#METABOLOMICS WORKBENCH araskind_20170619_182621 DATATRACK_ID:1053 STUDY_ID:ST000749 ANALYSIS_ID:AN001175 PROJECT_ID:PR000540 VERSION 1 CREATED_ON July 4, 2017, 1:18 pm #PROJECT PR:PROJECT_TITLE Amniotic fluid metabolomics PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Pregnant rats were exposed to phthalate (DEHP) or control via diet and amniotic PR:PROJECT_SUMMARY fluid was collected from amnions of treated and untreated rats 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 Rat amniotic fluid metabolomics ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Pregnant rats were treated for 5 days with 100mg/kg/day DEHP or vehicle control ST:STUDY_SUMMARY (corn oil) via a wafer which the rats consumed orally. After the fifth ST:STUDY_SUMMARY treatment, rats were euthanized and uterine horns were dissected. Amniotic fluid ST:STUDY_SUMMARY was collected from the gestational sac via syringe and collected into 1.5mL ST:STUDY_SUMMARY tubes. Tubes 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 2 #SUBJECT SU:SUBJECT_TYPE Rat SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10114 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0016256 S00026010 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0016256 S00026011 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0016257 S00026012 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0016257 S00026013 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 NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00026010 S00026011 S00026012 S00026013 Factors Treatment:Control Treatment:Control Treatment:DEHP Treatment:DEHP 1-METHYLADENOSINE (M+CL)- 2215.2122 2973.5007 2238.6082 2965.3179 16:0 LYSO PC (M+CL)- 12399.976 33248.56 28443.46 25921.172 16:0-18:0 PC (M+CL)- 12125.471 20490.023 15518.594 14839.021 18:0 LYSO-PE (M-H)- 18525.955 50007.645 34315.45 23735.3 2-DEOXY-D-GLUCOSE (M+CL)- 123558.84 142520.62 134175.44 119824.5 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 178030.58 176966.22 176469.84 196870.16 2-METHYLMALEIC ACID #2 (M-H)- 46802.715 59766.945 63363.68 58841.594 24:0 SM (D18:1/24:0) (M+CL)- 27184.557 26328.906 27512.3 30333.83 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 44495.977 72456.61 54197.246 67149.69 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 311364.22 485938 418890.38 432543.97 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 750523.8 683631.6 904172.4 1169471.4 3-UREIDOPROPIONIC ACID (M-H)- 28027.895 30850.555 41592.805 32626.176 4-ACETAMIDOBUTANOIC ACID (M-H)- 31929.328 51885.863 41035.207 36904.79 4-HYDROXYBENZOIC ACID (M-H)- 11332.892 12222.311 8846.201 10800.789 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 1463403.9 1272891.4 1808964.5 2395294.5 5'-METHYLTHIOADENOSINE (M+CL)- 40511.965 66819.13 55648.234 36743.41 5-OXOPROLINE (M-H)- 953568.44 683300.9 739639.44 881482.25 ADENOSINE (M+CL)- 42509.055 54474.01 33979.56 56905.66 ADIPIC ACID (M-H)- 7962.631 11777.991 4207.497 15532.754 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 39499.367 43694.707 58065.87 65523.098 ARABITOL (M+CL)- 4594.655 3146.8853 3391.9485 4548.468 ARACHIDONIC ACID (M-H)- 199574.75 304864.56 287192.16 251921.33 AZELAIC ACID (M-H)- 4832.8555 5905.05 5072.5093 11163.008 BENZOIC ACID (M-H)- 15686.103 23239.586 25757.66 32574.139 BIOTIN (M-H)- 10321.559 16150.748 7705.5376 6097.2153 CIS-ACONITIC ACID (M-H)- 25449.504 58537.418 72697.625 28972.422 CITRAMALIC ACID (M-H)- 57387.027 41974.02 58632.445 77593.37 CITRIC ACID (M-H)- 775639.1 837614.3 1175762.2 1086124.4 DEOXYCYTIDINE (M+CL)- 16795.453 28384.555 29220.98 16566.979 DEOXYURIDINE (M+CL)- 2091947.5 4087669.5 3171398.5 1942965.2 DEOXYURIDINE (M-H)- 77096.234 143406.6 114986.47 76220.984 DOCOSAHEXAENOIC ACID (M-H)- 608942.94 729297.8 634502.56 594839.4 EPIBRASSINOLIDE [ISTD] (M+CL)- 228235.75 244510.52 255453.78 283096.44 GLUCONIC ACID (M-H)- 50702.434 49427.887 51599.445 57927.82 GLUCOSE (M+CL)- 1503104.1 1473520.1 1551322.2 1132063.4 GLUTARIC ACID (M-H)- 14781.138 19263.287 22873.559 21066.236 GLYCERIC ACID (M-H)- 32279.79 30247.168 25841.953 39474.85 HEPTADECANOIC ACID (M-H)- 6726.357 6531.4805 6759.313 6564.2886 HIPPURIC ACID (M-H)- 6364.9336 13537.85 7183.9346 8497.642 HYODEOXYCHOLIC ACID (M-H)- 602414.25 629815.75 615240.6 597530.7 ISOCITRIC ACID (M-H)- 717880.56 868586.3 1129827.9 1295796.1 ISOLEUCINE (M-H)- 1082897.9 1195131.8 1435912.8 1168615.4 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 58882.066 65900.734 69185.484 74315.56 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 54555.113 62914.992 72644.414 74535.555 LINOLEIC ACID (M-H)- 19319.107 24918.547 23323.441 21802.902 LYSINE (M-H)- 4477.662 5751.9097 7470.6743 3573.12 MALEIC ACID (M-H)- 69796.55 88661.69 79505.03 79563.125 MALIC ACID (M-H)- 130369.22 181772.16 154503.9 158707.92 METHYL BETA-D-GALACTOSIDE (M+CL)- 27459.2 31063.2 31845.252 27964.857 MEVALONIC ACID (M-H)- 378743.9 420192.94 268591.3 289072.88 MYRISTIC ACID (M-H)- 12731.647 13732.985 14612.687 13798.173 N-ACETYL-D-GLUCOSAMINE (M+CL)- 306008.06 210881.75 274406.94 248774.03 N-ACETYL-L-ALANINE (M-H)- 211761.52 192026.22 197780.97 190769.52 N-ACETYL-L-LEUCINE (M-H)- 6414.755 7728.1953 8521.7295 7182.7075 N-ACETYL-L-PHENYLALANINE (M-H)- 8621.181 12154.573 7837.0845 7334.88 N-ACETYLGLYCINE (M-H)- 18988.379 21006.924 20923.127 17667.54 N-ACETYLNEURAMINIC ACID (M-H)- 214499.9 172867.81 169256.3 187994.88 O-SUCCINYL-L-HOMOSERINE (M-H)- 15880.667 17676.488 16704.61 13606.58 OLEIC ACID (M-H)- 49393.207 56419.656 64546.992 53598.77 OROTIC ACID (M-H)- 102015.414 160133.88 207554.48 140513.11 OXALOACETIC ACID (M-H)-[-H2O] 52838.387 53737.98 60214.676 44712.113 PALMITIC ACID (M-H)- 100946.28 97583.12 109507.51 104069.336 PALMITOLEIC ACID (M-H)- 8411.177 9117.399 11917.25 8511.666 PANTOTHENIC ACID (M+CL)- 1608769.6 2092371.2 1668594.9 1574895.2 PANTOTHENIC ACID (M-H)- 4533262 6072063 4560863.5 4264633.5 PHENYLALANINE (M-H)- 3677087.8 5061324.5 5075900 3953790.8 PTERIN (M-H)- 25016.123 46853.758 36378.742 33080.45 PYRUVIC ACID (M-H)- 38672.65 34270.777 28398.69 48256.17 RIBITOL (M+CL)- 427277.12 583331.8 595126.2 469384 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 6517.2173 6573.7773 7470.86 6884.84 SALICYLATE #2 (M-H)- 71017.11 77443.12 93471.875 111633.23 STEARIC ACID (M-H)- 108256.97 105623.17 119055.89 105318.88 SUCCINIC ACID (M-H)- 501773.88 757069.1 548299.8 635311.8 SUCROSE (M+CL)- 4058.3506 3355.3206 2597.871 3404.2844 THYMIDINE (M+CL)- 309847.06 734265.8 522595.6 291170.75 THYMIDINE (M-H)- 9865.981 20861.752 15436.502 8216.372 TRANS-ACONITIC ACID (M-H)- 123482.2 238979.38 291429.62 153368.42 TRYPTOPHAN (2M-H)- 99778.28 153551.31 142780.92 118312.56 TRYPTOPHAN (M-H)- 470466.3 645233.56 613618.5 562610.44 TYROSINE (M-H)- 197251.12 199224.58 225166.31 178218.45 URIC ACID (M-H)- 304547.75 289557.2 400042.28 172571.45 URIDINE (M+CL)- 5922846 10700000 7884783.5 5077067 URIDINE (M-H)- 274611.97 412473.97 377292.3 293920.12 URIDINE-5-MONOPHOSPHATE (M-H)- 3594.2593 5341.686 9998.429 3917.4404 XANTHINE (M-H)- 482043.22 538685 403831.7 471411.8 ZEATIN [ISTD] (M+CL)- 504246.12 544496.4 530337.7 625482.5 ZEATIN [ISTD] (M-H)- 156773.44 160183.39 150331.94 197156.98 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 1-METHYLADENOSINE (M+CL)- 281.1132 2.992 27476 16:0 LYSO PC (M+CL)- 495.3334 22.265 460602 16:0-18:0 PC (M+CL)- 761.5963 25.507 18631368 18:0 LYSO-PE (M-H)- 481.3182 22.655 9547068 2-DEOXY-D-GLUCOSE (M+CL)- 164.0687 0.679 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0629 3.477 853180 2-METHYLMALEIC ACID #2 (M-H)- 130.0267 2.429 643798 24:0 SM (D18:1/24:0) (M+CL)- 814.6963 27.911 44260127 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0578 3.695 440177 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0521 1.528 1662 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.063 4.42 440877 3-UREIDOPROPIONIC ACID (M-H)- 132.0516 0.881 111 4-ACETAMIDOBUTANOIC ACID (M-H)- 145.0733 1.78 18189 4-HYDROXYBENZOIC ACID (M-H)- 138.0316 4.065 135 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0632 4.819 70 5'-METHYLTHIOADENOSINE (M+CL)- 297.0902 4.435 439176 5-OXOPROLINE (M-H)- 129.0424 1.182 7405 ADENOSINE (M+CL)- 267.0962 1.749 60961 ADIPIC ACID (M-H)- 146.0607 3.557 196 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 104.0473 1.631 440873 ARABITOL (M+CL)- 152.0661 0.673 94154 ARACHIDONIC ACID (M-H)- 304.2415 22.705 444899 AZELAIC ACID (M-H)- 188.105 10.809 2266 BENZOIC ACID (M-H)- 122.0366 4.944 243 BIOTIN (M-H)- 244.0883 6.301 11966127 CIS-ACONITIC ACID (M-H)- 174.0168 1.455 643757 CITRAMALIC ACID (M-H)- 148.0365 1.409 441696 CITRIC ACID (M-H)- 192.0276 1.03 311 DEOXYCYTIDINE (M+CL)- 227.0924 0.92 13711 DEOXYURIDINE (M+CL)- 228.0753 1.579 13712 DEOXYURIDINE (M-H)- 228.0745 1.537 13712 DOCOSAHEXAENOIC ACID (M-H)- 328.2417 22.684 445580 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3462 19.909 115196 GLUCONIC ACID (M-H)- 196.0579 0.69 10690 GLUCOSE (M+CL)- 180.064 0.666 5793 GLUTARIC ACID (M-H)- 132.0423 2.027 743 GLYCERIC ACID (M-H)- 106.0266 0.801 439194 HEPTADECANOIC ACID (M-H)- 270.2561 22.993 10465 HIPPURIC ACID (M-H)- 179.058 4.812 464 HYODEOXYCHOLIC ACID (M-H)- 392.2964 22.881 5283820 ISOCITRIC ACID (M-H)- 192.0273 0.797 5318532 ISOLEUCINE (M-H)- 131.0941 1.515 6306 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0846 3.538 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0447 5.313 227 LINOLEIC ACID (M-H)- 280.2409 22.749 5280450 LYSINE (M-H)- 146.1054 0.51 5962 MALEIC ACID (M-H)- 116.0113 0.978 444266 MALIC ACID (M-H)- 134.0214 0.81 222656 METHYL BETA-D-GALACTOSIDE (M+CL)- 194.0802 0.735 94214 MEVALONIC ACID (M-H)- 148.0731 1.576 439230 MYRISTIC ACID (M-H)- 228.2089 22.447 11005 N-ACETYL-D-GLUCOSAMINE (M+CL)- 221.0907 0.676 446101 N-ACETYL-L-ALANINE (M-H)- 131.0572 1.44 88064 N-ACETYL-L-LEUCINE (M-H)- 173.1048 7.186 75619 N-ACETYL-L-PHENYLALANINE (M-H)- 207.0883 7.738 74839 N-ACETYLGLYCINE (M-H)- 117.0421 0.877 1097 N-ACETYLNEURAMINIC ACID (M-H)- 309.1053 0.676 444885 O-SUCCINYL-L-HOMOSERINE (M-H)- 219.0713 0.96 439406 OLEIC ACID (M-H)- 282.2566 22.926 445639 OROTIC ACID (M-H)- 156.0171 0.857 967 OXALOACETIC ACID (M-H)-[-H2O] 132.0033 0.513 970 PALMITIC ACID (M-H)- 256.2408 22.838 985 PALMITOLEIC ACID (M-H)- 254.225 22.618 445638 PANTOTHENIC ACID (M+CL)- 219.1114 3.271 6613 PANTOTHENIC ACID (M-H)- 219.1114 3.279 6613 PHENYLALANINE (M-H)- 165.0791 2.451 6140 PTERIN (M-H)- 163.0522 1.474 73000 PYRUVIC ACID (M-H)- 88.0164 0.729 1060 RIBITOL (M+CL)- 152.0661 0.673 94154 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1185 1.463 439155 SALICYLATE #2 (M-H)- 138.0317 8.262 338 STEARIC ACID (M-H)- 284.2724 23.185 5281 SUCCINIC ACID (M-H)- 118.0265 1.33 1110 SUCROSE (M+CL)- 342.1222 0.672 5988 THYMIDINE (M+CL)- 242.0911 2.751 5789 THYMIDINE (M-H)- 242.0906 2.74 5789 TRANS-ACONITIC ACID (M-H)- 174.0165 1.231 444212 TRYPTOPHAN (2M-H)- 204.088 3.537 6305 TRYPTOPHAN (M-H)- 204.0923 3.538 6305 TYROSINE (M-H)- 181.0736 1.272 6057 URIC ACID (M-H)- 168.0283 0.99 1175 URIDINE (M+CL)- 244.0707 1.325 6029 URIDINE (M-H)- 244.0702 1.365 6029 URIDINE-5-MONOPHOSPHATE (M-H)- 324.0362 0.859 6030 XANTHINE (M-H)- 152.0333 1.249 1188 ZEATIN [ISTD] (M+CL)- 219.1127 3.826 449093 ZEATIN [ISTD] (M-H)- 219.1123 3.829 449093 METABOLITES_END #END