17068 24787 20947 25995 9585 21207 45658 13234 7435 2441 9820 5-HYDROXYINDOLEACETIC ACID (M+NA)+ 13205 11238 5109 5-HYDROXYTRYPTOPHAN (M+H)+ 30272 19010 25675 29700 21731 31852 9505 28540 30203 22781 6411 39120 26978 5-METHYLTETRAHYDROFOLIC ACID (M+H)+ 9940 9785 12574 8116 10072 6493 2812 6675 4523 17044 17916 5-OXOPROLINE (M+H)+ 347445 273373 278728 314473 414854 154980 226035 482313 652021 214286 195430 280608 45788 5-VALEROLACTONE (M+H)+ 1012 ACETYLCARNITINE (M+H)+ 13700000 435942 7114324 5712447 393194 4172528 674084 1845460 443363 494808 920705 ACETYLCHOLINE M+ 3421 5308 4759 5958 9244 4284 2568 16904 32617 ADENOSINE 5'-MONOPHOSPHATE #2 (M+H)+ 11994 10014 ADENOSINE 5'-MONOPHOSPHATE (2M+H)+ 3151 5636 13271 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 60023 15487 169427 206225 41942 19622 20049 10491 3421 126506 556379 ADENOSINE 5'-PHOSPHOSULFATE (M+NA)+ 1212 ADIPIC ACID (M+NA)+ 5021 5631 3470 2662 1075 1981 2051 ADP-RIBOSE (M+NA)+ 1334 ALANINE (M+H)+ 8150 ALLOPREGNANOLONE (M+H)+ 9599 6010 39181 3593 38237 39785 8592 ALLOPREGNANOLONE (M+H)+[-H2O] 76148 58533 ALLOPREGNANOLONE (M+NA)+ 1235 18783 4870 9380 5726 17509 15015 9253 ALPHA-KETO-GLUTARIC ACID (M+H)+[-H2O] 1919 ALPHA-TOCOPHEROL (M+H)+ 3364 3178 2880 5000 3006 3290 2304 2752 1813 ANDROSTERONE (M+NA)+ 1223 16173 6563 ARACHIDONYLCARNITINE (*) M+ 3035 ASPARAGINE (M+H)+ 50401 22908 26746 26316 51965 ASPARTIC ACID (M+H)+ 2944 ASPARTIC ACID (M+NA)+ 64495 44225 72328 64976 87034 10806 32131 BENZOIC ACID (M+H)+ 1657 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ 2240 6804 3300 4205 1546 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+ 29529 BIOTIN (M+H)+ 8850 9540 9153 8252 6892 BIOTIN (M+NA)+ 1255 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 311694 84737 5482 98043 15555 63862 45957 51399 5456 9636 13506 16219 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 902829 367474 60753 364093 3133 156594 BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+ 3620 6579 BIURET (M+H)+ 21621 14594 32735 23665 14694 22060 4343 2764 BUTYRYLCARNITINE (*) (M+H)+ 7287655 3406690 4214625 4924284 6772694 6613173 4424024 5962312 5497285 2204342 4379193 3789874 4065103 8720246 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+H)+ 6606 2476 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 1648 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) M+[-C6H11O6] 5984 CALCIDIOL (M+NA)+ 1228 CARNITINE (M+H)+ 75684 27552 65415 51919 73703 175423 84582 43494 36512 CHOLESTEROL (M+H)+[-H2O] 163682 381840 186737 165844 173273 153513 363578 267256 230131 253690 200625 205202 162084 161326 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 20860 54932 34718 17479 16680 34328 21902 3039 4924 CHOLINE M+ 138529 58669 87805 138969 86856 115713 9217 144233 44412 43381 123660 74834 55445 9749 CHOLINE PHOSPHATE (M+H)+ 35157 98054 23215 16974 31980 CHOLINE PHOSPHATE (M+NA)+ 13747 13685 8662 20253 11822 2967 8506 9337 20537 21898 CITRIC ACID (M+NA)+ 6626 5941 2679 4001 CITRULLINE (M+H)+ 15761 15444 17787 17802 6944 11133 40191 20555 14895 14131 11454 5441 CITRULLINE (M+NA)+ 5621 6623 CORTICOSTERONE (M+H)+ 1392 CORTICOSTERONE (M+NA)+ 3334 CREATINE (M+H)+ 142785 118657 403201 CREATININE (M+H)+ 5563 CYSTATHIONINE (M+NA)+ 1646 3561 3941 1771 1421 CYSTEIC ACID (M+H)+ 52950 60034 93741 104326 55254 72233 34715 88225 31195 81204 58120 76562 12141 CYSTINE (M+NA)+ 283908 497979 52784 46427 33136 CYTIDINE (2M+H)+ 1815 CYTIDINE (M+H)+ 3767 5561 CYTIDINE 5'-DIPHOSPHATE (M+H)+ 1019 CYTOSINE (M+NA)+ 6463 11946 30512 5454 D-GLUCOSAMINE 6-SULFATE (M+H)+ 6346 D-GLUCOSAMINE 6-SULFATE (M+H)+[-H2O] 3547 5980 5108 2145 1423 D-GLUCOSE 6-PHOSPHATE (M+K)+ 3820 3428 4334 D-GLUCOSE 6-PHOSPHATE (M+NA)+ 11907 11060 11981 5778 D-MANNOSAMINE (M+H)+ 3099 2560 9027 3172 D-MANNOSAMINE (M+H)+[-H2O] 7276898 3403885 4281712 4919640 6763038 6610011 4431396 5952453 5490750 1594188 4193907 2890526 4061146 6607273 DAMP (M+H)+ 7486 7984 3983 28284 10259 DECANOIC ACID (2M+H)+ 45691 137518 89036 81563 13051 22133 42083 DECANOIC ACID (2M+NA)+ 38131 DECANOYLCARNITINE (*) (M+H)+ 3521 5073 4177 6649 DECENOYLCARNITINE (*) (M+H)+ 38721 4233 33460 43188 13504 25094 41239 33328 45526 32254 50154 68335 DEHYDROASCORBIC ACID (M+H)+[-H2O] 42187 2216 3136 3177 DEOXYCHOLIC ACID (M+NA)+ 4628 DEOXYURIDINE (M+NA)+ 31914 132780 61498 56986 28289 66401 16743 82425 112495 55259 47688 25487 101611 20915 DEPHOSPHO-COA (M+2H)+2 8271 11590 DESMOSTEROL (M+H)+[-H2O] 62657 65520 61392 72453 59021 61992 100915 69336 97158 57157 70716 123063 63471 62694 DIETHYLSTILBESTROL (M+NA)+ 1383 4711 7362 DIHYDROOROTIC ACID (M+H)+ 21039 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+ 10819 14034 4195 4191 6184 3502 6731 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 14074 15526 1789 1548 4028 DODECENOYLCARNITINE (*) II M+ 61132 20090 46615 65849 53797 28126 121205 94459 23203 7540 108688 104550 109188 102210 DUMP (M+H)+ 68535 21290 25795 63374 54481 3321 37111 47664 31516 2946 43144 26743 DUMP (M+K)+ 1811 DUMP (M+NA)+ 1115 EICOSADIENOYLCARNITINE (*) (M+H)+ 4714 EICOSANOYLCARNITINE (*) (M+H)+ 22257 37167 26087 32222 63233 53996 EICOSENOYLCARNITINE (*) (M+H)+ 55716 101300 81312 9636 ELAIDIC ACID (M+H)+ 2352 12324 EPIANDROSTERONE (M+H)+ 2196 EPIANDROSTERONE (M+H)+[-H2O] 14762 14426 EPIANDROSTERONE (M+NA)+ 1151 10322 10178 EPIBRASSINOLIDE [ISTD] (M+H)+ 2641312 2885445 2690950 2629667 2493560 2447462 2630130 2618248 2319349 2505093 2535143 2552411 2340324 2240802 EPIBRASSINOLIDE [ISTD] (M+NA)+ 2682327 2832087 2847393 2746020 2709099 2711201 2816904 2859229 2682299 2891934 2822084 2715708 2651726 2535644 EPINEPHRINE (M+H)+[-H2O] 1406 6167 9893 8523 12172 ERUCIC ACID (M+NA)+ 1568 ESTRADIOL-17BETA (M+NA)+ 2057 ESTRONE (M+H)+ 15189 10018 20600 16026 16108 17387 21153 16354 21852 18501 15714 18806 23106 20371 FLUCYTOSINE (M+H)+ 34409 8537 39871 10267 45383 41324 21253 35176 9917 GAMMA-BUTYROLACTONE (M+H)+ 6353 4739 1808 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+ 6453 5419 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O] 6249 1347 6056 2583 6703 GAMMA-LINOLENIC ACID (M+NA)+ 6546 5344 7374 5434 26540 3762 GDPMANNOSE (M+H)+ 1376 GLUCONIC ACID (M+NA)+ 46970 43726 48907 47582 37407 52512 30880 47881 53554 58010 43663 31487 37686 7655 GLUCOSAMINE 6-PHOSPHATE (M+H)+[-H2O] 5593 GLUCOSAMINE 6-PHOSPHATE (M+NA)+ 8892 7447 GLUCOSE (2M+NA)+ 2278 5552 2488 2448 3392 2179 GLUTAMIC ACID (M+H)+ 34685 GLUTAMIC ACID (M+H)+[-H2O] 2201 2880 10105 GLUTAMINE (M+NA)+ 5463 GLUTATHIONE OXIDIZED (M+H)+ 108701 42814 170826 88583 102389 229916 12883 165497 59814 263286 70821 17783 149600 207478 GLUTATHIONE OXIDIZED (M+H2)+2 336402 258008 709001 278621 337826 895448 51536 914418 266005 1186502 272252 50212 487788 701906 GLYCEROL MYRISTATE (M+H)+ 3429 2073 GLYCEROL MYRISTATE (M+H)+[-H2O] 5961 10576 5129 9386 8397 5096 9116 4231 7622 19526 6022 9732 4427 6755 GLYCEROL MYRISTATE (M+NA)+ 36091 39936 16228 23966 21073 39011 54666 44609 48201 49775 16001 54704 50883 32790 GLYCOLITHOCHOLIC ACID (M+NA)+ 6802 10609 GLYCOLITHOCHOLIC ACID (M+NA)+[-H2O] 38416 31172 30009 30959 39141 15161 25957 GUAIFENESIN (M+H)+ 3673 3215 3236 2674 GUANIDINOACETIC ACID (M+H)+ 2892810 3946847 2438384 6156514 4023157 4708642 GUANINE (2M+NA)+ 1720 GUANINE (M+H)+ 16618 168600 114304 21084 5080 65895 29004 12906 108831 GUANOSINE (M+H)+ 4529548 1353632 2359067 2881082 2620937 3069786 2738543 2483240 2152761 2347818 2996438 1491406 3677182 4810090 GUANOSINE 5'-PHOSPHATE (M+H)+ 12194 17641 42082 22619 19995 32268 32008 8941 6249 36154 39986 HEXANOYLCARNITINE (*) M+ 1869586 654024 1269436 1607087 1805975 1268324 1072661 1636473 1210284 404339 2103312 1151468 1875750 2332398 HIPPURIC ACID (M+H)+ 68025 42128 34876 38880 43599 52061 32271 60359 47494 13909 18554 28330 21179 14600 HIPPURIC ACID (M+NA)+ 59537 37419 36217 37546 44435 52919 68533 47753 14403 24120 27914 24242 14932 HOMOCYSTINE (M+H)+ 3166 HOMOGENTISIC ACID (M+H)+ 26698 HOMOSERINE (M+NA)+ 3367 4769 2086 3584 1641 HYPOXANTHINE (M+H)+ 27500000 6868058 13600000 20700000 17500000 18800000 6420240 13600000 19800000 18400000 15600000 8193419 10700000 448646 HYPOXANTHINE (M+NA)+ 1255612 684222 912782 1032241 891700 937162 446085 786454 1006255 1091748 821796 436899 373160 238674 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 2455 INDOLE-3-ACETALDEHYDE (M+H)+ 45115 6484 39011 39063 46665 42731 20356 44586 13673 11153 17907 40282 INDOLE-3-ACETIC ACID (M+H)+ 14326 18906 INDOLE-3-ACETIC ACID (M+NA)+ 10160 6580 5981 INOSINE (M+H)+ 10900000 4507374 8337330 9470660 10300000 9708256 7066702 8044196 6129562 7947770 7083889 1523095 12100000 11000000 INOSINE (M+NA)+ 2065927 544903 774839 639934 491928 796887 757772 658927 1075847 647104 982412 432215 115974 INOSINE 5'-PHOSPHATE (M+H)+ 18663 46562 44045 23242 88319 15970 68039 16101 12837 10767 89403 INOSINE 5'-PHOSPHATE (M+NA)+ 5117 3115 7742 9281 ISO-BUTYRYLCARNITINE (*) (M+H)+ 3157013 981153 1888844 1735464 2896274 1919239 2545091 3022008 2759326 1320546 2083907 1794308 235007 1401701 ISOLEUCINE (M+H)+ 40600000 22600000 38700000 37100000 37200000 17800000 30600000 33000000 35800000 33100000 33400000 31800000 37400000 32700000 ISOLEUCINE (M+NA)+ 439464 407921 538327 522160 446377 481141 417758 450176 535402 481388 486660 474804 489291 412124 ISOVALERYLCARNITINE (*) (M+H)+ 3531334 1053913 587463 667870 1037669 980751 809512 800247 902984 1014198 2715698 890993 754247 1018807 KYNURENIC ACID (M+H)+ 9890 17789 29585 12328 16146 15146 22131 19875 4875 13214 22318 18878 25486 KYNURENINE (M+H)+ 1192321 934230 1373264 1497697 900203 1744619 337824 1030738 1530088 477132 1008396 1358111 2172837 872005 KYNURENINE (M+NA)+ 18036 18432 24690 25255 14009 27871 5624 16998 23077 7927 15811 21399 33938 15110 L-ARGININE (M+H)+ 6391 3468 5190 6613 3050 2872 11236 L-HISTIDINE (M+H)+ 11896 10726 14677 15162 22989 3860 5219 6769 24292 L-HISTIDINE (M+NA)+ 5226 3015 5540 3977 6175 3898 1522 1639 2216 2253 3906 4921 L-HISTIDINOL (M+H)+ 2229 L-METHIONINE SULFOXIMINE (M+NA)+ 3966 8065 3594 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 4306804 5283515 4707984 4535941 4419730 4518438 4777861 4913513 4386054 4858437 2721324 4495344 4410459 3777211 LAUROYLCARNITINE (M+H)+ 3373 13450 12483 13441 5011 LEUKOTRIENE B4 (M+NA)+ 10284 10761 LINOLEIC ACID (M+NA)+ 2061 LINOLEOYLCARNITINE (*) (M+H)+ 3896 LYSINE (M+H)+ 50417 16870 47019 39036 39009 52772 22826 29981 38666 42283 29325 25262 42583 66547 LYSINE (M+NA)+ 1979 6301 3201 4731 6091 2655 2952 4123 3479 2962 2427 3983 6679 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 10903 MALIC ACID (M+NA)+ 48269 3312 28339 MELATONIN (M+NA)+ 4096 METHIONINE (M+H)+ 4864581 1392059 2177210 3982050 1209095 2715676 1175972 2828458 1901539 2400951 2443604 262112 1936926 3403355 METHYL BETA-D-GALACTOSIDE (M+NA)+ 51075 98609 95042 40996 69348 65492 36612 8712 32964 24234 7612 30373 93074 52912 METHYL JASMONATE (M+NA)+ 30656 79925 7316 34166 30730 39372 38045 26427 33506 5648 35221 MEVALONIC ACID (M+NA)+[-H2O] 12022 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 1127 1603 3693 6787 N-ACETYL-ASPARTIC ACID (M+H)+ 44688 13939 96104 31269 10524 19908 47484 73443 N-ACETYL-ASPARTIC ACID (M+NA)+ 13877 25487 18161 13447 16632 15229 44159 20149 8344 8070 13171 5181 15201 15357 N-ACETYL-D-GLUCOSAMINE (M+H)+ 2445 N-ACETYL-D-GLUCOSAMINE (M+H)+[-H2O] 1011541 48581 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 5347 20564 N-ACETYL-D-TRYPTOPHAN (M+H)+ 7572 6138 10514 6998 12887 11014 10408 5489 4038 2755 5617 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 5045 3644 2177 3904 6397 3930 4604 1905 2255 N-ACETYL-DL-METHIONINE (M+H)+ 261463 64849 178998 191321 185073 186768 82520 146198 196733 138620 163025 37122 120881 119987 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 78730 18094 53362 60159 54607 51776 24339 32562 56603 35275 51736 3142 38783 30355 N-ACETYL-DL-METHIONINE (M+NA)+ 325283 81332 244543 262912 251130 273339 113802 227112 300387 209250 242843 53532 288116 32658 N-ACETYL-DL-SERINE (M+H)+ 34683 16174 23107 25943 88732 22042 10382 27250 40796 8586 84486 93861 11197 N-ACETYL-DL-SERINE (M+H)+[-H2O] 297661 63570 222445 59492 37663 11939 185627 21636 11156 134779 12308 18913 21149 N-ACETYL-GLUTAMIC ACID (M+H)+ 14566 6557 5848 6660 8549 8292 N-ACETYL-GLUTAMIC ACID (M+NA)+ 6096 9896 N-ACETYL-L-ALANINE (M+H)+[-H2O] 5880 5214 N-ACETYL-L-ALANINE (M+NA)+ 11940 100974 22244 3812 28716 19898 N-ACETYL-L-LEUCINE (M+H)+ 16667 8213 13641 12327 18197 3022 7435 13678 7517 18442 7549 9719 2480 N-ACETYL-L-LEUCINE (M+NA)+ 24113 10816 21645 20526 24984 12772 15005 25218 13187 11753 29143 15431 2014 N-ACETYL-L-PHENYLALANINE (M+H)+ 4727 7416 7408 4662 1040 N-ACETYL-L-PHENYLALANINE (M+NA)+ 9444 4609 8656 8735 8590 8838 8801 10368 5950 5026 9126 4573 4259 2886 N-ACETYLNEURAMINIC ACID (M+H)+ 9540 8558 3946 3788 N-ACETYLNEURAMINIC ACID (M+NA)+ 2832 N-ACETYLSEROTONIN (M+NA)+ 1022 N-CYCLOHEXYLFORMAMIDE (M+H)+ 9321 8248 8493 5842 7414 7250 3607 3182 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 9603 9374 9554 10534 8898 4494 5467 6403 3662 1236 N-METHYL-GLUTAMIC ACID (M+NA)+ 13120 N-METHYLNICOTINIC ACID (2M+H)+ 1145 N-METHYLNICOTINIC ACID (M+H)+ 20219 29291 N-OLEOYLGLYCINE (M+H)+ 18183 15320 19783 18334 7146 12157 N-OLEOYLGLYCINE (M+NA)+ 16873 12783 6873 N1-ACETYLSPERMINE (M+H)+ 6161 4020 1874 N6-(DELTA2-ISOPENTENYL)-ADENINE (M+H)+ 1334 NAD (M+2H)+2 3405 NAD (M+H)+ 4910 4903 3865 6704 6013 5824 1581 2217 5824 9981 NICOTINAMIDE (M+H)+ 12100000 5113413 10300000 10500000 11600000 11600000 6205811 10600000 10600000 8192256 8756451 8113759 9788116 9052609 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (M+H)+ 1142 1613 1528 5341 NICOTINAMIDE MONONUCLEOTIDE (M+H)+ 4896 1982 7274 8084 2290 3733 1364 NONANOIC ACID (M+NA)+ 7735 5073 5169 8441 7820 5884 4117 5859 4217 NORADRENALINE (M+H)+[-H2O] 2768 O-PHOSPHO-DL-SERINE (M+H)+ 1905 O-PHOSPHO-DL-SERINE (M+NA)+ 2076 OCTACOSANOIC ACID (M+H)+ 5278 1859 6969 5141 8199 OCTANOYLCARNITINE (*) (M+H)+ 5862 2488 OCTENOYLCARNITINE (*) M+ 5687 7423 OLEAMIDE (M+H)+ 90601 4477 104701 92222 93569 96726 134441 108152 35275 54114 23286 20173 10236 19507 OLEAMIDE (M+NA)+ 76971 133554 75354 24639 22159 52421 OLEIC ACID (M+H)+ 52887 1337 26119 122486 40526 63674 85248 142664 105217 40191 34781 9890 15746 2893 OLEIC ACID (M+NA)+ 2020 86046 114694 121679 73233 151886 111042 82801 14361 39357 21384 OLEOYL-GLYCEROL (M+H)+ 101145 118813 158642 93663 90498 52236 88877 82155 24937 29071 20589 128020 6555 OLEOYL-GLYCEROL (M+H)+[-H2O] 52230 66122 77794 50985 47998 26744 46161 37195 8066 16980 23562 65620 15396 OLEOYL-GLYCEROL (M+NA)+ 204273 3029 525608 348971 283295 409912 349353 739138 568118 148608 171744 120125 877147 22542 OLEOYLCARNITINE (*) (M+H)+ 13381 OPHTHALMIC ACID (M+H)+ 55549 33187 37597 45292 53226 105876 66959 52064 83455 21554 129346 113424 OROTIC ACID (M+H)+ 2241 4375 PANTOTHENIC ACID (M+H)+ 4289989 1173979 3678605 3694357 3911558 3943468 2575579 3562775 3585560 3272094 1940788 469346 893830 5180611 PANTOTHENIC ACID (M+NA)+ 2347327 693403 2265204 2222585 2241763 2406574 1636584 2232588 2241145 2155986 1690053 963552 1823980 3214134 PHENYL ACETATE (M+H)+ 7736 2037 PHENYLALANINE (M+H)+ 7127 14040 10823 8503 PHOSPHOCREATINE (M+H)+ 6328 PHTHALIC ACID (M+NA)+ 6865 8054 8305 8462 8175 11126 PIPECOLIC ACID (M+H)+ 6759 13975 79448 20737 25925 7685 50692 PREGNENOLONE (M+H)+ 5383 3680 6626 13439 4628 PREGNENOLONE (M+H)+[-H2O] 36746 14696 26633 33953 30218 27564 41251 25091 43878 12639 29153 72077 31475 27513 PREGNENOLONE (M+NA)+ 18072 2069 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 7496 PROGESTERONE (M+H)+ 24664 8361 10049 19322 37040 30191 66966 13123 31213 15363 19566 31717 37835 34216 PROGESTERONE (M+NA)+ 53611 34133 29852 48883 92192 75042 181855 35750 101713 46343 59277 96757 116942 100817 PROLINE (M+H)+ 41775 101129 25105 116989 198326 PROPIONYLCARNITINE (*) (M+H)+ 4274076 2628173 2574218 2988844 4033749 3810810 4103657 3635053 3835645 763167 2871122 7389871 6120444 7243859 PROSTAGLANDIN E2 (M+H)+ 6871 17017 PROTOPORPHYRIN (M+H)+ 12139 298044 138245 363703 1163944 706465 PUTRESCINE (M+H)+ 1378 PYRIDOXAL #2 (M+H)+[-H2O] 3507 PYRIDOXAL PHOSPHATE (2M+H)+ 7061 6052 6505 3843 10733 1674 PYRIDOXAL PHOSPHATE (M+H)+ 9816 1884 9702 11283 7619 2156 13801 5148 9632 RAFFINOSE (M+K)+ 196671 60350 78864 91059 27099 101045 6148 87837 18115 7370 11723 RAFFINOSE (M+NA)+ 263435 154003 187233 181267 214412 249843 75628 114587 185968 80944 77255 48253 93974 25840 RIBOFLAVIN (M+H)+ 57650 23202 45279 57076 52256 54576 26526 44083 57977 45246 40975 31260 63125 69516 RIBOFLAVIN (M+NA)+ 21480 9913 17625 21279 19722 20293 12203 16623 23682 19449 16422 13461 27515 28253 RIBOSE (M+NA)+ 2525 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 12112 12797 13377 14893 14778 6468 10061 7933 5711 26618 24147 S-ADENOSYLMETHIONINE (M+H)+ 1284 SALSOLINOL (M+H)+ 24352 16682 13387 3917 54089 SARCOSINE (M+H)+ 12331 1631 14715 SELENOMETHIONINE (M+H)+ 10857 13839 4156 5148 7708 14016 7873 15224 12177 30145 SERINE (M+H)+ 20538 7072 10019 9884 7066 11587 SEROTONIN (M+H)+ 33969 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 45101 14252 24856 24983 11200 19254 6456 5285 18342 12281 SPERMIDINE (M+H)+ 1141774 852970 989455 1116878 967110 1192286 423207 873640 767927 800685 713736 486723 938366 1043635 SPERMIDINE (M+NA)+ 1911 2788 SPERMINE (M+H)+ 62640 473405 66964 58895 39959 69242 14916 30381 27020 28476 20138 32486 44995 40838 SPHINGANINE (M+H)+ 5782 6783 SPHINGOSINE (M+H)+ 9045 24282 19995 17912 9323 14885 12367 10496 SPHINGOSINE (M+H)+[-H2O] 33012 3204 19163 32946 30387 29477 17933 9299 27814 14432 15856 25943 STACHYOSE (M+K)+ 69458 11489 32957 33084 63333 65687 4043 29843 39925 18411 STACHYOSE (M+NA)+ 58708 36721 57142 63031 83786 13899 34654 52909 19978 26148 14005 35436 4449 STEAROYLCARNITINE (*) (M+H)+ 363631 403801 315308 152122 78232 505431 786777 822293 779373 SUBERIC ACID (M+NA)+ 2512 SUCROSE (M+NA)+ 56204 51192 22663 80661 28118 14073 2748 9930 TAURINE (M+K)+ 21300 12132 14542 18321 14702 24778 22639 10031 7760 16530 11618 TAURINE (M+NA)+ 24395 25352 23845 26192 28227 37397 15579 18253 10038 13347 22636 TAUROCHENODEOXYCHOLIC ACID (M+H)+ 10945 22465 13141 8806 12084 7354 13436 10194 47236 TAUROCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 3863 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 12024 17812 17447 7528 5499 13782 6383 73341 13613 49569 TAUROCHOLIC ACID (M+NA)+ 39870 9195 50220 44791 22188 25739 1359653 32892 14575 15780 20761 1625596 49156 98775 TAUROLITHOCHOLIC ACID (M+H)+ 10034 2557 7560 TAUROLITHOCHOLIC ACID (M+NA)+ 16410 6989 4640 4411 TETRADECADIENOYLCARNITINE (*) M+ 4975 TETRADECENOYLCARNITINE (*) M+ 13953 38447 4810 16067 13024 9071 12981 THIAMIN MONOPHOSPHATE (M+NA)+ 1155 THREONINE (M+H)+[-H2O] 18090 9449 11880 2451 3725 1764 2841 19061 10175 7292 3993 7045 THROMBOXANE B2 (M+NA)+ 7826 THYMIDINE (M+H)+ 7989 6405 5586 4653 4416 5179 7416 6444 6423 6519 THYMIDINE (M+NA)+ 46970 43726 48907 47582 37407 52512 30880 47881 53554 58396 48629 31487 4547 7655 THYMINE (M+H)+ 16567 23270 23358 19098 22913 34407 22533 22830 35237 17574 17895 33248 31292 7281 TRYPTOPHAN (M+H)+ 5672985 2084686 5499081 6640840 5525488 5985227 3749420 4669839 5095124 4752762 2669995 3888675 6752638 7710316 TRYPTOPHAN (M+NA)+ 183841 99783 214717 234942 178808 217824 164609 180359 197157 211733 110594 137505 235120 275049 TRYPTOPHANAMIDE (M+H)+ 16298 3595 4741 7752 6229 4060 3713 3929 11545 14380 TYROSINE (M+H)+ 7552099 7271082 5842846 6255173 6892540 5263754 5147646 7338738 5163001 6095553 5333605 6618525 7885471 TYROSINE (M+NA)+ 76123 50153 87388 74256 61868 72770 70493 49625 63103 29171 65112 80591 43239 103487 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 56862 26922 49468 46803 52796 57409 34381 16464 12992 12058 7679 11468 41732 42706 URACIL (M+H)+ 90679 37472 63810 54917 16768 1899 25827 40878 13417 9891 12846 69125 26052 URACIL 5-CARBOXYLIC ACID (M+H)+ 19113 11541 7320 1761 6042 4412 2100 URIC ACID (M+H)+ 151395 204620 154415 122398 212837 287896 104176 171163 225408 197425 117224 URIDINE (M+H)+ 316619 236720 106656 188979 270315 144155 167080 205737 182007 197661 120324 118036 URIDINE (M+NA)+ 277511 144907 271897 280007 223137 282898 181572 200500 311862 196791 264679 275974 68890 158266 URIDINE-5-MONOPHOSPHATE (2M+NA)+ 1184 URIDINE-5-MONOPHOSPHATE (M+H)+ 7889 14718 36944 18908 14133 23728 6566 5212 2035 20814 32501 URSODIOL (M+NA)+ 43402 33887 31098 15401 27501 47080 45801 31116 20126 23062 33165 59133 30235 84960 VALINE (M+H)+ 1783772 1274943 2274491 493865 1654246 1636114 453022 194901 1102809 662716 29407 230679 2244414 1184278 VALINE (M+NA)+ 1972 23820 89956 14703 30403 38665 16108 15396 26064 16983 52637 26074 VITAMIN B12 (M+2H)+2 68609 12362 41744 38381 38842 51332 3718 41160 26490 47369 35313 2548 44533 52386 VITAMIN B12 (M+2NA)+2 15335 5294 14896 11493 10490 14407 13362 10089 20088 11153 14952 14016 XANTHINE (M+H)+ 5169603 2026680 3366943 3127375 4419191 4157900 2823581 3434483 6054878 2069604 4559654 2962895 1954981 1048242 XANTHOSINE (M+H)+ 183556 59014 XANTHURENIC ACID (M+H)+ 1048 ZEATIN [ISTD] (M+H)+ 605830 759568 647985 635783 613169 632249 712308 656315 282494 657006 554255 116929 391356 583376 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (2-AMINOETHYL)PHOSPHONIC ACID (M+NA)+ 125.024 0.873 339 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 101.0472 0.983 535 1-METHYLXANTHINE (M+H)+ 166.0476 2.529 80220 1-METHYLXANTHINE (M+NA)+ 166.0465 2.526 80220 10-HYDROXYDECANOIC ACID (M+H)+[-H2O] 188.1413 13.57 6991989 16:0 LYSO PC (M+H)+ 495.3331 22.279 460602 16:0 LYSO PC (M+NA)+ 495.3321 22.278 460602 16:0-18:0 PC (M+H)+ 761.596 25.575 18631368 16:0-18:0 PC (M+NA)+ 761.5973 25.542 18631368 18:0 LYSO-PE (2M+H)+ 481.3112 22.68 9547068 18:0 LYSO-PE (2M+NA)+ 481.3095 22.68 9547068 18:0 LYSO-PE (M+H)+ 481.3181 22.681 9547068 18:0 LYSO-PE (M+NA)+ 481.3178 22.677 9547068 2'-DEOXYINOSINE (2M+NA)+ 252.089 2.1 65058 2'-DEOXYINOSINE (M+NA)+ 252.0894 2.1 65058 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 141.0178 0.613 1015 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 141.0181 0.622 1015 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ 118.0638 3.533 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 150.0322 3.427 11427 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+NA)+ 150.0373 3.408 11427 2-HYDROXYBUTYRIC ACID (M+NA)+ 104.0488 1.772 11266 2-METHYLMALEIC ACID #2 (M+NA)+ 130.0292 2.435 643798 2-METHYLPROPANAL OXIME (M+H)+[-H2O] 87.0677 0.964 9023 20:0 LYSO PC (M+H)+ 551.3964 23.002 24779473 20:0 LYSO PC (M+NA)+ 551.3985 22.988 24779473 24:0 SM (D18:1/24:0) (M+H)+ 814.7089 27.899 44260127 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.3446 22.787 65094 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ 182.0589 3.852 440177 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 103.0639 1.819 64956 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 172.0339 0.971 439774 3-DEHYDROXYCARNITINE (M+H)+ 145.1104 0.701 725 3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+ 162.0533 1.756 1662 3-HYDROXY-3-METHYLGLUTARIC ACID (M+NA)+ 162.052 1.65 1662 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.0373 4.85 101 3-HYDROXYKYNURENINE (M+H)+ 224.0787 1.235 11811 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 359.2684 16.106 71464535 3-METHOXYTYROSINE (M+H)+ 211.0812 1.945 9307 3-METHYLADENINE (M+H)+ 149.0702 0.946 1673 3-METHYLHISTAMINE (M+H)+ 125.0936 0.545 69520 3-PHOSPHOGLYCERIC ACID (M+H)+ 185.9909 0.639 439183 3-PHOSPHOGLYCERIC ACID (M+NA)+ 185.9946 0.605 439183 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 145.0749 1.754 18189 4-COUMARIC ACID (M+H)+ 164.0494 6.981 637542 4-GUANIDINOBUTANOIC ACID (M+H)+ 145.0879 0.704 500 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (M+H)+[-H2O] 154.0632 3.875 62348 4-HYDROXY-L-PROLINE (M+H)+ 131.0578 0.72 440015 4-HYDROXYPHENYLACETIC ACID (M+H)+ 152.0456 4.619 127 5'-METHYLTHIOADENOSINE (M+H)+ 297.0912 4.554 439176 5'-METHYLTHIOADENOSINE (M+NA)+ 297.0914 4.556 439176 5-AMINOLEVULINIC ACID (M+NA)+ 131.0562 0.68 137 5-AMINOPENTANOIC ACID (M+H)+ 117.077 0.781 138 5-HYDROXYINDOLEACETIC ACID (M+H)+ 191.0601 4.286 1826 5-HYDROXYINDOLEACETIC ACID (M+NA)+ 191.062 4.271 1826 5-HYDROXYTRYPTOPHAN (M+H)+ 220.0826 1.798 439280 5-METHYLTETRAHYDROFOLIC ACID (M+H)+ 459.1894 3.725 9825434 5-OXOPROLINE (M+H)+ 129.0416 1.196 7405 5-VALEROLACTONE (M+H)+ 100.0512 2.089 10953 ACETYLCARNITINE (M+H)+ 203.116 0.929 18230 ACETYLCHOLINE M+ 146.1171 3.953 187 ADENOSINE 5'-MONOPHOSPHATE #2 (M+H)+ 347.0599 1.268 6083 ADENOSINE 5'-MONOPHOSPHATE (2M+H)+ 347.0564 0.939 6083 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.064 0.929 6083 ADENOSINE 5'-PHOSPHOSULFATE (M+NA)+ 427.0188 0.665 10238 ADIPIC ACID (M+NA)+ 146.0579 3.58 196 ADP-RIBOSE (M+NA)+ 559.0706 0.64 33576 ALANINE (M+H)+ 89.0478 1.204 5950 ALLOPREGNANOLONE (M+H)+ 318.2567 20.869 92787 ALLOPREGNANOLONE (M+H)+[-H2O] 318.2549 20.924 92787 ALLOPREGNANOLONE (M+NA)+ 318.255 20.803 92787 ALPHA-KETO-GLUTARIC ACID (M+H)+[-H2O] 146.0214 0.857 51 ALPHA-TOCOPHEROL (M+H)+ 430.38 24.58 14985 ANDROSTERONE (M+NA)+ 290.2235 19.763 5879 ARACHIDONYLCARNITINE (*) M+ 504.4145 23.504 101431140 ASPARAGINE (M+H)+ 132.0509 0.669 6267 ASPARTIC ACID (M+H)+ 133.0357 0.606 5960 ASPARTIC ACID (M+NA)+ 133.0349 0.646 5960 BENZOIC ACID (M+H)+ 122.0377 4.988 243 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ 240.1223 0.713 112072 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+ 240.1266 0.666 112072 BIOTIN (M+H)+ 244.0915 6.334 11966127 BIOTIN (M+NA)+ 244.0915 6.346 11966127 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2774 23.083 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2791 23.113 8343 BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+ 498.1005 0.955 90657696 BIURET (M+H)+ 103.0379 0.796 7913 BUTYRYLCARNITINE (*) (M+H)+ 231.1482 2.954 213144 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+H)+ 643.4908 23.197 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 643.4911 23.147 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) M+[-C6H11O6] 643.4988 23.185 46891735 CALCIDIOL (M+NA)+ 400.3319 22.649 5283731 CARNITINE (M+H)+ 161.1024 0.614 10917 CHOLESTEROL (M+H)+[-H2O] 386.356 24.655 5997 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 466.3111 23.869 65076 CHOLINE M+ 104.1079 0.608 305 CHOLINE PHOSPHATE (M+H)+ 183.0656 0.659 1014 CHOLINE PHOSPHATE (M+NA)+ 183.0642 0.604 1014 CITRIC ACID (M+NA)+ 192.0255 0.874 311 CITRULLINE (M+H)+ 175.0964 0.68 9750 CITRULLINE (M+NA)+ 175.093 0.663 9750 CORTICOSTERONE (M+H)+ 346.2077 15.202 5753 CORTICOSTERONE (M+NA)+ 346.21 15.198 5753 CREATINE (M+H)+ 131.0713 0.742 586 CREATININE (M+H)+ 113.0595 0.479 588 CYSTATHIONINE (M+NA)+ 222.0685 0.641 439258 CYSTEIC ACID (M+H)+ 187.0147 0.659 72886 CYSTINE (M+NA)+ 240.023 0.724 6857538 CYTIDINE (2M+H)+ 243.0847 0.681 6175 CYTIDINE (M+H)+ 243.0807 0.687 6175 CYTIDINE 5'-DIPHOSPHATE (M+H)+ 403.0187 0.704 6132 CYTOSINE (M+NA)+ 111.0417 0.721 597 D-GLUCOSAMINE 6-SULFATE (M+H)+ 259.0325 0.694 3330962 D-GLUCOSAMINE 6-SULFATE (M+H)+[-H2O] 259.0377 0.644 3330962 D-GLUCOSE 6-PHOSPHATE (M+K)+ 260.0334 0.747 5958 D-GLUCOSE 6-PHOSPHATE (M+NA)+ 260.0281 0.763 5958 D-MANNOSAMINE (M+H)+ 179.0793 0.694 3034366 D-MANNOSAMINE (M+H)+[-H2O] 179.0827 0.674 3034366 DAMP (M+H)+ 331.0667 1.212 12599 DECANOIC ACID (2M+H)+ 172.1456 22.871 2969 DECANOIC ACID (2M+NA)+ 172.144 22.804 2969 DECANOYLCARNITINE (*) (M+H)+ 315.2449 15.122 11953821 DECENOYLCARNITINE (*) (M+H)+ 313.2262 13.744 57357170 DEHYDROASCORBIC ACID (M+H)+[-H2O] 174.0148 0.695 440667 DEOXYCHOLIC ACID (M+NA)+ 392.2881 21.659 222528 DEOXYURIDINE (M+NA)+ 228.0754 1.7 13712 DEPHOSPHO-COA (M+2H)+2 687.1524 3.82 444485 DESMOSTEROL (M+H)+[-H2O] 384.34 24.228 439577 DIETHYLSTILBESTROL (M+NA)+ 268.148 18.803 448537 DIHYDROOROTIC ACID (M+H)+ 158.0308 0.901 1149667 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+ 691.5192 24.735 445468 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 568.5054 26.124 644078 DODECENOYLCARNITINE (*) II M+ 342.2652 16.779 53481671 DUMP (M+H)+ 308.0377 0.989 65063 DUMP (M+K)+ 308.0444 1.119 65063 DUMP (M+NA)+ 308.0428 1.047 65063 EICOSADIENOYLCARNITINE (*) (M+H)+ 451.3579 21.635 71464509 EICOSANOYLCARNITINE (*) (M+H)+ 455.3885 22.002 53477833 EICOSENOYLCARNITINE (*) (M+H)+ 453.3838 21.841 71464507 ELAIDIC ACID (M+H)+ 282.2599 22.968 637517 EPIANDROSTERONE (M+H)+ 290.2208 18.373 441302 EPIANDROSTERONE (M+H)+[-H2O] 290.2242 18.394 441302 EPIANDROSTERONE (M+NA)+ 290.224 18.389 441302 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.3465 19.949 115196 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.3466 19.95 115196 EPINEPHRINE (M+H)+[-H2O] 183.0896 0.767 5816 ERUCIC ACID (M+NA)+ 338.3212 23.505 5281116 ESTRADIOL-17BETA (M+NA)+ 272.1808 16.396 5757 ESTRONE (M+H)+ 270.1607 16.418 5870 FLUCYTOSINE (M+H)+ 129.035 0.748 3366 GAMMA-BUTYROLACTONE (M+H)+ 86.0371 2.056 7302 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+ 250.0599 0.978 123938 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O] 250.0627 0.945 123938 GAMMA-LINOLENIC ACID (M+NA)+ 278.2238 22.845 5280933 GDPMANNOSE (M+H)+ 605.0785 0.921 18396 GLUCONIC ACID (M+NA)+ 196.0587 0.682 10690 GLUCOSAMINE 6-PHOSPHATE (M+H)+[-H2O] 259.0485 0.679 439217 GLUCOSAMINE 6-PHOSPHATE (M+NA)+ 259.0429 0.709 439217 GLUCOSE (2M+NA)+ 180.0642 0.673 5793 GLUTAMIC ACID (M+H)+ 147.0506 0.777 33032 GLUTAMIC ACID (M+H)+[-H2O] 147.0545 0.628 33032 GLUTAMINE (M+NA)+ 146.0681 0.605 5961 GLUTATHIONE OXIDIZED (M+H)+ 612.1504 1.371 65359 GLUTATHIONE OXIDIZED (M+H2)+2 612.1448 1.373 65359 GLYCEROL MYRISTATE (M+H)+ 302.2423 22.134 79050 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2455 22.084 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2446 22.09 79050 GLYCOLITHOCHOLIC ACID (M+NA)+ 433.3261 21.611 115245 GLYCOLITHOCHOLIC ACID (M+NA)+[-H2O] 433.3261 21.423 115245 GUAIFENESIN (M+H)+ 198.0861 7.64 3516 GUANIDINOACETIC ACID (M+H)+ 117.0556 0.649 763 GUANINE (2M+NA)+ 151.0493 0.768 764 GUANINE (M+H)+ 151.049 0.894 764 GUANOSINE (M+H)+ 283.0932 1.835 6802 GUANOSINE 5'-PHOSPHATE (M+H)+ 363.06 0.967 6804 HEXANOYLCARNITINE (*) M+ 260.1881 7.151 3246939 HIPPURIC ACID (M+H)+ 179.0605 4.846 464 HIPPURIC ACID (M+NA)+ 179.0596 4.854 464 HOMOCYSTINE (M+H)+ 268.0523 0.689 10010 HOMOGENTISIC ACID (M+H)+ 168.0411 2.098 780 HOMOSERINE (M+NA)+ 119.0586 0.607 12647 HYPOXANTHINE (M+H)+ 136.0371 1.096 790 HYPOXANTHINE (M+NA)+ 136.0376 1.095 790 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 236.1036 12.861 10444113 INDOLE-3-ACETALDEHYDE (M+H)+ 159.0695 1.801 800 INDOLE-3-ACETIC ACID (M+H)+ 175.0652 8.49 802 INDOLE-3-ACETIC ACID (M+NA)+ 175.0641 8.488 802 INOSINE (M+H)+ 268.0818 1.836 6021 INOSINE (M+NA)+ 268.0811 1.709 6021 INOSINE 5'-PHOSPHATE (M+H)+ 348.0458 0.969 8582 INOSINE 5'-PHOSPHATE (M+NA)+ 348.0447 0.969 8582 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1486 2.826 168379 ISOLEUCINE (M+H)+ 131.0949 1.6 6306 ISOLEUCINE (M+NA)+ 131.0939 1.603 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1638 4.57 169235 KYNURENIC ACID (M+H)+ 189.044 4.972 3845 KYNURENINE (M+H)+ 208.0853 2.214 161166 KYNURENINE (M+NA)+ 208.0845 2.213 161166 L-ARGININE (M+H)+ 174.1109 0.605 6322 L-HISTIDINE (M+H)+ 155.0692 0.593 6274 L-HISTIDINE (M+NA)+ 155.069 0.601 6274 L-HISTIDINOL (M+H)+ 141.0908 0.406 165271 L-METHIONINE SULFOXIMINE (M+NA)+ 180.0591 0.605 89034 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0851 3.647 16217285 LAUROYLCARNITINE (M+H)+ 343.2712 17.752 168381 LEUKOTRIENE B4 (M+NA)+ 336.2271 20.822 5280492 LINOLEIC ACID (M+NA)+ 280.2365 18.365 5280450 LINOLEOYLCARNITINE (*) (M+H)+ 423.3281 20.882 6450015 LYSINE (M+H)+ 146.1052 0.53 5962 LYSINE (M+NA)+ 146.1049 0.54 5962 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 168.0421 2.098 86957 MALIC ACID (M+NA)+ 134.0217 0.747 222656 MELATONIN (M+NA)+ 232.1225 8.946 896 METHIONINE (M+H)+ 149.0501 0.978 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.0767 0.886 94214 METHYL JASMONATE (M+NA)+ 224.1427 16.042 5281929 MEVALONIC ACID (M+NA)+[-H2O] 148.0721 1.477 439230 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 169.0854 0.603 64969 N-ACETYL-ASPARTIC ACID (M+H)+ 175.0472 0.973 65065 N-ACETYL-ASPARTIC ACID (M+NA)+ 175.0492 0.973 65065 N-ACETYL-D-GLUCOSAMINE (M+H)+ 221.0895 0.689 446101 N-ACETYL-D-GLUCOSAMINE (M+H)+[-H2O] 221.0937 0.675 446101 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 221.0868 0.694 446101 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.1026 8.015 439917 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 246.1043 8.023 439917 N-ACETYL-DL-METHIONINE (M+H)+ 191.0628 4.106 448580 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 191.0605 4.096 448580 N-ACETYL-DL-METHIONINE (M+NA)+ 191.0632 4.109 448580 N-ACETYL-DL-SERINE (M+H)+ 147.0527 0.842 65249 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0523 0.948 65249 N-ACETYL-GLUTAMIC ACID (M+H)+ 189.062 1.299 185 N-ACETYL-GLUTAMIC ACID (M+NA)+ 189.0608 1.304 185 N-ACETYL-L-ALANINE (M+H)+[-H2O] 131.0584 1.397 88064 N-ACETYL-L-ALANINE (M+NA)+ 131.0558 1.432 88064 N-ACETYL-L-LEUCINE (M+H)+ 173.105 7.244 75619 N-ACETYL-L-LEUCINE (M+NA)+ 173.1056 7.248 75619 N-ACETYL-L-PHENYLALANINE (M+H)+ 207.092 7.786 74839 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.0925 7.787 74839 N-ACETYLNEURAMINIC ACID (M+H)+ 309.1006 0.774 444885 N-ACETYLNEURAMINIC ACID (M+NA)+ 309.1052 0.681 444885 N-ACETYLSEROTONIN (M+NA)+ 218.1085 5.004 903 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.0998 7.986 13017 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 127.1001 7.979 13017 N-METHYL-GLUTAMIC ACID (M+NA)+ 161.0657 1.889 439377 N-METHYLNICOTINIC ACID (2M+H)+ 137.0472 0.655 5570 N-METHYLNICOTINIC ACID (M+H)+ 137.0485 0.68 5570 N-OLEOYLGLYCINE (M+H)+ 339.2839 22.653 6436908 N-OLEOYLGLYCINE (M+NA)+ 339.2832 22.554 6436908 N1-ACETYLSPERMINE (M+H)+ 244.2267 0.525 916 N6-(DELTA2-ISOPENTENYL)-ADENINE (M+H)+ 203.1158 7.955 92180 NAD (M+2H)+2 663.0964 1.007 5893 NAD (M+H)+ 663.1064 1.006 5893 NICOTINAMIDE (M+H)+ 122.0467 1.104 936 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (M+H)+ 664.1043 1.009 440334 NICOTINAMIDE MONONUCLEOTIDE (M+H)+ 334.0575 0.698 14180 NONANOIC ACID (M+NA)+ 158.1315 13.265 8158 NORADRENALINE (M+H)+[-H2O] 169.0737 0.581 951 O-PHOSPHO-DL-SERINE (M+H)+ 185.0093 0.656 106 O-PHOSPHO-DL-SERINE (M+NA)+ 185.0086 0.73 106 OCTACOSANOIC ACID (M+H)+ 424.4347 23.46 10470 OCTANOYLCARNITINE (*) (M+H)+ 287.2111 11.57 123701 OCTENOYLCARNITINE (*) M+ 286.204 9.569 71464472 OLEAMIDE (M+H)+ 281.2691 22.643 5283387 OLEAMIDE (M+NA)+ 281.2704 22.636 5283387 OLEIC ACID (M+H)+ 282.2543 22.514 445639 OLEIC ACID (M+NA)+ 282.2538 22.506 445639 OLEOYL-GLYCEROL (M+H)+ 356.2927 22.657 5319879 OLEOYL-GLYCEROL (M+H)+[-H2O] 356.2927 22.662 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2936 22.691 5319879 OLEOYLCARNITINE (*) (M+H)+ 425.3445 21.224 6441392 OPHTHALMIC ACID (M+H)+ 289.1252 1.225 7018721 OROTIC ACID (M+H)+ 156.0179 0.849 967 PANTOTHENIC ACID (M+H)+ 219.1134 3.316 6613 PANTOTHENIC ACID (M+NA)+ 219.1131 3.316 6613 PHENYL ACETATE (M+H)+ 136.0515 3.824 999 PHENYLALANINE (M+H)+ 165.078 2.426 6140 PHOSPHOCREATINE (M+H)+ 211.0396 0.919 9548602 PHTHALIC ACID (M+NA)+ 166.0265 4.885 1017 PIPECOLIC ACID (M+H)+ 129.077 0.905 849 PREGNENOLONE (M+H)+ 316.2399 20.357 8955 PREGNENOLONE (M+H)+[-H2O] 316.2397 20.357 8955 PREGNENOLONE (M+NA)+ 316.2361 20.283 8955 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 162.1019 0.68 83228 PROGESTERONE (M+H)+ 314.2253 19.712 5994 PROGESTERONE (M+NA)+ 314.2296 19.712 5994 PROLINE (M+H)+ 115.0651 0.783 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1316 1.652 107738 PROSTAGLANDIN E2 (M+H)+ 352.2262 16.868 5280360 PROTOPORPHYRIN (M+H)+ 562.2608 22.973 4971 PUTRESCINE (M+H)+ 88.1001 0.513 1045 PYRIDOXAL #2 (M+H)+[-H2O] 167.0601 2.069 1050 PYRIDOXAL PHOSPHATE (2M+H)+ 247.0198 1.279 1051 PYRIDOXAL PHOSPHATE (M+H)+ 247.0231 1.276 1051 RAFFINOSE (M+K)+ 504.1604 0.697 439242 RAFFINOSE (M+NA)+ 504.1599 0.698 439242 RIBOFLAVIN (M+H)+ 376.1422 7.687 493570 RIBOFLAVIN (M+NA)+ 376.1423 7.687 493570 RIBOSE (M+NA)+ 150.0538 0.68 5779 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1202 1.522 439155 S-ADENOSYLMETHIONINE (M+H)+ 398.1298 0.612 34755 SALSOLINOL (M+H)+ 179.0932 1.367 9158 SARCOSINE (M+H)+ 89.046 0.759 1088 SELENOMETHIONINE (M+H)+ 196.9974 1.309 105024 SERINE (M+H)+ 105.0414 0.937 617 SEROTONIN (M+H)+ 176.0941 1.801 5202 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1015 0.649 439285 SPERMIDINE (M+H)+ 145.1583 0.504 1102 SPERMIDINE (M+NA)+ 145.1566 0.535 1102 SPERMINE (M+H)+ 202.2159 0.491 1103 SPHINGANINE (M+H)+ 301.2934 20.59 644260 SPHINGOSINE (M+H)+ 299.2816 20.199 5280335 SPHINGOSINE (M+H)+[-H2O] 299.2812 20.284 5280335 STACHYOSE (M+K)+ 666.2121 0.703 439531 STACHYOSE (M+NA)+ 666.2149 0.703 439531 STEAROYLCARNITINE (*) (M+H)+ 427.3592 21.621 52922056 SUBERIC ACID (M+NA)+ 174.0917 8.343 10457 SUCROSE (M+NA)+ 342.11 0.743 5988 TAURINE (M+K)+ 125.0149 0.604 1123 TAURINE (M+NA)+ 125.0131 0.604 1123 TAUROCHENODEOXYCHOLIC ACID (M+H)+ 499.2959 20.276 387316 TAUROCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 499.3034 20.091 387316 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 499.3006 20.236 387316 TAUROCHOLIC ACID (M+NA)+ 515.292 18.252 6675 TAUROLITHOCHOLIC ACID (M+H)+ 483.3078 21.82 439763 TAUROLITHOCHOLIC ACID (M+NA)+ 483.3095 21.851 439763 TETRADECADIENOYLCARNITINE (*) M+ 368.2799 17.807 53481681 TETRADECENOYLCARNITINE (*) M+ 370.2974 18.902 22833575 THIAMIN MONOPHOSPHATE (M+NA)+ 344.0645 0.846 3382778 THREONINE (M+H)+[-H2O] 119.0578 0.911 6288 THROMBOXANE B2 (M+NA)+ 370.2326 16.655 5283137 THYMIDINE (M+H)+ 242.0901 2.78 5789 THYMIDINE (M+NA)+ 242.0902 2.783 5789 THYMINE (M+H)+ 126.041 1.718 1135 TRYPTOPHAN (M+H)+ 204.0859 3.648 6305 TRYPTOPHAN (M+NA)+ 204.0863 3.651 6305 TRYPTOPHANAMIDE (M+H)+ 203.1063 2.706 439356 TYROSINE (M+H)+ 181.0715 1.315 6057 TYROSINE (M+NA)+ 181.0721 1.323 6057 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 607.081 0.903 23724461 URACIL (M+H)+ 112.0278 0.93 1174 URACIL 5-CARBOXYLIC ACID (M+H)+ 156.0158 1.281 6971263 URIC ACID (M+H)+ 168.0265 0.993 1175 URIDINE (M+H)+ 244.0679 1.369 6029 URIDINE (M+NA)+ 244.0677 1.362 6029 URIDINE-5-MONOPHOSPHATE (2M+NA)+ 324.0392 0.857 6030 URIDINE-5-MONOPHOSPHATE (M+H)+ 324.0343 0.851 6030 URSODIOL (M+NA)+ 392.2911 21.762 31401 VALINE (M+H)+ 117.0799 0.885 6287 VALINE (M+NA)+ 117.078 0.878 6287 VITAMIN B12 (M+2H)+2 1354.5703 6.95 118701016 VITAMIN B12 (M+2NA)+2 1354.5704 6.936 118701016 XANTHINE (M+H)+ 152.0318 1.274 1188 XANTHOSINE (M+H)+ 284.0778 2.295 64959 XANTHURENIC ACID (M+H)+ 205.0408 4.497 5699 ZEATIN [ISTD] (M+H)+ 219.1128 3.936 449093 METABOLITES_END #END