#METABOLOMICS WORKBENCH Karnik_20140626_9838061_mwtab.txt DATATRACK_ID:129 STUDY_ID:ST000093 ANALYSIS_ID:AN000149 PROJECT_ID:PR000085 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Mitochondrial Dysfunction in Frontal Fibrosing Alopecia PR:PROJECT_SUMMARY The goal of this study was to characterize metabolic drift associated with PR:PROJECT_SUMMARY frontal fibrosing alopecia (FFA), comparing same-patient affected/unaffected PR:PROJECT_SUMMARY tissues as well as control patient tissue. PR:INSTITUTE Case Western Reserve University PR:DEPARTMENT Dermatology PR:LABORATORY Karnik Laboratory PR:LAST_NAME Karnik PR:FIRST_NAME Pratima PR:ADDRESS - PR:EMAIL psk11@case.edu PR:PHONE 216-368-0209 PR:FUNDING_SOURCE NIAMS grant R01 AR056245 and NIH Common Fund grant (Metabolomics) R01 PR:FUNDING_SOURCE grants to Pratima Karnik #STUDY ST:STUDY_TITLE Metabolomics Analysis of Frontal Fibrosing Alopecia ST:STUDY_TYPE Unaffected and Affected patient scalp biopsies ST:STUDY_SUMMARY Scarring alopecia consists of a collection of disorders characterized by ST:STUDY_SUMMARY of hair follicles, replacement with fibrous scar tissue, and irreversible hair ST:STUDY_SUMMARY Alopecia affects men and women worldwide and can be a significant source of ST:STUDY_SUMMARY stress and depression for affected individuals. The purpose of this study was ST:STUDY_SUMMARY explore metabolic profiles in scalp tissue samples from normal control subjects ST:STUDY_SUMMARY and in matched samples obtained from affected (n=12) and unaffected (n=12) ST:STUDY_SUMMARY of the scalp in patients with lymphocytic Frontal Fibrosing Alopecia (FFA). ST:STUDY_SUMMARY fibrosing alopecia results from destruction of hair follicles by an ST:STUDY_SUMMARY lymphocytic infiltrate that is localized around the upper portion of the hair ST:INSTITUTE Case Western Reserve University ST:DEPARTMENT Dermatology ST:LABORATORY Karnik Lab ST:LAST_NAME Karnik ST:FIRST_NAME Pratima ST:ADDRESS - ST:EMAIL psk11@case.edu ST:PHONE 216-368-0209 ST:NUM_GROUPS 3 groups-Paired unaffected and affected (n=12),Normals(n=6) ST:TOTAL_SUBJECTS Patients (N=12), Normals (N=6) ST:STUDY_COMMENTS Affected scalp biopsies were obtained from frontal scalp, Unaffected from ST:STUDY_COMMENTS scalp. Normal scalp biopsies were obtained from the occipital scalp. #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE postmenopausal women SU:GENDER Female SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Patient_138 Patient_138_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_139 Patient_139_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_140 Patient_140_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_141 Patient_141_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_142 Patient_142_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_143 Patient_143_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_144 Patient_144_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_145 Patient_145_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_146 Patient_146_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_147 Patient_147_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_149 Patient_149_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_150 Patient_150_FFA_A condition:FFA affected | location:frontal scalp SUBJECT_SAMPLE_FACTORS Patient_138 Patient_138_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_139 Patient_139_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_140 Patient_140_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_141 Patient_141_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_142 Patient_142_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_143 Patient_143_FF_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_144 Patient_144_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_145 Patient_145_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_146 Patient_146_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_147 Patient_147_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_149 Patient_149_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_150 Patient_150_FFA_U condition:FFA unaffected | location:occipital scalp SUBJECT_SAMPLE_FACTORS Patient_DN338 Patient_DN338_Normal condition:Scalp biopsy normal | location:NA SUBJECT_SAMPLE_FACTORS Patient_GN048 Patient_GN048_Normal condition:Scalp biopsy normal | location:NA SUBJECT_SAMPLE_FACTORS Patient_KN336 Patient_KN336_Normal condition:Scalp biopsy normal | location:NA SUBJECT_SAMPLE_FACTORS Patient_LN339 Patient_LN339_Normal condition:Scalp biopsy normal | location:NA SUBJECT_SAMPLE_FACTORS Patient_PN200 Patient_PN200_Normal condition:Scalp biopsy normal | location:NA SUBJECT_SAMPLE_FACTORS Patient_TN089 Patient_TN089_Normal condition:Scalp biopsy normal | location:NA #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE 4 mm Scalp biopsies #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolon’s standard solvent extraction method. The sample preparation process SP:SAMPLEPREP_SUMMARY carried out using the automated MicroLab STAR® system from Hamilton Company. SP:SAMPLEPREP_SUMMARY standards were added prior to the first step in the extraction process for QC SP:SAMPLEPREP_SUMMARY Sample preparation was conducted using a proprietary series of organic and SP:SAMPLEPREP_SUMMARY extractions to remove the protein fraction while allowing maximum recovery of SP:SAMPLEPREP_SUMMARY molecules. The resulting extract was divided into two fractions; one for SP:SAMPLEPREP_SUMMARY by LC and one for analysis by GC. Samples were placed briefly on a TurboVap® SP:SAMPLEPREP_SUMMARY to remove the organic solvent. Each sample was then frozen and dried under SP:SAMPLEPREP_SUMMARY Samples were then prepared for the appropriate instrument, either LC/MS or SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolon_Methods_CASE-03-11VW.docx SP:SAMPLE_DERIVATIZATION 50?L for GC/MS analysis using equal parts bistrimethyl-silyl-trifluoroacetamide SP:SAMPLE_DERIVATIZATION solvent mixture #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GC/MS and LC/MS/MS platforms CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME - CH:INSTRUMENT_NAME (Thermo Fisher),Thermo-Finnigan Trace DSQ MS CH:COLUMN_NAME GCMS-5% phenyldimethyl silicone column, 2.1 mm 100 mm Waters BEH C18 1.7 um particle columns CH:COLUMN_NAME columns CH:CHROMATOGRAPHY_COMMENTS HPLC-3 ?m particle 2.1 mm 100 mm Aquasil C18 (ThermoFisher) column.LTQ mass CH:CHROMATOGRAPHY_COMMENTS (Thermo Fisher Scientific, Inc., Waltham, MA),Thermo-Finnigan Trace DSQ MS CH:CHROMATOGRAPHY_COMMENTS Fisher Scientific, Inc.) CH:COLUMN_TEMPERATURE 40 C CH:SOLVENT_A HPLC-0.1% formic acid in water CH:SOLVENT_B HPLC-0.1% formic acid in methanol (0% B for 4 min, 0?50% B in 2 min, 50?80% B CH:SOLVENT_B 5 min, 80?100% B in 1 min, and 100% for 2 min). #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Karnik Lab (Case Western Reserve University) #MS MS:INSTRUMENT_NAME Thermo LTQ MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The LC/MS portion of the platform was based on a Waters ACQUITY UPLC and a MS:MS_COMMENTS LTQ mass spectrometer, which consisted of an electrospray ionization (ESI) MS:MS_COMMENTS and linear ion-trap (LIT) mass analyzer. MS:CAPILLARY_TEMPERATURE 60°C to 340°C MS:MS_COMMENTS LC/MS (Negative) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Unspecified MS_METABOLITE_DATA_START Samples Patient_138_FFA_A Patient_139_FFA_A Patient_140_FFA_A Patient_141_FFA_A Patient_142_FFA_A Patient_143_FFA_A Patient_144_FFA_A Patient_145_FFA_A Patient_146_FFA_A Patient_147_FFA_A Patient_149_FFA_A Patient_150_FFA_A Patient_138_FFA_U Patient_139_FFA_U Patient_140_FFA_U Patient_141_FFA_U Patient_142_FFA_U Patient_143_FF_U Patient_144_FFA_U Patient_145_FFA_U Patient_146_FFA_U Patient_147_FFA_U Patient_149_FFA_U Patient_150_FFA_U Patient_DN338_Normal Patient_GN048_Normal Patient_KN336_Normal Patient_LN339_Normal Patient_PN200_Normal Patient_TN089_Normal Factors condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA affected | location:frontal scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:FFA unaffected | location:occipital scalp condition:Scalp biopsy normal | location:NA condition:Scalp biopsy normal | location:NA condition:Scalp biopsy normal | location:NA condition:Scalp biopsy normal | location:NA condition:Scalp biopsy normal | location:NA condition:Scalp biopsy normal | location:NA 10-heptadecenoate (17:1n7) 0.2837 7.4971 0.5064 0.6525 0.2437 1.6161 3.3015 0.2366 0.2570 0.5459 4.6208 0.7336 1.4410 1.0273 1.3710 0.9548 0.9727 2.1100 3.5315 1.4115 0.6769 1.8805 1.6527 1.5784 4.4161 1.9121 0.6496 0.6263 0.6637 0.6257 10-nonadecenoate (19:1n9) 0.3705 9.2398 0.7932 0.6464 0.2554 0.9538 2.6122 0.2391 0.4542 0.6252 3.1492 1.0462 0.8528 1.1972 1.3361 0.7200 0.7685 1.2573 3.1107 1.1265 0.6429 1.3089 1.2585 1.5776 4.5020 1.9783 0.4610 0.6162 1.1195 0.5986 15-methylpalmitate (isobar with 2-methylpalmitate) 0.3934 4.2652 0.5173 0.6582 0.3802 1.5973 2.4947 0.2613 0.3473 0.6974 3.0435 0.6018 1.4706 0.9810 0.9013 0.8848 1.0962 1.9046 2.7119 1.6842 1.0190 1.8777 1.4062 1.6876 2.6637 1.2629 0.5590 0.6654 0.7097 0.7454 17-methylstearate 0.5531 3.0565 0.3161 0.5956 0.4058 1.0635 1.5683 0.2304 0.2473 0.4346 2.4673 0.4984 1.0491 1.1087 0.9388 0.7408 1.2943 1.0368 1.8999 0.9632 0.7815 1.2850 1.1222 1.1157 2.7648 1.2245 0.3903 0.5118 1.0927 0.4296 1-arachidonoylglycerophosphoethanolamine* 0.8503 1.0221 0.8797 1.2061 1.8012 1.1824 1.2025 0.8199 1.6499 0.9525 0.8718 1.0819 0.5614 1.1792 0.9644 1.3456 0.9028 0.8052 0.6310 1.0424 0.9960 0.8953 1.2330 1.0003 1.3872 1.0717 0.3563 0.9997 1.1017 0.3813 1-arachidonoylglycerophosphoinositol* 0.6347 0.9081 1.7968 0.9182 1.1657 0.9962 1.2755 0.9546 1.0057 1.2405 1.0165 1.2358 0.3801 0.7296 1.3247 0.8653 1.3137 1.0191 0.6589 0.8479 0.8899 0.6776 1.0855 0.9700 1.3811 1.1033 0.5714 1.0038 1.1128 0.4867 1-linoleoylglycerophosphoethanolamine* 0.7602 1.2446 1.1735 1.0489 0.9559 1.2779 1.6304 0.7350 0.9267 0.9930 0.9219 1.5953 0.9222 0.9175 1.1638 1.2463 1.0070 1.1580 1.1636 0.7049 0.6894 1.0133 0.9074 1.2096 1.7573 0.9019 0.4361 1.1355 0.8207 0.4265 1-oleoylglycerophosphoethanolamine 0.8828 1.8173 2.4479 1.2395 1.1331 0.7789 1.6526 1.2004 0.9462 1.3431 1.6712 1.2974 0.9537 0.9166 0.9157 1.2888 1.2517 0.8985 0.9062 0.8469 0.7768 1.0087 1.1260 0.9913 2.8927 1.0701 0.2572 0.9246 0.9212 0.2330 1-palmitoylglycerophosphoethanolamine 0.7948 1.6911 2.0295 1.0545 0.7585 0.9745 1.3767 1.1093 1.3174 0.9918 2.4405 1.1229 1.0735 0.8948 1.0499 1.2712 1.0746 1.0082 0.9704 0.7397 0.9584 0.8060 1.2836 0.8819 2.3538 0.8252 0.4346 0.8612 0.9269 0.2634 1-palmitoylglycerophosphoinositol* 1.0918 1.4682 1.1202 1.0019 1.3794 0.6910 0.9975 0.3835 1.2369 0.9194 2.7426 0.6810 1.0344 0.9194 1.3187 1.4217 0.9981 1.0826 0.3835 0.3835 1.3805 0.8428 1.9879 0.4770 1.7384 0.9615 0.6563 0.4248 0.5564 0.4197 1-palmitoylplasmenylethanolamine* 0.6936 1.2140 1.3142 0.9303 0.9787 1.2346 1.1121 1.1473 0.7840 1.1495 1.4669 1.1236 1.4026 0.8603 1.0010 1.1405 0.8953 0.9990 1.1098 0.7602 0.6261 0.6629 0.9410 0.7755 2.1577 0.8337 0.3761 1.8766 1.3162 0.1946 1-stearoylglycerophosphoethanolamine 0.9177 1.3156 2.2745 0.8033 1.0225 1.2944 1.2512 1.9233 1.3698 1.3664 1.5055 1.5581 0.9321 0.6861 0.7643 1.1738 1.1582 1.0105 0.8503 0.6387 0.7354 0.7388 0.9895 0.7074 2.3045 0.9242 0.5404 1.0275 0.9847 0.2655 1-stearoylglycerophosphoinositol 1.0489 1.3041 1.5855 1.1127 0.9723 0.7424 1.1243 0.6653 1.2388 0.9851 1.7304 1.0903 0.6631 0.9785 1.1744 0.8193 0.8979 1.0149 1.3274 0.7722 1.4139 0.7019 1.7306 1.0234 1.5447 0.6687 0.4685 0.5609 0.7775 0.4276 2_3-diphosphoglycerate 1.3108 0.7175 1.0764 0.4353 0.7192 2.3919 1.5454 1.4484 0.7231 1.0000 1.5756 0.4912 1.1283 1.3326 0.3783 1.0205 0.5830 1.2505 1.7967 0.6679 2.8003 0.8058 0.4616 2.4161 0.3783 0.7265 0.3783 0.6097 0.8268 0.3783 2-arachidonoylglycerophosphoethanolamine* 0.7402 0.6666 0.6254 1.4472 2.0403 1.3373 1.0074 0.7816 1.4587 1.2706 0.5618 1.2892 0.4916 1.0342 0.6943 1.7258 0.9926 0.9270 0.5243 1.3057 0.8433 0.9869 1.5825 0.8490 2.4054 1.5454 0.3638 1.6213 1.5160 0.3859 2-ethylhexanoate (isobar with 2-propylpentanoate) 1.0030 5.3335 1.1718 0.8477 1.5164 0.9625 0.9055 1.2837 0.9970 1.4739 0.9000 0.7199 1.0464 1.7483 1.0288 1.3498 1.3413 1.9089 1.0530 0.8978 0.6628 1.0769 0.7362 1.0897 0.4742 0.5655 0.5391 0.6186 0.2782 0.4332 2-hydroxyacetaminophen sulfate* 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 1.0000 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 1.0023 0.1962 0.1962 0.1962 0.1962 0.1962 0.1962 2-hydroxyhippurate (salicylurate) 2.0044 0.0438 1.6382 0.0438 0.6400 0.0438 0.0438 0.0438 0.0438 1.0726 0.0438 0.0438 1.8090 0.0438 1.8228 0.0438 0.7997 0.0438 0.0438 0.0438 0.0438 1.0000 0.0438 0.0438 0.0438 0.0984 0.0438 0.0438 0.3421 0.0438 2-hydroxypalmitate 0.8530 1.8370 0.9546 0.8011 0.7485 1.0363 1.5791 0.7020 0.8945 0.9144 1.5383 1.1020 1.0368 0.9836 1.0164 0.7775 0.6726 1.2789 2.0708 1.0790 0.8487 1.1289 1.0569 1.1162 2.4471 0.8426 0.5206 0.8971 1.0977 0.7115 2-hydroxystearate 1.1163 1.2775 1.0334 0.9709 0.8164 0.8409 1.3712 0.8084 0.9898 1.0103 1.4704 1.1280 0.9460 1.3339 0.8639 0.8915 0.8630 1.3580 1.8334 0.9776 0.8498 1.2803 1.1762 1.2498 2.6103 0.6799 0.7432 0.7692 1.3218 0.7215 2-linoleoylglycerophosphoethanolamine* 0.7750 0.9068 0.7672 0.9539 1.2836 1.2333 1.4128 0.7040 0.7546 1.3165 0.7631 1.7201 0.7127 0.6870 0.7956 1.6479 0.8932 1.4197 1.0461 1.1556 0.8316 1.3028 1.2452 0.7914 1.8565 1.4881 0.6539 1.7027 1.1069 0.5359 2-methoxyacetaminophen sulfate* 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 1.0915 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 2-oleoylglycerophosphoethanolamine* 0.6364 1.2190 1.4713 1.5721 1.2164 0.6893 1.4627 0.9751 0.9447 1.1941 1.1458 0.9358 0.8889 0.8337 0.6772 0.9911 0.8845 1.0089 0.9501 1.0937 0.7944 1.1377 1.2642 0.7765 2.0517 1.1152 0.3872 1.3785 1.0337 0.4599 2-palmitoylglycerophosphoethanolamine* 0.8208 1.3384 1.7038 0.7327 0.4975 1.4788 0.4975 0.7464 1.1798 0.4975 1.6749 1.2890 0.6282 0.4975 1.3164 1.1168 0.4975 1.0138 0.4975 0.4975 0.7014 0.7016 0.5863 1.0000 1.7937 0.5345 0.4975 0.4975 0.5156 0.4975 3-(4-hydroxyphenyl)lactate 0.8404 1.3833 1.0174 0.8494 0.7603 0.8033 1.1809 0.9442 0.4733 1.2697 1.6508 1.1600 1.1755 1.3282 1.2165 1.0215 0.9826 0.8564 1.3909 0.7026 0.7771 1.0478 0.8998 1.1114 1.5084 1.0241 0.6472 0.9168 0.6442 0.5484 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 3.1160 1.1741 0.8027 3.3168 0.5117 2.4463 0.2594 0.6234 0.4222 1.9436 1.6134 1.6258 2.1638 0.8765 0.8557 2.9698 0.5153 1.3263 0.3315 0.5595 0.3112 1.6488 1.2451 1.1235 0.1988 0.4835 0.1988 0.1988 0.1988 0.1988 3-indoxyl sulfate 0.5642 1.9305 1.1768 1.1121 0.8159 2.7916 0.8280 0.6781 0.5513 1.5145 0.3372 1.1150 0.5958 2.3555 1.2337 1.1278 1.1685 1.7298 1.0784 0.4921 0.4332 1.2245 0.4599 0.8725 1.2295 0.8427 1.2908 0.9216 0.9139 0.3136 3-methyl-2-oxobutyrate 1.0406 0.8770 1.0923 1.1251 0.5458 1.7416 1.2968 0.6933 0.8080 1.2812 1.2828 0.9242 0.8991 1.4144 1.2268 1.1330 0.7447 0.9438 1.3235 1.4884 1.2448 0.9594 0.8486 0.9353 0.6585 0.7591 0.6865 1.1638 1.3265 0.9437 3-methyl-2-oxovalerate 1.0071 1.1016 1.3053 0.9012 0.5589 1.2140 0.7375 0.7713 1.0539 1.0753 0.9791 0.7686 1.3892 1.5088 1.4991 1.3049 0.9740 1.2292 1.2829 0.7002 1.4470 0.8532 0.8023 1.6140 1.4537 0.6469 0.3783 0.9929 0.9624 0.8344 4-acetaminophen sulfate 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 1.0077 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 1.0000 0.1525 0.1525 0.1525 0.1525 0.1525 0.1525 4-androsten-3beta_17beta-diol disulfate 1* 1.7019 2.4695 1.7243 1.2343 0.5292 0.4231 1.6374 0.8461 0.7984 0.4231 0.5627 0.4539 1.4490 1.8770 1.5132 0.9861 0.6697 0.4231 1.9380 0.6261 0.7258 0.4231 0.4231 0.4231 4.4069 1.0139 0.9708 1.2543 0.4231 0.9116 4-methyl-2-oxopentanoate 1.0735 1.0334 1.0083 0.9222 0.4974 1.2136 0.9075 0.5983 1.1261 0.9917 0.9400 0.7009 1.3631 1.6045 1.2899 1.3043 0.9004 1.0702 1.5069 0.7224 1.3712 0.7505 1.0237 1.2682 1.3103 0.7674 0.6346 0.5976 0.8929 0.6644 5alpha-pregnan-3beta_20alpha-diol disulfate 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 1.1506 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 0.8494 5-oxoproline 1.1702 0.8043 0.7310 0.7124 0.9776 1.6021 1.1957 0.9517 1.2226 0.7203 1.7217 1.4440 1.4485 0.6175 1.0224 0.8061 0.9454 1.7193 0.8981 0.9232 1.1171 0.9518 1.2378 1.2795 1.3809 1.1596 0.7122 0.4929 1.8695 0.6712 6-phosphogluconate 0.9634 1.4862 0.7021 0.4937 0.6002 0.7076 1.5550 1.4154 0.7981 1.0905 1.3519 1.6382 1.7679 0.9100 1.3606 0.5641 0.5997 2.0815 1.6071 0.4338 0.9135 0.9649 1.0237 0.8369 3.7233 1.6458 0.8064 1.4530 1.2370 0.9763 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 1.5792 0.9553 0.8858 0.9437 1.0721 2.0991 1.3109 0.7936 1.0447 1.3708 1.5754 1.6211 1.7285 0.6128 1.1629 1.1267 0.5608 1.2004 1.2891 0.3580 0.8195 1.1296 0.9091 0.7522 1.0573 0.4991 0.7562 0.6552 0.5609 0.6682 adenosine 2^-monophosphate (2^-AMP) 0.8990 0.7899 0.6646 0.7954 0.6304 0.5915 0.8480 1.0781 0.8639 0.9357 1.8575 1.2350 1.4518 0.9969 1.0748 1.0031 1.1823 1.4026 0.9588 1.0625 1.0814 1.0203 1.7043 1.9495 2.7538 1.3997 0.6520 0.8549 0.9512 0.8046 adenosine 3^_5^-cyclic monophosphate (cAMP) 1.1626 0.5946 1.2402 0.6566 1.5423 1.3854 1.0136 0.9586 0.6168 0.9880 0.6353 1.1767 1.4501 0.8412 0.8989 0.8166 1.2228 1.0052 1.0483 0.6635 0.8465 0.7339 0.8049 0.6458 1.4350 1.7977 1.1146 1.8875 4.6772 0.9948 adenosine 5^diphosphoribose 1.1480 1.1341 0.9349 0.9513 0.9580 1.0162 0.9761 1.2310 0.9807 1.0891 0.9075 0.9032 1.6324 1.2109 1.0970 0.9326 0.9032 1.3042 1.5865 0.9032 0.9972 0.9032 0.9148 1.0028 0.9323 0.9032 0.9032 0.9032 0.9032 0.9032 adrenate (22:4n6) 1.5509 1.4397 1.5316 0.7021 1.4250 1.0964 0.9822 1.0078 0.7950 0.7665 1.0251 1.6588 0.4741 0.9140 1.5153 1.3101 1.2283 0.9634 0.5722 0.7464 0.7739 0.5752 1.0100 0.6156 1.5800 1.3757 1.5795 0.9922 0.9337 0.7449 androsterone sulfate 1.1213 0.9124 0.8651 1.5483 0.6397 1.5996 2.9645 0.6397 0.7339 0.6397 0.7807 0.6397 1.4146 0.9177 1.0073 0.9927 0.7766 0.8235 3.1683 0.6397 0.6397 0.6397 0.8746 0.6397 0.6397 1.4852 1.4490 0.6397 0.6397 2.4370 arachidonate (20:4n6) 0.8148 1.2779 2.0972 0.7111 1.0663 1.2716 1.1178 1.4295 0.9695 1.1851 1.2993 1.4150 1.0020 0.7896 1.0411 1.0910 1.0155 0.9520 0.9705 0.8098 0.6339 0.6733 0.9980 0.6270 2.3207 0.9886 0.4689 1.5104 0.8956 0.3540 bisphenol A monosulfate 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 caprate (10:0) 0.7714 2.9331 1.0108 1.0569 1.4581 1.1542 1.0884 1.0656 0.9877 1.3431 1.0303 0.8072 0.9757 1.3717 0.8473 1.2832 1.3695 1.5277 1.3902 0.9892 0.8340 0.9318 0.7729 1.0712 0.3291 0.4651 0.4201 0.4164 0.1435 0.2545 caproate (6:0) 0.5416 3.3144 0.8182 1.1041 1.9490 0.6491 0.7471 1.0951 1.1130 1.1438 0.4528 0.4528 0.4528 1.7516 0.9049 1.6112 1.2458 1.4290 0.5660 0.7796 0.4528 0.8261 0.4528 0.7649 0.4528 0.4528 0.4528 0.4528 0.4528 0.4528 caprylate (8:0) 0.6531 4.3041 0.9865 1.0000 2.0517 0.9777 0.8385 1.4451 0.9895 1.5493 1.0585 0.8015 1.0735 1.8595 0.6619 1.5357 1.6448 2.0090 1.1860 1.1008 0.9215 1.1535 0.6660 1.2226 0.2968 0.2627 0.2596 0.2882 0.1625 0.1625 catechol sulfate 1.3460 0.6506 1.3560 0.4574 0.9805 0.7928 0.5499 1.6578 1.3603 0.4159 2.3701 1.4260 1.3248 0.8584 1.4822 0.4840 1.4584 0.5083 0.6921 1.5016 1.5458 0.3488 2.0790 1.4282 0.9280 0.4248 0.1353 1.0195 0.2275 1.3709 dehydroisoandrosterone sulfate (DHEA-S) 1.6505 0.9384 2.1455 1.2705 1.0777 0.6604 3.9482 0.7483 0.7659 0.2217 0.9539 0.2217 1.2245 0.9529 2.0585 1.4576 1.0461 0.2915 4.1686 0.7568 0.7982 0.2217 0.8275 0.3445 0.5535 1.4409 2.2176 1.2837 0.4839 2.1876 deoxycholate 0.5457 1.3892 3.8055 0.7283 1.0000 1.2477 0.5806 0.5457 1.2440 0.7479 1.4303 0.8328 0.5457 1.0244 3.8260 1.3919 0.5457 0.8539 0.5457 0.6750 0.9820 0.6819 0.6603 0.6832 0.8221 1.2526 0.5457 1.6040 1.3645 1.1409 dihomo-linoleate (20:2n6) 0.4503 7.5763 1.0133 0.9867 0.4076 0.6113 3.0369 0.2402 0.5656 0.6657 3.9480 1.0915 0.8263 1.1398 1.3699 1.0439 0.9370 0.9096 1.8459 1.1041 0.5923 1.0755 1.5234 1.2200 4.3139 2.4231 0.4781 0.7626 0.9597 0.5049 dihomo-linolenate (20:3n3 or n6) 0.9267 1.8013 2.5410 1.1048 0.8422 1.0543 1.7036 1.1526 1.3671 1.0482 1.4366 2.5358 0.6928 0.7142 0.8367 1.6229 0.8823 1.0848 0.9854 0.6819 0.8988 0.7285 1.0146 0.9489 3.0398 1.1977 0.4217 0.7411 0.8942 0.3657 docosadienoate (22:2n6) 0.4478 7.0273 0.7128 0.8628 0.0933 0.9068 2.8953 0.2096 0.5610 0.5531 4.2648 1.0779 1.4804 0.8388 1.6510 1.1761 0.8332 1.3470 3.6774 1.1352 0.4714 1.0507 1.3738 1.3554 5.3987 1.7102 0.6922 0.9397 0.9493 0.4503 docosahexaenoate (DHA; 22:6n3) 1.0128 1.0774 1.6337 0.8014 0.6493 1.4159 1.0517 1.3166 1.2585 1.6482 1.3286 2.1164 1.1822 0.7027 0.8160 1.2835 0.6322 1.1434 0.9419 0.6883 0.8275 1.1675 0.9872 0.9361 1.4217 0.8302 0.2268 0.8716 0.7140 0.1229 docosapentaenoate (n3 DPA; 22:5n3) 0.8750 1.2929 1.6196 1.1278 1.0902 1.0730 1.0568 1.1146 1.2251 1.3129 0.9793 2.2573 0.9065 0.8104 0.9759 1.4767 0.8556 1.0397 1.0845 0.7811 0.7741 0.9794 0.8740 0.8896 1.0299 0.9827 0.4519 1.0173 0.7835 0.2672 docosapentaenoate (n6 DPA; 22:5n6) 0.4542 1.0015 2.3465 0.3894 1.2066 0.9640 0.3654 0.9154 1.3924 1.0686 1.1214 0.6283 0.3654 0.3654 1.6969 0.9511 1.5389 0.7914 1.0530 0.6016 0.6438 0.5414 0.3654 0.3654 4.8514 0.9985 0.3654 1.4935 1.3246 0.3654 docosatrienoate (22:3n3) 0.1715 15.3104 1.5977 0.6635 0.5276 0.5826 2.2428 0.4915 0.1715 0.3214 3.9474 0.1715 0.8448 1.3741 2.6431 1.0634 1.0000 0.3409 1.1139 1.0966 0.5436 0.5521 1.2657 0.8074 7.5818 2.6503 0.1715 0.8696 1.4025 0.1849 eicosapentaenoate (EPA; 20:5n3) 0.9155 1.3487 1.0088 1.1548 0.9483 1.0863 0.9645 1.2635 1.0399 1.1103 0.9912 1.3481 1.3393 0.9710 1.0533 1.3251 0.8415 1.1081 1.2912 0.7734 0.8961 0.9566 1.0753 0.8732 0.9032 0.8368 0.9306 1.1213 0.6287 0.6280 eicosenoate (20:1n9 or 11) 0.5525 6.8458 0.7939 0.8209 0.3667 0.7790 2.7643 0.3759 1.0105 0.7914 2.9729 1.7200 0.9252 1.1316 1.2459 0.7550 0.7134 1.0623 2.8908 1.0021 0.7717 1.3796 1.2032 1.3940 4.3803 1.7506 0.5209 0.7232 0.9979 0.5203 flavin adenine dinucleotide (FAD) 1.0708 1.0098 1.0894 1.2329 0.8928 1.2824 1.0041 1.0342 0.8883 0.9978 1.7170 1.2589 1.3930 0.9448 1.5506 0.8169 0.8183 1.7887 0.8801 0.9643 1.0022 0.7754 1.2156 0.9435 1.4382 0.8140 0.3657 0.8142 0.7344 0.4451 glycocholate 0.3868 1.0006 0.4826 2.0310 0.4880 1.2515 0.4821 0.4696 1.9178 0.7531 1.4408 1.4838 0.3868 1.0000 0.7411 2.4226 0.3868 1.1137 0.7483 0.4325 1.6824 0.4965 0.9999 1.6376 1.3134 0.3868 0.3868 1.9323 0.6761 0.3868 guanosine 1.1232 0.6880 1.1387 0.6889 0.8909 1.1887 0.8072 0.8950 0.9247 1.3108 1.1339 1.8790 0.9283 0.8861 1.0061 0.8384 1.1534 1.0880 0.8553 0.8600 0.9008 0.9939 1.0527 1.1585 1.3036 1.4194 0.7294 1.2830 1.0339 0.7596 heptanoate (7:0) 0.4985 3.5181 0.7884 1.0667 1.4490 0.7226 1.0000 1.0300 0.7586 1.2735 0.5325 0.7134 0.7588 1.2676 0.4985 1.2759 1.3407 1.5656 1.1376 1.0449 0.6010 0.8873 0.5342 0.7552 0.4985 0.4985 0.4985 0.4985 0.4985 0.4985 hippurate 1.2725 0.5717 1.9609 1.5632 0.5810 2.4858 0.5126 1.1283 0.4985 0.3966 1.1930 0.3291 1.2351 0.6663 2.2650 1.8118 0.9837 1.5872 0.6735 1.0163 0.5466 0.3786 1.0505 0.2973 0.7052 0.2166 0.3594 3.1563 1.2753 1.2733 histidine 0.9717 0.7401 0.9954 0.6198 0.9046 1.3409 1.3999 1.1197 1.0592 0.6243 1.5954 1.5412 1.0046 0.4788 1.0210 0.6871 0.7780 1.3300 1.2626 0.7346 1.1363 0.5911 0.9941 1.0260 1.1766 1.2142 0.8572 0.5177 1.2802 0.7831 hydroxypioglitazone* 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 hypoxanthine 1.0725 0.6285 1.1428 0.6924 0.8280 1.1281 1.1004 1.2124 0.9192 1.1622 1.0358 1.7366 1.0231 0.7161 0.8724 1.0754 0.7802 0.9556 1.3317 0.7885 0.8743 0.7451 1.0077 1.3771 1.7271 0.8600 1.0691 0.9923 0.7662 0.9288 ibuprofen 0.7674 0.7674 0.7674 0.7674 0.7674 1.2326 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 0.7674 inosine 1.2932 0.7684 1.4275 0.7318 0.9633 1.2805 1.0639 1.0085 1.0403 1.1964 1.1217 1.6478 1.1252 0.5857 0.9732 0.8503 0.8141 0.9202 1.1417 0.7266 0.9131 0.8063 0.9439 0.8804 1.6060 1.2202 0.9915 1.3811 1.0377 0.9367 Isobar: fructose 1_6-diphosphate_ glucose 1_6-diphosphate_ myo-inositol 1_4 or 1_3-diphosphate 1.0143 1.0922 1.0042 0.7607 0.8388 1.0411 1.0609 1.1732 0.7248 0.8009 1.0852 0.9958 1.4630 0.9168 1.0653 0.5928 0.5318 1.9863 1.3496 0.7749 1.5490 0.7946 0.8277 1.2996 2.6836 0.6434 0.5434 0.9022 1.0354 0.6925 laurate (12:0) 0.6870 2.5094 0.8997 0.9573 0.9909 1.2111 1.4262 0.9048 0.8467 1.0335 1.3039 1.0747 1.1409 1.2435 0.9912 1.2138 1.1834 1.2736 1.3956 1.0088 0.7255 1.0630 0.8542 1.2096 0.6583 0.6222 0.6193 0.5528 0.0991 0.4121 linoelaidate (tr 18:2n6) 0.2350 4.7020 0.3744 0.7280 0.2350 0.6491 3.8124 0.2350 0.2350 0.5606 4.2621 1.1091 1.2271 0.7777 0.8098 0.9909 1.0120 1.0000 2.7710 1.3205 0.5474 1.3392 1.5229 1.3638 3.1594 2.0335 0.7159 0.6241 0.6123 0.3622 linoleate (18:2n6) 0.4874 1.5544 0.8135 0.8795 0.7651 1.2109 3.0042 0.9632 1.3912 0.9965 1.3033 3.1802 0.7250 0.7928 0.7823 1.0023 1.1681 1.5273 2.5342 0.9102 0.7256 1.3652 0.9977 2.0839 1.9162 1.8731 1.1078 0.8608 0.7486 0.6039 linolenate [alpha or gamma; (18:3n3 or 6)] 0.3124 1.8762 0.3592 0.7856 0.4787 1.2302 3.0387 0.7673 1.2411 0.8118 1.5206 4.6571 0.5440 0.7876 0.5242 0.9278 0.8284 1.4161 2.5119 0.9908 0.5952 1.3329 1.0092 2.1927 1.2958 1.5311 1.3141 0.6304 1.2582 0.4442 margarate (17:0) 0.4731 3.7507 0.6267 0.7356 0.4664 1.1697 2.3009 0.3197 0.4962 0.7470 3.1288 0.7247 1.0520 0.9992 1.0008 0.8514 0.9720 1.4280 2.7567 1.2576 0.8886 1.2582 1.2944 1.0485 2.4754 1.1860 0.5824 0.8291 1.0344 0.7963 mead acid (20:3n9) 0.5246 5.5486 0.6852 0.7299 0.5487 0.9911 1.4907 0.3221 0.5682 0.5825 3.7606 0.4946 0.9578 1.0089 1.0175 1.1137 1.2511 1.2579 0.8584 1.1904 0.6594 1.0916 1.3275 1.3430 3.4903 1.0722 0.4386 0.4498 1.3683 0.5076 myristate (14:0) 0.4708 3.5975 0.5879 0.8108 0.5629 1.0190 2.8509 0.5214 0.5920 0.7132 2.4897 0.8794 1.5170 0.8991 1.0172 1.0318 0.9828 1.1318 2.7758 1.2679 0.7709 1.4082 1.0386 1.3695 1.3872 1.1087 0.8536 0.7900 0.2872 0.7768 myristoleate (14:1n5) 0.4273 5.4994 0.4590 0.8518 0.4545 0.9969 3.7135 0.3768 0.5393 0.7387 3.9483 0.8501 1.1452 1.1076 0.7982 1.4223 1.0088 1.2360 2.2960 1.3076 0.7000 1.8963 1.5153 1.5779 1.0031 1.2911 0.6905 0.3665 0.1799 0.3528 N-(2-furoyl)glycine 0.6591 0.6591 0.6591 0.6591 0.6591 0.6591 0.6591 1.1571 0.6788 0.6591 3.2025 0.6591 0.6591 0.6591 0.6591 0.6591 0.8716 0.6591 0.6591 0.9672 0.6591 0.6591 2.5117 0.6591 0.6591 0.6591 0.6591 1.0000 0.6591 1.0880 N-acetylalanine 0.6825 1.1906 1.0214 0.6005 1.0162 0.8754 1.0513 1.0292 0.6718 0.7922 0.9642 1.0000 2.3182 0.6259 1.6492 0.9944 0.9813 1.3882 1.7727 0.7158 0.6005 0.8239 1.0419 1.3914 1.6106 0.6005 0.7274 1.0473 0.6005 0.9602 N-acetylmethionine 1.1097 1.2825 1.2022 0.6875 0.8021 0.8901 1.4615 1.2358 0.7876 0.9749 0.9686 1.3059 1.9589 0.9464 1.2872 0.9558 0.9210 1.2751 2.4662 0.7099 0.7864 0.8339 1.0654 1.0251 2.0428 0.9134 0.7504 1.4660 1.0287 0.7406 N-acetylthreonine 0.9833 0.8333 1.1944 0.8319 1.2562 0.6691 1.0167 1.1132 0.5590 0.9369 0.8872 1.1952 1.5895 0.8245 1.2222 0.8772 1.1129 1.5439 1.8094 0.8797 0.9005 0.6408 1.1674 1.5342 1.5011 0.6803 1.0584 1.3137 0.9536 0.8748 nicotinamide adenine dinucleotide reduced (NADH) 0.6941 0.5299 0.7292 0.7993 1.0790 0.9481 0.7777 0.9716 0.6803 0.6205 1.1190 1.3256 1.3804 0.5728 1.3321 0.4163 0.8046 1.9229 1.3427 1.0337 0.7253 0.9650 1.1765 1.0284 2.2025 1.3454 0.8722 1.4595 1.1032 1.0477 nonadecanoate (19:0) 0.7442 1.7928 0.6860 0.8459 0.4493 1.4158 1.6402 0.6272 0.3976 0.7699 3.0875 1.1047 1.2308 1.1004 1.1817 0.8069 0.8256 1.7785 2.5958 1.3370 0.8567 1.1056 1.3765 0.9390 2.8849 0.9379 0.6653 0.8958 1.0610 0.7290 oleate (18:1n9) 0.5034 2.6033 0.7068 1.0035 0.5971 0.8737 2.6609 0.5828 1.1740 0.8820 1.7958 2.0358 0.7477 0.8122 0.8150 0.9965 1.0121 1.0958 2.3234 1.1003 0.7382 1.3420 1.1028 1.6214 2.1890 1.5354 0.7328 0.6796 0.8723 0.6621 oleic ethanolamide 0.9114 0.8824 1.2138 1.1348 0.7958 0.6896 0.9288 1.0424 0.4838 0.6420 1.4679 1.2866 2.2253 1.0697 1.0239 1.3788 0.9761 1.4625 2.2128 0.6568 0.6148 0.5776 1.2624 0.7151 1.4117 1.2190 0.6378 1.1952 0.5348 0.5935 p-acetamidophenylglucuronide 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 1.0347 0.9653 0.9653 0.9653 0.9653 0.9653 0.9653 palmitate (16:0) 0.6789 1.9511 0.7039 0.9144 0.7351 1.0022 1.8224 0.6212 0.9690 0.8600 1.8068 1.1072 1.0430 0.9285 0.9465 1.1061 1.0406 1.0681 1.6277 1.0498 0.9260 1.1267 0.9978 1.1139 1.3959 1.2075 0.8539 0.8910 0.6775 0.7603 palmitoleate (16:1n7) 0.3053 4.9152 0.4059 0.8482 0.3200 1.0732 3.7907 0.3322 0.4367 0.5149 3.8928 0.9979 1.5756 0.8963 1.0021 1.2822 0.8076 1.2791 3.0585 1.2452 0.7973 1.8723 1.3592 1.7052 2.3507 1.4266 0.8140 0.5790 0.3020 0.5881 palmitoyl ethanolamide 0.8776 1.1105 1.2748 3.8062 1.0302 0.9018 0.9698 0.7259 0.7050 0.6225 4.0169 0.8807 1.2384 0.8001 1.3079 1.7606 0.9556 1.0783 1.5085 0.7586 0.7733 0.8005 1.6937 0.7492 1.5599 1.8801 0.7929 1.1329 1.1283 0.7603 p-cresol sulfate 0.2991 1.9931 1.8053 1.3598 1.7901 3.5034 0.4821 0.1581 0.7651 0.8198 0.7870 1.1802 0.2453 2.1007 1.7580 1.3947 2.1993 2.0075 0.5148 0.1343 0.7043 0.7816 0.6396 1.2381 1.6522 1.5854 0.6359 0.5931 1.2664 0.3830 pelargonate (9:0) 0.7022 3.7284 1.0091 1.0013 1.6053 1.2821 0.9987 1.1588 0.9701 1.2595 0.9571 0.8438 1.0430 1.6557 0.8036 1.4540 1.4601 1.7681 1.3035 0.9909 0.6854 1.0179 0.6355 1.0435 0.2911 0.3550 0.2542 0.3599 0.0974 0.2002 phenol sulfate 0.9963 4.5108 0.4705 0.7672 1.2107 3.6100 0.6716 0.5759 0.3238 5.6786 1.5254 2.4670 1.0037 5.6336 0.3849 0.7843 1.6938 2.2466 0.7247 0.6192 0.3964 5.2516 1.2426 2.3871 1.0952 0.4222 0.7737 1.0534 0.3057 0.4619 phenylacetylglutamine 0.5717 2.0725 0.9769 0.9746 1.1150 2.9881 0.6022 0.6905 0.4633 1.0131 0.5720 1.7455 0.5239 2.7018 1.0892 1.1205 1.7567 2.1105 0.7759 0.5232 0.5989 0.9869 0.5153 1.6457 1.7201 1.6735 1.3045 0.9015 1.3604 0.5450 phenyllactate (PLA) 0.6787 1.0000 0.6787 0.6787 0.6787 0.6787 1.0208 0.6787 0.6787 0.6787 1.6022 0.6787 0.6787 0.6787 0.6787 0.6787 0.6787 0.6787 0.6787 0.8583 0.6787 0.6787 1.0749 0.6787 0.9915 0.6787 0.6787 0.6787 0.6787 0.6787 phosphoethanolamine 1.0710 0.9229 1.0784 0.9847 1.0172 1.0601 1.1683 1.0974 0.9759 1.0487 0.9330 1.2437 1.1078 0.9008 1.1342 0.8582 0.9290 1.2421 1.0490 1.0003 0.9997 0.9576 1.0999 0.9533 1.1461 0.9005 0.7187 0.9565 0.9818 0.6679 pregnen-diol disulfate* 1.0167 1.3433 0.7519 0.7519 0.7519 0.7519 0.8751 0.9881 0.7519 0.7519 0.7519 0.7519 0.8972 1.0801 0.7519 0.8209 0.7519 0.7519 1.1152 0.7647 0.7519 0.7519 0.7519 0.7519 7.5393 0.7519 1.0253 1.0119 0.7519 0.9727 pseudouridine 1.0095 0.8658 0.8957 0.9655 0.6824 1.2928 1.0996 0.7743 0.7436 0.9900 0.9905 0.7638 1.3169 1.1613 1.1422 1.1834 1.1118 1.2542 1.2164 0.7480 0.7600 0.9265 1.1077 1.1355 1.9072 0.9653 1.2311 1.1115 0.6536 0.8443 pyridoxate 1.8943 0.1461 0.1461 0.6964 1.0000 1.7482 0.1461 0.4882 0.1461 0.5575 0.1461 4.2552 1.6049 0.3764 0.1461 0.4779 1.2881 1.5427 0.6404 0.1461 0.1461 0.1461 0.1461 3.4175 0.1461 0.1461 0.1461 0.1461 0.1461 0.1461 pyroglutamylvaline 1.0478 0.5950 1.0740 0.4620 0.7023 1.5079 1.3274 1.2140 1.0117 0.3496 1.3369 1.7934 1.1696 0.3561 0.9883 0.4316 0.6236 1.5648 1.0378 0.7421 1.0996 0.4460 0.8771 1.1661 0.9727 1.2032 0.6188 0.3754 1.6878 0.5266 ricinoleic acid 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 S-adenosylhomocysteine (SAH) 1.1671 0.9129 1.1455 0.7805 0.7415 1.0381 0.9597 1.0105 0.6894 1.0067 0.9933 1.1802 1.2427 1.1437 1.3073 0.8623 0.6483 1.1622 1.2375 0.7264 0.8297 0.8450 1.0381 0.9474 2.0972 1.0974 0.7427 1.3682 0.7810 0.8287 taurochenodeoxycholate 1.9485 1.2196 0.4634 1.0349 0.4634 2.4302 0.4634 0.8927 0.8425 0.4634 0.5660 0.7099 1.4151 0.7913 0.4634 1.4228 0.4634 1.5510 0.4634 0.9651 1.2138 0.6884 0.7263 0.7586 1.1845 0.4634 0.4634 1.5438 0.4634 0.4634 taurodeoxycholate 0.3784 1.0901 0.3784 1.3476 1.1479 1.4716 0.3784 0.3784 0.9382 0.3784 0.6501 0.5388 0.3784 1.0000 0.3784 1.7287 0.3784 1.4225 0.3784 0.3784 0.9901 0.3784 0.3784 0.3784 0.5139 0.3784 0.3784 1.2534 0.9576 0.3784 undecanoate (11:0) 1.3775 2.1470 0.9665 0.9744 0.9895 1.0633 0.9713 0.7624 0.8166 1.7761 1.7007 1.0518 1.0329 2.0065 1.0053 1.5861 0.9907 1.2775 2.0943 1.0652 0.9947 1.1148 0.8125 1.9432 0.6475 0.5328 0.5200 0.6162 0.1929 0.4561 urate 1.0363 0.8831 1.5102 1.0754 0.6890 1.0408 0.9155 0.5407 0.6345 0.8631 0.9670 0.8161 1.1517 1.0944 1.6502 1.1897 1.2142 0.7646 1.0670 0.5970 0.6123 0.9100 1.0330 0.7120 1.8601 1.0459 1.0836 1.2493 0.9371 0.7090 uridine 1.0040 0.8335 1.1785 0.8059 0.8471 1.0144 0.8303 0.8374 0.8869 1.0223 1.0915 1.3718 0.9667 0.9539 1.0514 0.9439 0.9408 1.0298 0.9989 0.8464 0.8390 0.9694 1.0752 1.0011 1.3680 1.1914 1.0175 1.1380 0.9733 1.0437 uridine monophosphate (5^ or 3^) 0.8642 1.4360 1.1807 1.2500 1.0226 0.7578 1.4954 1.8260 0.7625 0.8517 1.1337 0.8148 1.2866 0.8329 1.3633 0.9774 0.7215 1.3912 1.2959 0.8883 0.8773 0.7505 1.1556 0.9336 1.7811 0.6806 0.6456 1.0577 1.2884 0.4551 VGAHAGEYGAEALER* 0.4721 2.6368 2.7137 0.4721 2.0326 0.9749 0.8754 2.6034 0.4721 0.9531 0.4721 0.4721 0.4721 0.4721 0.6054 1.0909 0.4721 0.4721 1.0000 0.4721 0.4721 0.4721 0.9530 0.9901 5.8152 1.0143 0.4721 0.6028 10.3941 0.4721 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 10-heptadecenoate (17:1n7) 5558 5312435 33971 CWRU_ID 10-nonadecenoate (19:1n9) 5775 5312513 33972 CWRU_ID 15-methylpalmitate (isobar with 2-methylpalmitate) 5698 38768 CWRU_ID 17-methylstearate 5987 3083779 38296 CWRU_ID 1-arachidonoylglycerophosphoethanolamine* 5731 35186 CWRU_ID 1-arachidonoylglycerophosphoinositol* 5479 34214 CWRU_ID 1-linoleoylglycerophosphoethanolamine* 5725 32635 CWRU_ID 1-oleoylglycerophosphoethanolamine 5928 9547071 35628 CWRU_ID 1-palmitoylglycerophosphoethanolamine 5940 9547069 35631 CWRU_ID 1-palmitoylglycerophosphoinositol* 5573 35305 CWRU_ID 1-palmitoylplasmenylethanolamine* 6153 39270 CWRU_ID 1-stearoylglycerophosphoethanolamine 6200 9547068 34416 CWRU_ID 1-stearoylglycerophosphoinositol 5800 19324 CWRU_ID 2,3-diphosphoglycerate 580 186004 C01159 15664 CWRU_ID 2-arachidonoylglycerophosphoethanolamine* 5674 32815 CWRU_ID 2-ethylhexanoate (isobar with 2-propylpentanoate) 3909 35490 CWRU_ID 2-hydroxyacetaminophen sulfate* 1703 33173 CWRU_ID 2-hydroxyhippurate (salicylurate) 2252 10253 C07588 18281 CWRU_ID 2-hydroxypalmitate 5508 92836 35675 CWRU_ID 2-hydroxystearate 5705 439887 C03045 17945 CWRU_ID 2-linoleoylglycerophosphoethanolamine* 5650 36593 CWRU_ID 2-methoxyacetaminophen sulfate* 1977 33178 CWRU_ID 2-oleoylglycerophosphoethanolamine* 5848 35687 CWRU_ID 2-palmitoylglycerophosphoethanolamine* 5790 35688 CWRU_ID 3-(4-hydroxyphenyl)lactate 1395 9378 C03672 32197 CWRU_ID 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 2815 123979 31787 CWRU_ID 3-indoxyl sulfate 2258 5177095 27672 CWRU_ID 3-methyl-2-oxobutyrate 1489 49 C00141 21047 CWRU_ID 3-methyl-2-oxovalerate 2106 439286 C00671 15676 CWRU_ID 4-acetaminophen sulfate 1779 83939 C06804 37475 CWRU_ID 4-androsten-3beta,17beta-diol disulfate 1* 3735 37202 CWRU_ID 4-methyl-2-oxopentanoate 2200 70 C00233 22116 CWRU_ID 5alpha-pregnan-3beta,20alpha-diol disulfate 3962 37198 CWRU_ID 5-oxoproline 744 7405 C01879 1494 CWRU_ID 6-phosphogluconate 588 91493 C00345 15442 CWRU_ID 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 5268 53481411 C17337 36776 CWRU_ID adenosine 2'-monophosphate (2'-AMP) 1497 94136 C00946 36815 CWRU_ID adenosine 3',5'-cyclic monophosphate (cAMP) 1979 6076 C00575 2831 CWRU_ID adenosine 5'diphosphoribose 964 192 C00301 558 CWRU_ID adrenate (22:4n6) 5684 5282844 C16527 32980 CWRU_ID androsterone sulfate 5011 5879 C00523 31591 CWRU_ID arachidonate (20:4n6) 5525 444899 C00219 1110 CWRU_ID bisphenol A monosulfate 4214 37172 CWRU_ID caprate (10:0) 5092 2969 C01571 1642 CWRU_ID caproate (6:0) 2766 8892 C01585 32489 CWRU_ID caprylate (8:0) 4367 379 C06423 32492 CWRU_ID catechol sulfate 1928 289 C00090 35320 CWRU_ID dehydroisoandrosterone sulfate (DHEA-S) 4771 12594 C04555 32425 CWRU_ID deoxycholate 5268 222528 C04483 1114 CWRU_ID dihomo-linoleate (20:2n6) 5722 6439848 C16525 17805 CWRU_ID dihomo-linolenate (20:3n3 or n6) 5600 5280581 C03242 35718 CWRU_ID docosadienoate (22:2n6) 6017 5312554 C16533 32415 CWRU_ID docosahexaenoate (DHA; 22:6n3) 5518 445580 C06429 19323 CWRU_ID docosapentaenoate (n3 DPA; 22:5n3) 5574 5497182 C16513 32504 CWRU_ID docosapentaenoate (n6 DPA; 22:5n6) 5625 445580 C06429 37478 CWRU_ID docosatrienoate (22:3n3) 5825 5312556 C16534 32417 CWRU_ID eicosapentaenoate (EPA; 20:5n3) 5442 446284 C06428 18467 CWRU_ID eicosenoate (20:1n9 or 11) 5955 33587 CWRU_ID flavin adenine dinucleotide (FAD) 2413 643975 C00016 2134 CWRU_ID glycocholate 5104 10140 C01921 18476 CWRU_ID guanosine 1675 6802 C00387 1573 CWRU_ID heptanoate (7:0) 3695 8094 C17714 1644 CWRU_ID hippurate 2136 464 C01586 15753 CWRU_ID histidine 757 6274 C00135 59 CWRU_ID hydroxypioglitazone* 4093 33200 CWRU_ID hypoxanthine 1313 790 C00262 3127 CWRU_ID ibuprofen 4951 3672 C01588 17799 CWRU_ID inosine 1630 1123 CWRU_ID Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate 572 36984 CWRU_ID laurate (12:0) 5288 3893 C02679 1645 CWRU_ID linoelaidate (tr 18:2n6) 5573 5280450 C01595 32420 CWRU_ID linoleate (18:2n6) 5533 5280450 C01595 1105 CWRU_ID linolenate [alpha or gamma; (18:3n3 or 6)] 5450 5280934 C06427 34035 CWRU_ID margarate (17:0) 5733 10465 1121 CWRU_ID mead acid (20:3n9) 5642 5312531 35174 CWRU_ID myristate (14:0) 5439 11005 C06424 1365 CWRU_ID myristoleate (14:1n5) 5338 5281119 C08322 32418 CWRU_ID N-(2-furoyl)glycine 1513 21863 31536 CWRU_ID N-acetylalanine 882 88064 C02847 1585 CWRU_ID N-acetylmethionine 1805 448580 C02712 1589 CWRU_ID N-acetylthreonine 846 439406 C01118 33939 CWRU_ID nicotinamide adenine dinucleotide reduced (NADH) 1554 439153 C00004 31475 CWRU_ID nonadecanoate (19:0) 6073 12591 C16535 1356 CWRU_ID oleate (18:1n9) 5660 445639 C00712 1359 CWRU_ID oleic ethanolamide 6553 5283454 38102 CWRU_ID p-acetamidophenylglucuronide 1377 4022661 33423 CWRU_ID palmitate (16:0) 5619 985 C00249 1336 CWRU_ID palmitoleate (16:1n7) 5477 445638 C08362 33447 CWRU_ID palmitoyl ethanolamide 6416 52922083 38165 CWRU_ID p-cresol sulfate 2896 4615423 C01468 36103 CWRU_ID pelargonate (9:0) 4847 8158 C01601 12035 CWRU_ID phenol sulfate 2199 74426 C02180 32553 CWRU_ID phenylacetylglutamine 2314 306137 C05597 35126 CWRU_ID phenyllactate (PLA) 2237 3848 C05607 22130 CWRU_ID phosphoethanolamine 644 1015 C00346 1600 CWRU_ID pregnen-diol disulfate* 3886 219833 C05484 32562 CWRU_ID pseudouridine 1104 15047 C02067 33442 CWRU_ID pyridoxate 2210 6723 C00847 31555 CWRU_ID pyroglutamylvaline 1755 152416 32394 CWRU_ID ricinoleic acid 5272 5282942 C08365 37464 CWRU_ID S-adenosylhomocysteine (SAH) 1821 439155 C00021 15948 CWRU_ID taurochenodeoxycholate 5218 387316 C05465 18494 CWRU_ID taurodeoxycholate 5243 2733768 C05463 12261 CWRU_ID undecanoate (11:0) 5207 8180 12067 CWRU_ID urate 769 1175 C00366 1604 CWRU_ID uridine 1467 6029 C00299 606 CWRU_ID uridine monophosphate (5' or 3') 635 39892 CWRU_ID VGAHAGEYGAEALER* 2687 41219 CWRU_ID METABOLITES_END #END