#METABOLOMICS WORKBENCH Hcarachoribeiro_20211011_144522 DATATRACK_ID:2881 STUDY_ID:ST001946 ANALYSIS_ID:AN003168 PROJECT_ID:PR001233 VERSION 1 CREATED_ON October 12, 2021, 9:53 am #PROJECT PR:PROJECT_TITLE Bipolar Disorder metabolomics analysis PR:PROJECT_TYPE MS untargeted analysis PR:PROJECT_SUMMARY MS untargeted analysis using FiehnLib and GOLM metabolite database for data PR:PROJECT_SUMMARY curation PR:INSTITUTE University of Campinas PR:DEPARTMENT Chemistry Institute, Department of Analytical Chemistry PR:LABORATORY Laboratory of Bioanalytics and Integrated Omics (LaBIOmics) PR:LAST_NAME Ribeiro PR:FIRST_NAME Henrique PR:ADDRESS Rua Sérgio Buarque de Holanda,s/n PR:EMAIL hcarachoribeiro@gmail.com PR:PHONE +55 19 3521 3018 PR:FUNDING_SOURCE CAPES PR:CONTRIBUTORS Henrique Caracho Ribeiro, Alessandra Sussulini, Matej Oresic, Alex Dickens, PR:CONTRIBUTORS Partho Sen #STUDY ST:STUDY_TITLE Bipolar disorder metabolomics analysis using FiehnLib and GMD for curation ST:STUDY_TYPE Untargeted GC analysis ST:STUDY_SUMMARY In this study we analyzed the blood serum from 14 controls and 14 BD patients ST:STUDY_SUMMARY using GC-MS under the conditions required for the use of FiehnLib library with ST:STUDY_SUMMARY GMD as secondary library for curation on a untargeted metabolomics approach ST:INSTITUTE new ST:DEPARTMENT Chemistry Institute, Department of Analytical Chemistry ST:LABORATORY Laboratory of Bioanalytics and Integrated Omics (LaBIOmics) ST:LAST_NAME Ribeiro ST:FIRST_NAME Henrique ST:ADDRESS Rua Sérgio Buarque de Holanda,s/n ST:EMAIL hcarachoribeiro@gmail.com ST:PHONE +55 19 3521 3018 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 28 ST:NUM_MALES 11 ST:NUM_FEMALES 17 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 19-79 SU:WEIGHT_OR_WEIGHT_RANGE 49-93 SU:HEIGHT_OR_HEIGHT_RANGE 1.5-1.9 SU:GENDER Male and female SU:HUMAN_ETHNICITY Brazilian SU:HUMAN_MEDICATIONS BD patients used a wide range of different medications, mostly mood stabilizers SU:HUMAN_MEDICATIONS and antipsychotics SU:HUMAN_INCLUSION_CRITERIA Controls: Any adult over 18 years respecting the excusion criteria / BD: Any SU:HUMAN_INCLUSION_CRITERIA adult over 18 years old with BD diagnosed by a psychiatrist, respecting SU:HUMAN_INCLUSION_CRITERIA exclusion criteria psychiat SU:HUMAN_EXCLUSION_CRITERIA Controls : negative history of any psychiatric disorder or use of any kind of SU:HUMAN_EXCLUSION_CRITERIA psychiatric medication / BD : concomitant diseases such as AIDS, hepatitis, SU:HUMAN_EXCLUSION_CRITERIA endocrinal or metabolic diseases, substance use (except nicotine dependence), SU:HUMAN_EXCLUSION_CRITERIA and pregnancy or postpartum period #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - B01 Condition:Bipolar RAW_FILE_NAME=B01.cdf; Sex=F; Age=19; Height=1.63; Weight=69; BMI=25.97012; Medication=valproic acid SUBJECT_SAMPLE_FACTORS - B02 Condition:Bipolar RAW_FILE_NAME=B02.cdf; Sex=F; Age=60; Height=1.5; Weight=77; BMI=34.22222; Medication=valproic acid, quetiapine, clonazepam SUBJECT_SAMPLE_FACTORS - B03 Condition:Bipolar RAW_FILE_NAME=B03.cdf; Sex=M; Age=45; Height=1.5; Weight=55; BMI=24.44444; Medication=quetiapine SUBJECT_SAMPLE_FACTORS - B05 Condition:Bipolar RAW_FILE_NAME=B05.cdf; Sex=F; Age=59; Height=1.59; Weight=93; BMI=36.78652; Medication=quetiapine, clonazepam, SUBJECT_SAMPLE_FACTORS - B06 Condition:Bipolar RAW_FILE_NAME=B06.cdf; Sex=F; Age=19; Height=1.59; Weight=49; BMI=19.38214; Medication=lavontringine, valproic acid SUBJECT_SAMPLE_FACTORS - B07 Condition:Bipolar RAW_FILE_NAME=B07.cdf; Sex=F; Age=40; Height=1.5; Weight=73; BMI=32.44444; Medication=lavontringine, Haldol, Clonazepam SUBJECT_SAMPLE_FACTORS - B08 Condition:Bipolar RAW_FILE_NAME=B08.cdf; Sex=M; Age=52; Height=1.58; Weight=74.5; BMI=29.84297; Medication=lavontringine,Aripiprazole, Sertaline, Bupropione SUBJECT_SAMPLE_FACTORS - B09 Condition:Bipolar RAW_FILE_NAME=B09.cdf; Sex=M; Age=24; Height=1.83; Weight=82; BMI=24.48565; Medication=lithium SUBJECT_SAMPLE_FACTORS - B10 Condition:Bipolar RAW_FILE_NAME=B10.cdf; Sex=M; Age=66; Height=1.66; Weight=66; BMI=23.95123; Medication=lithium, quetiapine, carbamazepine, clozapine SUBJECT_SAMPLE_FACTORS - B11 Condition:Bipolar RAW_FILE_NAME=B11.cdf; Sex=M; Age=19; Height=1.8; Weight=84; BMI=25.92593; Medication=lithium, olanzapine, clonazepam, SUBJECT_SAMPLE_FACTORS - B12 Condition:Bipolar RAW_FILE_NAME=B12.cdf; Sex=F; Age=40; Height=1.7; Weight=80; BMI=27.68166; Medication=lithium, carbamazepine, biperidene SUBJECT_SAMPLE_FACTORS - B14 Condition:Bipolar RAW_FILE_NAME=B14.cdf; Sex=F; Age=19; Height=1.68; Weight=51; BMI=18.06973; Medication=risperidone, lithium, quetiapine SUBJECT_SAMPLE_FACTORS - B15 Condition:Bipolar RAW_FILE_NAME=B15.cdf; Sex=M; Age=71; Height=1.68; Weight=64; BMI=22.67574; Medication=olanzapine, carbolithium, clonazepam SUBJECT_SAMPLE_FACTORS - B16 Condition:Bipolar RAW_FILE_NAME=B16.cdf; Sex=M; Age=34; Height=1.89; Weight=85; BMI=23.79553; Medication=clonazepam SUBJECT_SAMPLE_FACTORS - D01 Condition:Control RAW_FILE_NAME=D01.cdf; Sex=M; Age=33; Height=1.78; Weight=82; BMI=25.88057; Medication=NA SUBJECT_SAMPLE_FACTORS - D02 Condition:Control RAW_FILE_NAME=D02.cdf; Sex=F; Age=34; Height=1.7; Weight=72; BMI=24.91349; Medication=NA SUBJECT_SAMPLE_FACTORS - D03 Condition:Control RAW_FILE_NAME=D03.cdf; Sex=F; Age=25; Height=1.6; Weight=61; BMI=23.82813; Medication=NA SUBJECT_SAMPLE_FACTORS - D04 Condition:Control RAW_FILE_NAME=D04.cdf; Sex=F; Age=33; Height=1.66; Weight=59; BMI=21.41094; Medication=NA SUBJECT_SAMPLE_FACTORS - D05 Condition:Control RAW_FILE_NAME=D05.cdf; Sex=F; Age=49; Height=1.65; Weight=62; BMI=22.77319; Medication=NA SUBJECT_SAMPLE_FACTORS - D06 Condition:Control RAW_FILE_NAME=D06.cdf; Sex=M; Age=34; Height=1.71; Weight=70; BMI=23.93899; Medication=NA SUBJECT_SAMPLE_FACTORS - D07 Condition:Control RAW_FILE_NAME=D07.cdf; Sex=M; Age=28; Height=1.85; Weight=85; BMI=24.83565; Medication=NA SUBJECT_SAMPLE_FACTORS - D08 Condition:Control RAW_FILE_NAME=D08.cdf; Sex=F; Age=43; Height=1.63; Weight=72; BMI=27.09925; Medication=NA SUBJECT_SAMPLE_FACTORS - D09 Condition:Control RAW_FILE_NAME=D09.cdf; Sex=F; Age=31; Height=1.58; Weight=58; BMI=23.23346; Medication=NA SUBJECT_SAMPLE_FACTORS - D10 Condition:Control RAW_FILE_NAME=D10.cdf; Sex=F; Age=51; Height=1.64; Weight=68; BMI=25.28257; Medication=NA SUBJECT_SAMPLE_FACTORS - D11 Condition:Control RAW_FILE_NAME=D11.cdf; Sex=F; Age=79; Height=1.49; Weight=56; BMI=25.22409; Medication=NA SUBJECT_SAMPLE_FACTORS - D12 Condition:Control RAW_FILE_NAME=D12.cdf; Sex=F; Age=60; Height=1.55; Weight=67; BMI=27.88762; Medication=NA SUBJECT_SAMPLE_FACTORS - D13 Condition:Control RAW_FILE_NAME=D13.cdf; Sex=F; Age=52; Height=1.67; Weight=78; BMI=27.96802; Medication=NA SUBJECT_SAMPLE_FACTORS - D14 Condition:Control RAW_FILE_NAME=D14.cdf; Sex=M; Age=47; Height=1.67; Weight=72; BMI=25.81663; Medication=NA #COLLECTION CO:COLLECTION_SUMMARY The blood was collected in a Vacutainer tube, left at ambient temperature for 30 CO:COLLECTION_SUMMARY minutes, and then stored on ice for the blood to coagulate. Afterward, the CO:COLLECTION_SUMMARY samples were centrifuged at 3500 g for 15 minutes at 4 °C. The blood serum was CO:COLLECTION_SUMMARY collected and transferred to microtubes, stored at -80 °C for further analysis. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Samples were aliquoted into 100uL microtubes, and treated with sodium azide TR:TREATMENT_SUMMARY 0.01% (m/v), then stored in biofreezer at -80 °C until further analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The metabolites from serum samples were extracted by a simple protein SP:SAMPLEPREP_SUMMARY precipitation method, using 50 µL of serum and 150 µL of MeOH and 150 µL of SP:SAMPLEPREP_SUMMARY pentadecanoic acid as the internal standard. The mixture was vortexed, SP:SAMPLEPREP_SUMMARY centrifuged at 15000 RPM, subsequently separating and discarding the protein SP:SAMPLEPREP_SUMMARY phase. The aqueous phase was then dried in a SpeedVac at room temp and the dried SP:SAMPLEPREP_SUMMARY samples were then submitted to a two-step derivatization, where 10 µL of SP:SAMPLEPREP_SUMMARY methoxamine hydrochloride pyridine solution (40 mg mL-1) was added to the SP:SAMPLEPREP_SUMMARY sample, kept at 30 ºC for 90 minutes. After the first derivatization step, 90 SP:SAMPLEPREP_SUMMARY µL of MSTFA with 1 % (v/v) of TMCS (trimethylchlorosilane) was added, with the SP:SAMPLEPREP_SUMMARY sample being kept at 37 ºC for 30 minutes. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The following GC/MS conditions were used. An HP 5890 Series II oven was ramped CH:CHROMATOGRAPHY_SUMMARY by 10°C/min from 60°C (1 min initial time) to 325°C (10 min final time), CH:CHROMATOGRAPHY_SUMMARY resulting in a 37.5 min run time with cooling down to 60°C. 10 µL was injected CH:CHROMATOGRAPHY_SUMMARY into the Agilent split/splitless injector at 250°C in splitless mode. A 30 m CH:CHROMATOGRAPHY_SUMMARY long HP5-MS column with 10 m Duragard precolumn was used with 0.25 mm diameter CH:CHROMATOGRAPHY_SUMMARY and 0.25 µm film thickness. A constant flow rate of 1 mL/min helium was used as CH:CHROMATOGRAPHY_SUMMARY carrier gas. The quadrupole mass spectrometer was switched on after a 5.90 min CH:CHROMATOGRAPHY_SUMMARY solvent delay time, scanning from 50-600 u. The source temperature was set to CH:CHROMATOGRAPHY_SUMMARY 230°C and the quadrupole temperature was 150°C. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME HP/Agilent 5890 Series II CH:COLUMN_NAME HP5-MS (30m x 0.25mm x 0.25 um) + Duragard precolumn (10m) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME HP 5970 Series Quadrupole Mass Selective Detector MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The GC-MS conditions were the same as required to use the FiehnLib library (Kind MS:MS_COMMENTS et al., 2009). The data obtained were exported as ‘.AIA’ format in GC MS:MS_COMMENTS Chemstation then transformed in ‘.d’ using Agilent GC-MS translator and MS:MS_COMMENTS finally converted in ‘.abf’ format using MS-DIAL ABF file converter. The MS:MS_COMMENTS ‘.abf’ files were then analyzed in MS-DIAL (version 4.16) for peak picking, MS:MS_COMMENTS deconvolution and peak identification. The peak table containing the MS:MS_COMMENTS identifications from FiehnLib and the respective intensities in total ion MS:MS_COMMENTS chromatogram (TIC) from each metabolite were exported and analyzed using R MS:MS_COMMENTS statistical programming language (version 3.60) to evaluate the relative MS:MS_COMMENTS standard deviations (RSD) from each metabolite on the QC samples. Metabolites MS:MS_COMMENTS with RSD > 30 % were discarded due to excessive deviation through the batch. We MS:MS_COMMENTS opted to perform a second curation of the identifications using Golm Metabolite MS:MS_COMMENTS Database (GMD) since was observed a deviation of ± 0.2 minutes on the MS:MS_COMMENTS identifications comparing to the value shown in the library, caused possibly by MS:MS_COMMENTS the equipment. Metabolites that presented inconsistencies between both platforms MS:MS_COMMENTS were considered unknown, where some of these were just identified by their MS:MS_COMMENTS functional groups using one of GMD functionalities. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensities after normalization by Internal standard and log2 transformed MS_METABOLITE_DATA_START Samples B01 B02 B03 B05 B06 B07 B08 B09 B10 B11 B12 B14 B15 B16 D01 D02 D03 D04 D05 D06 D07 D08 D09 D10 D11 D12 D13 D14 Factors Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Bipolar Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control Condition:Control 2-hydroxybutyric acid -4.291787269 -5.960556484 -7.37580976 -5.050733293 -5.999947127 -5.609993306 -6.664762451 -5.311903669 -5.760213824 -4.998479368 -7.094877372 -5.843149015 -5.449306618 -5.036755076 -4.165527683 -7.193933663 -5.794194329 -6.476506231 -7.649934735 -7.721924827 -5.6489022 -6.089193224 -4.860101255 -6.566052037 -6.042578044 -5.843007114 -6.103902871 -5.882757412 2-ketocaproic acid -9.555766098 -9.442951992 -9.505383113 -10.10498044 -9.348091176 -9.721112261 -9.857213547 -9.763498617 -9.641556981 -8.671339869 -9.631635901 -9.82248855 -9.946175523 -9.453865865 -11.24230362 -9.926344092 -9.603739993 -9.54908833 -9.466449983 -9.684305608 -9.334464604 -9.512994312 -9.435550971 -9.26995078 -9.428656278 -9.320325229 -9.522510925 -9.436709763 2-ketoisocaproic acid -7.660550554 -7.996327111 -8.143495619 -8.007404623 -7.999711983 -7.73275498 -7.843729396 -8.078942299 -7.709137321 -11.41301303 -7.62404971 -7.60285828 -7.702567368 -7.138557983 -6.949429493 -7.916101031 -7.763223024 -7.43277112 -7.98327073 -7.928377169 -7.697230655 -7.20130282 -7.474618949 -7.703797781 -7.746675815 -7.395868042 -7.933236267 -7.431348329 2-ketoisocaproic acid 2 -8.399399574 -8.86843943 -9.432432014 -9.111640469 -8.837697351 -9.339080637 -9.364415438 -8.374541008 -9.000527482 -8.235205028 -9.155884579 -8.85423848 -8.526092973 -8.591349983 -8.121258881 -9.855880595 -9.124193332 -8.565615115 -9.217364925 -8.887799617 -8.21736484 -8.721606296 -8.900838741 -9.277651032 -9.799104338 -8.852534315 -9.712516518 -8.725362474 3-hydroxypyridine -8.752754247 -7.504229533 -9.042469844 -10.00464923 -7.427206222 -9.061180233 -8.183464792 -9.534165115 -8.320435553 -23.68645607 -8.162041874 -7.617265612 -7.622657147 -7.538378586 -21.40554194 -8.311446036 -7.503032041 -7.65980369 -7.850049093 -7.542041417 -7.685351 -7.599272076 -7.657306643 -7.256935867 -7.517485148 -7.476177475 -7.607917617 -7.488969179 3-indoleacetic acid -10.80256566 -10.31679194 -12.73090854 -14.02294118 -8.088130966 -12.91363499 -8.151201814 -13.40210543 -8.884184307 -11.42953034 -12.02869488 -9.422959068 -7.898037945 -8.070041458 -21.40554194 -10.50573969 -9.887793837 -10.96156173 -10.00887851 -9.417029562 -9.351554858 -8.661595589 -9.925290949 -9.468871597 -8.988235345 -9.885795382 -9.849889186 -8.851727506 alpha tocophereol -11.2011205 -9.890970613 -11.10781841 -12.49378005 -10.1919192 -10.32494964 -10.80971312 -10.39118543 -10.20459552 -11.04109575 -11.91821021 -9.981315715 -10.02405922 -9.788921623 -21.40554194 -10.7053026 -9.381874751 -10.63502411 -9.516286865 -10.74191448 -9.429950826 -9.61202884 -10.25981378 -9.806369629 -9.712410423 -10.13617912 -10.41961905 -10.52608553 arachidic acid -7.170294023 -6.747216923 -7.842756952 -8.8421406 -6.492505786 -8.081084909 -7.09710936 -8.361335969 -7.086403143 -7.557409766 -8.288726151 -6.547018242 -6.612825499 -6.781524805 -9.348408851 -7.33040369 -6.537600558 -7.067983341 -6.626065 -7.338816841 -6.350726427 -6.613665239 -6.742339267 -6.524158778 -6.60617075 -6.350312843 -6.424084775 -6.506330804 aspartic acid -10.62801592 -10.06301178 -14.33160798 -22.7815132 -11.18152901 -14.38733897 -10.0506801 -14.61233014 -12.00304996 -13.78837548 -14.60192734 -8.331205561 -8.592201367 -7.948657085 -21.40554194 -9.762569829 -9.645847674 -13.03368663 -10.45198453 -13.28815127 -8.799752939 -8.784169933 -8.070165447 -10.53674709 -10.78081912 -8.935966917 -9.060821473 -10.93944889 aspartic acid 2 -11.46446818 -8.240364247 -23.50445824 -22.7815132 -9.609518136 -23.56383678 -10.04198023 -23.59832516 -10.77585889 -23.68645607 -23.45513053 -8.65973918 -8.311055468 -8.138202453 -21.40554194 -11.37471841 -11.55673424 -11.13873453 -11.94619987 -14.95549254 -8.051123412 -7.463810663 -8.214179172 -8.442856927 -8.939718109 -9.708401743 -7.883545408 -9.358913308 benzoic acid -6.659515812 -6.388530034 -6.5020893 -7.113740243 -6.255553125 -6.553703192 -6.770907574 -6.742247411 -6.64699263 -6.456589553 -6.408774911 -6.493544047 -6.418968379 -6.3934532 -5.870480457 -6.898879331 -6.489509206 -6.739125672 -6.674285447 -6.649024272 -6.466570498 -6.521087104 -6.440566176 -6.456269087 -6.590709097 -6.421273278 -6.64106605 -6.426818895 cholesterol -2.387832625 -2.076334967 -2.444406208 -4.708588229 -1.195573036 -2.732261244 -1.930947954 -2.086042827 -2.000735849 -2.327426679 -2.957894597 -1.901566381 -1.606659289 -2.28387482 -7.409433056 -2.214107304 -1.588642692 -2.270731311 -1.494092613 -2.271579643 -1.357546627 -1.570031673 -1.637040416 -1.557993746 -1.400627792 -1.650326249 -1.675610645 -1.675338452 citric acid -8.619916303 -8.594889488 -23.50445824 -22.7815132 -7.457238831 -23.56383678 -6.63205805 -23.59832516 -10.77942209 -23.68645607 -23.45513053 -6.617843844 -5.813855377 -5.576662685 -21.40554194 -8.600811116 -6.9473556 -9.809217319 -7.790994656 -23.51653107 -5.567907386 -5.493254568 -6.482930136 -7.139033939 -7.700950495 -6.538468043 -6.256343818 -8.786158437 D-glucose 0.339088646 0.374395515 0.20321432 0.770641778 0.30954437 0.438121112 0.445644231 0.368867318 0.470746932 0.595609745 0.69366876 0.458290697 0.378511623 0.654225163 1.803383889 0.68350125 0.477701534 0.863062253 0.572989859 0.459431619 0.431049817 0.702456064 0.540568381 0.503238103 0 0.665015752 0.316473665 0.693939819 D-glucose 2 0.329307625 0.374395515 0.20321432 0.722945036 0.30954437 0.349584438 0.445644231 0.268703156 0.403632736 0.500613231 0.746966986 0.449130698 0.378511623 0.654225163 1.778739285 0.693993624 0.477701534 0.853663555 0.532347875 0.485426827 0.411813598 0.653268514 0.540568381 0.439912168 1.027221469 0.623436649 0.327361981 0.64842516 D-threitol -9.545032652 -8.566515951 -8.745749903 -9.516671423 -8.820575055 -9.690234069 -8.902413367 -9.146685813 -8.719348905 -8.796765319 -7.987833211 -9.071393837 -8.941281491 -8.250689573 -8.310934067 -9.42975922 -8.771113946 -9.05033595 -8.930931802 -8.482615582 -8.802550101 -8.677372564 -9.358023796 -8.824433387 -8.899024904 -8.956974406 -8.884689098 -8.995490959 DL-isoleucine -5.10170441 -5.088112735 -8.93793559 -16.12653641 -7.202894 -10.85276654 -5.886652159 -10.66738976 -6.369124245 -10.24375356 -9.952659192 -4.905412027 -4.950356865 -3.85213792 -9.454416442 -6.415102542 -5.530314581 -5.198833614 -5.459767412 -10.42351336 -5.204851958 -4.546471253 -4.461486036 -5.790601992 -5.677020753 -4.692519088 -7.197854308 -5.569639853 fructose -9.056452627 -7.780699778 -7.007950668 -8.50199475 -5.495943937 -8.809198728 -6.417497191 -8.661874012 -8.601424947 -8.743834358 -7.363381939 -7.374887384 -8.152446544 -7.71978572 -7.62992446 -7.994458755 -6.493322022 -6.050637042 -8.282332808 -6.583052483 -5.706434445 -8.069970183 -8.745696394 -7.877155951 -7.318523288 -8.020858997 -8.549928186 -7.449396533 fumaric acid -10.31204253 -9.787665763 -11.16198238 -22.7815132 -10.0190144 -10.55290942 -10.33386624 -10.45010139 -10.33490615 -10.52240694 -10.31554384 -9.778134394 -10.05698814 -9.366961446 -21.40554194 -10.39871245 -9.753775325 -9.789854273 -10.08613814 -10.27696372 -9.538643634 -9.66013207 -9.99150462 -9.833062686 -10.32191772 -9.967191273 -9.856934795 -10.1412819 galactitol (6TMS) -0.8625319 -0.861533544 -1.019991786 -0.50302716 -0.901156657 -0.908761858 -0.957846532 -0.940129807 -0.724808766 -0.673943886 -0.448907874 -0.797897571 -0.975233924 -0.482820979 0.31796111 -0.624209447 -0.872517295 -0.55204045 -0.81294258 -0.759579826 -0.930866216 -0.611658147 -0.729933882 -0.813952815 -0.0138058 -0.660846176 -1.041868773 -0.538102772 glucose 1,6-anhydro-beta (3TMS) -7.206942673 -7.207003597 -7.484147558 -7.583397408 -6.841454736 -7.585498129 -6.280186617 -7.366027162 -7.04548108 -7.166666884 -6.524114903 -7.047205737 -7.04850027 -7.009714527 -6.783783085 -7.631712332 -7.350581427 -7.652877711 -7.300100044 -7.608019293 -7.233108837 -7.478139614 -7.26704371 -6.905132032 -7.119745122 -7.084085982 -7.277497919 -7.069339134 glyceric acid -9.43894672 -9.435240899 -9.598855935 -10.64036688 -9.154766506 -9.216632757 -10.11798781 -9.609208334 -9.811889094 -9.797061436 -9.446797327 -8.724402484 -9.417655288 -8.728828512 -10.69347413 -9.142470367 -8.353082568 -8.785462324 -8.710903436 -8.982209947 -9.02991307 -9.158568018 -9.031230041 -9.619647534 -9.91303851 -9.483022498 -9.858470353 -10.1127747 glycerol -4.383261991 -4.527610664 -5.742302676 -4.19837239 -4.683215856 -3.702209 -4.727256744 -4.023533388 -5.292078304 -4.513836167 -4.348989608 -4.594483924 -3.885184758 -4.462702792 -3.034160902 -4.855342519 -4.285923288 -4.997596375 -4.940593644 -5.397203367 -4.889158769 -4.142599572 -3.676047048 -4.783441581 -5.007020694 -4.350746629 -4.239675655 -5.603411689 glycine -4.352131495 -4.285454457 -4.192925206 -4.545606958 -3.985601733 -4.517948104 -4.587482616 -4.599215618 -4.386433778 -4.212281563 -4.156963219 -4.190100209 -4.225411563 -4.385812088 -3.467941109 -4.454486629 -4.347086749 -4.561110247 -4.441488985 -4.382242887 -4.254014818 -4.395529747 -4.256056034 -4.279224565 -4.391449182 -4.037270764 -4.168407105 -4.10637115 glycolic acid -4.602629984 -4.759053161 -4.393408428 -4.167414481 -4.527050427 -4.737290159 -4.332674276 -4.886215008 -4.618467946 -4.547609082 -4.532186434 -4.674131403 -4.697953658 -4.363343274 -3.202163347 -4.154484395 -4.652133589 -3.89118917 -4.72793301 -4.537258564 -4.76010936 -4.765730127 -4.578002861 -4.611936021 -4.1269391 -4.295617134 -4.268032754 -4.186104451 heptadecanoic acid -5.2536471 -5.114767764 -6.285840137 -8.158606866 -4.844085541 -8.844246891 -5.41334185 -9.281774917 -5.335144004 -7.651653026 -11.61804469 -4.894759997 -4.945569812 -4.973020311 -13.14535064 -5.519125055 -4.991906976 -5.392805556 -5.050495306 -6.258836621 -4.848375684 -4.965227807 -5.012791286 -4.930092678 -5.058231118 -4.768491249 -4.777911611 -4.938975112 homoserine (4TMS) -6.598419193 -6.135883998 -6.215135447 -6.919881267 -6.002495924 -6.358471154 -6.351175844 -6.997495385 -6.509115743 -6.245989961 -6.571178288 -6.049398201 -5.937672476 -6.065649945 -6.25254298 -6.406830118 -5.868415291 -6.018531833 -5.841465721 -5.98792282 -5.733155046 -5.836156561 -6.21357189 -5.876744565 -6.185035254 -5.807575372 -5.950607216 -6.006262206 Isoleucine (1TMS) -4.737130342 -4.667768573 -13.04975488 -14.43389803 -7.16347846 -12.28628668 -5.232098825 -8.477945517 -5.580941468 -11.40998732 -13.86499076 -4.325763733 -4.154614781 -3.434607386 -14.49559967 -5.660016984 -5.244844602 -5.053339632 -5.19607155 -15.46026241 -4.440513501 -3.989813581 -3.958336774 -5.550507663 -5.57863973 -4.006457324 -5.850975699 -5.184050638 L-(-)-fucose -8.930074363 -8.594125787 -8.644923937 -9.384595407 -8.315084522 -8.826966646 -8.673771569 -8.617621025 -8.62149615 -8.486216452 -8.580115089 -8.529760143 -8.400414874 -8.251628507 -7.838114618 -9.211711187 -8.645776386 -8.959019908 -8.417103919 -8.39266348 -8.545853954 -8.386260052 -8.597108876 -8.615617186 -8.340654987 -8.276052753 -8.936620137 -8.375377887 L-(+) lactic acid -0.810321228 -0.493039299 -0.936601474 -7.475740707 -0.589706586 -0.872313686 -6.396144218 -0.716958169 -0.595102884 -0.295455884 -1.107857635 -0.012600037 0.038819249 -0.230297619 -6.189849317 -6.975629303 -0.534789188 -10.94221249 -0.881596778 -0.429198375 -0.311161681 -0.891587587 -0.617310415 -0.875392445 -0.095883363 -0.796418544 -0.818576719 -0.315263401 L-methionine -9.311817294 -8.322206829 -12.91700511 -22.7815132 -9.710037216 -12.38686333 -9.140934306 -23.59832516 -9.247194747 -13.65159797 -11.79983953 -8.218954847 -8.288222741 -6.937097173 -21.40554194 -13.43807989 -10.98259582 -23.01336476 -9.906015991 -10.57944052 -7.974663193 -7.895326259 -8.288980213 -9.528679779 -10.23663649 -8.632534374 -9.312606561 -9.50984356 L-pyroglutamic acid -4.530343456 -1.789131379 -10.7942547 -22.7815132 -2.779352127 -10.22182742 -2.825349632 -11.88688704 -3.922366578 -9.537746738 -10.60248964 -2.397586913 -1.788050374 -1.288702401 -21.40554194 -4.011043587 -4.109107326 -3.53569443 -4.681813854 -6.963182417 -0.845974456 -0.950403447 -1.759824909 -1.807737099 -2.424144075 -2.827378251 -1.437898658 -2.645688331 L-serine -5.770687765 -4.289620589 -10.36788151 -12.75565109 -4.129875538 -10.25535127 -6.059897892 -10.52473385 -5.059491338 -10.32087999 -10.3110985 -5.165122932 -4.103770741 -3.985510021 -11.66965985 -5.701713218 -5.729818212 -5.814833392 -6.245153959 -10.18810437 -3.74383386 -3.356440312 -3.999775272 -3.877787634 -3.975382153 -4.71099211 -4.343933387 -3.93106947 L-threonine -7.44981484 -6.509634033 -15.19283388 -22.7815132 -7.967713174 -11.6838397 -6.401214764 -11.9900782 -8.100579647 -11.25944893 -14.43373797 -6.387870546 -6.424135414 -5.423483603 -21.40554194 -6.121049693 -6.759405431 -5.69213247 -7.544953151 -16.15569013 -5.866028467 -5.858839864 -6.08943076 -6.753554666 -7.976312719 -6.19364278 -6.744009905 -7.441936428 L-threonine 2 -8.350312049 -8.266869861 -8.425297247 -9.339076344 -8.223053894 -8.309044724 -8.487658538 -8.350237489 -8.383164941 -8.277913034 -8.085269786 -8.250857808 -8.141838207 -7.975981482 -8.444902634 -8.727415664 -8.006194031 -8.252771628 -8.216257818 -8.231504963 -8.237033061 -8.174080444 -8.156358241 -8.320138758 -8.59104021 -7.930371834 -8.271455757 -8.541835788 lactose -23.48000519 -10.53443689 -12.4734677 -22.7815132 -11.65061701 -23.56383678 -10.53586883 -23.59832516 -10.18967963 -15.03865266 -23.45513053 -8.575335271 -8.652538961 -12.89473379 -21.40554194 -14.38697914 -13.51868735 -14.10867144 -10.45337358 -11.73281251 -12.42080581 -12.12024351 -13.45691867 -13.06089722 -11.26622791 -12.6197364 -10.45847494 -12.52205679 lauric acid -7.688464787 -7.998424027 -7.84748124 -8.575119972 -7.863596204 -7.642977577 -8.323696884 -8.060117128 -8.057365621 -7.382458479 -8.105201777 -7.764403258 -7.485844734 -8.003982752 -8.186308973 -8.37894183 -7.488464534 -8.159708709 -7.920186218 -7.607581455 -7.999172543 -7.750562047 -7.777244674 -7.358461691 -7.811447665 -7.870958437 -7.623706731 -7.964476767 linoleic acid -7.276202597 -8.056281749 -23.50445824 -22.7815132 -8.81017342 -9.28680807 -9.350140866 -10.80126313 -7.513928651 -9.960488106 -23.45513053 -8.510429444 -6.184942604 -8.188869149 -21.40554194 -8.623477955 -8.243685211 -10.2619592 -8.802830711 -23.51653107 -8.369498246 -7.602688155 -5.905392545 -6.442555087 -8.982597212 -7.673497046 -6.085390769 -9.533915365 maltose -11.17276368 -10.45659274 -11.6730825 -22.7815132 -10.54055343 -23.56383678 -9.346143633 -23.59832516 -9.446687807 -11.59099608 -23.45513053 -9.252143547 -10.5937233 -9.096463648 -21.40554194 -9.849046737 -9.601366851 -10.70431139 -9.894242851 -9.995306074 -9.693358981 -10.12583818 -10.17527625 -9.783700031 -9.26834765 -9.582819484 -11.0012767 -10.07325895 methyl oleate -7.252013096 -7.209448086 -8.626386723 -10.7979349 -6.778403616 -5.178017346 -7.527544189 -6.206719903 -7.36886022 -6.075517755 -8.70123741 -6.860637084 -7.121298562 -7.086692572 -6.421071857 -7.556588681 -7.170414662 -7.446012609 -7.218350188 -9.626240189 -6.978850557 -7.145245842 -6.977932781 -7.037842827 -7.077953611 -6.77953787 -6.796795221 -6.885068643 methyl stearate -3.96626719 -4.044488799 -3.96018936 -4.57909328 -3.90230107 -4.221392468 -4.395564112 -4.361597593 -4.190298792 -4.041135036 -3.97648077 -3.957828121 -4.152490253 -3.979842897 -3.435752979 -4.475084576 -3.980851935 -4.115896239 -4.067463183 -3.869764602 -4.053339926 -4.101385607 -3.835871116 -4.198124651 -3.894167675 -3.762737841 -3.883899438 -3.728515551 myo-innositol -6.159792552 -6.417644541 -5.935100273 -6.773109967 -5.946921894 -6.424186514 -6.300635485 -6.096292106 -5.092130334 -5.987613744 -4.927840619 -5.169453781 -5.314353145 -4.834542965 -5.506813738 -5.918331327 -5.795098436 -5.772862221 -5.654242139 -5.719780381 -5.520898367 -4.885600699 -6.118553558 -5.947860053 -6.101661829 -5.666259086 -6.21097643 -5.976095891 myristic acid -2.213650417 -3.147153586 -2.630237797 -2.640814466 -2.70194732 -2.045137051 -2.940594089 -2.159666793 -2.794278455 -1.656106844 -1.740616674 -2.055189259 -2.431470082 -1.68484546 -1.437319535 -2.579659866 -2.360904449 -1.59091702 -1.770301647 -1.410257922 -2.323537855 -2.751106632 -2.53034207 -2.464484306 -2.882601315 -1.864501809 -2.81155751 -2.164163093 octadecane -6.213541634 -6.094448048 -6.069925296 -6.171289996 -5.792933704 -6.161237704 -6.371722217 -6.400112274 -6.268141788 -5.939823009 -5.824949447 -5.875359397 -5.946853976 -5.990798429 -5.432156006 -6.323713978 -5.916822944 -5.961023848 -5.974129206 -5.935086989 -5.897726959 -6.069394411 -6.013352441 -5.974196781 -6.002805236 -5.727938794 -5.789207094 -5.823107642 oleic acid -4.564360356 -5.2065076 -14.97467203 -14.08925375 -5.603720282 -9.246579642 -5.914444926 -11.84333831 -5.304672109 -9.658538847 -9.256379327 -5.411943533 -3.669370596 -5.601902596 -9.757506193 -6.070626184 -5.432335047 -7.228784612 -6.598178704 -14.1646413 -5.330369321 -4.774296286 -3.195898367 -4.033831195 -5.780169157 -5.077739217 -3.469553646 -6.19268317 p-cresol -9.020064547 -7.05568717 -6.18567714 -22.7815132 -8.519629872 -7.951870542 -6.469264234 -5.635149665 -6.755790662 -7.140601093 -5.351097483 -5.194095254 -7.457066615 -6.848476207 -21.40554194 -7.635130906 -8.064386553 -8.739783311 -8.098723333 -6.049277385 -7.596780277 -5.659672538 -8.936225387 -8.398625317 -6.450665395 -7.358692554 -7.191225946 -6.366171863 palmitic acid -9.877960561 -10.2108485 -9.034915622 -10.60435345 -9.957688492 -9.321394303 -9.61482353 -9.60266664 -6.973349837 -10.34913941 -9.718530935 -10.27364187 -10.33870097 -10.31187219 -12.89273986 -10.09643445 -10.20783905 -9.229064253 -10.41394814 -9.671609584 -9.889755438 -10.19478291 -10.03907129 -10.22432094 -10.04439743 -9.874601384 -10.0038493 -9.975519019 palmitic acid 2 -1.086277482 -1.057189844 -1.047558673 -1.445721611 -0.900425921 -1.061528673 -1.231818485 -1.385452708 -1.246172058 -0.912409629 -1.201135352 -0.850551734 -0.903573263 -1.027775013 -15.31455707 -1.262433426 -0.932926193 -0.986201859 -1.104267442 -0.992450926 -0.949558255 -0.997042361 -0.877338846 -0.898929246 -0.971956834 -0.782579676 -0.724717173 -0.858053096 palmitoleic acid -9.813923248 -9.503928838 -23.50445824 -22.7815132 -11.33577747 -8.695271257 -11.64208217 -10.36151164 -11.63495761 -8.977228449 -23.45513053 -10.59274326 -7.901488047 -10.96329011 -21.40554194 -11.75763012 -10.48894456 -11.83008483 -12.26760299 -13.87531219 -9.899829219 -9.291461697 -8.399163938 -9.09459615 -10.93109848 -10.52138043 -8.570022508 -11.47552346 phenylalanine (2TMS) -9.987440944 -6.899449482 -23.50445824 -22.7815132 -8.007710363 -13.63620977 -11.19060166 -12.20927414 -8.291114389 -13.11438213 -11.46079654 -7.539284283 -7.660124376 -6.453881829 -21.40554194 -13.09991209 -12.47036072 -12.08844465 -10.91515992 -14.01060561 -6.524565236 -6.515475195 -7.254855554 -7.524509829 -6.881024278 -9.765391913 -7.251811933 -7.499984602 phosphoric acid -1.975837464 -2.076767132 -3.455797093 -3.27015393 -2.268611162 -1.936360343 -1.281700572 -2.3772886 -2.829389736 -2.946585659 -0.838920257 -1.458758414 -1.148841957 -1.326264168 0.832168103 -2.634153536 -1.682777742 -2.033498617 -1.849880364 -2.699774729 -1.08559293 -0.834629321 -1.258430173 -2.08900418 -2.435253467 -0.996961325 -1.755673083 -2.55258023 stearic acid -0.837045243 -0.70522951 -0.82218563 -2.137125257 -0.433993469 -0.833395879 -0.822270963 -1.335900792 -0.90259603 -0.659705206 -1.380019312 -0.452818696 -0.513037427 -0.575700981 -5.003871081 -0.748510828 -0.464936078 -0.460034758 -0.580865169 -0.673920805 -0.461645422 -0.528953327 -0.582109443 -0.499923888 -0.590705745 -0.375189143 -0.341082613 -0.414467681 succinic acid -9.18022336 -8.819254566 -8.954137711 -8.687437166 -8.758875558 -8.432407424 -9.383651434 -9.253283129 -9.20529274 -9.035348867 -8.20113646 -8.130686953 -8.178945403 -9.035326751 -8.540017049 -9.62215321 -8.986134989 -9.236077593 -8.205189591 -8.279742131 -8.899372139 -9.006810714 -8.972197526 -8.833443202 -8.298363135 -8.863313181 -8.061848885 -8.87184157 tryptophan (2TMS) -9.073755005 -5.722126486 -23.50445824 -22.7815132 -7.477905947 -14.04231172 -6.032078712 -23.59832516 -7.299839566 -23.68645607 -23.45513053 -5.355193596 -5.176556313 -4.182025372 -21.40554194 -9.748328924 -6.489191825 -23.01336476 -9.141150057 -23.51653107 -4.015364197 -3.833166691 -4.591952292 -5.342216124 -5.107751647 -5.363701863 -5.069315927 -5.392712867 Unknown -7.494777849 -6.377884839 -9.045354542 -10.29552746 -7.36253335 -8.837263105 -7.425427976 -10.95440067 -7.543705794 -8.942032149 -9.620240791 -7.567077259 -7.597181506 -7.773468766 -12.6368134 -7.755878598 -7.46428347 -7.446664344 -7.714208151 -8.070025076 -6.755600009 -7.698352542 -7.211860455 -6.438808629 -6.340477052 -7.493104494 -6.753166789 -6.458621902 Unknown 1,2-diol -7.868959642 -7.237254418 -8.948353986 -22.7815132 -6.744113391 -9.693980797 -7.153414274 -10.57134602 -7.327993147 -8.835104255 -11.4547875 -6.76835919 -6.706744675 -6.981386035 -21.40554194 -7.480131186 -6.368081588 -7.731899413 -6.416391072 -8.143915593 -5.424869712 -6.439042782 -6.555564076 -5.930482455 -6.309247599 -6.469012181 -6.440717693 -6.895616561 Unknown alpha aminoacid -8.501196884 -6.169942314 -10.73179293 -8.627433239 -9.3610625 -7.527801008 -7.082195698 -8.969315253 -8.326730097 -9.049829752 -10.04560567 -6.691045532 -6.057696312 -6.413140129 -6.948633145 -7.695636618 -6.812253182 -7.400046356 -7.5928094 -10.35678254 -5.660977318 -6.381020715 -6.076787825 -6.278431425 -6.842319409 -6.551284241 -6.644127061 -7.341023457 Unknown carboxilic acid -8.436380615 -8.320211134 -8.231641859 -8.678578733 -7.833922436 -8.43633247 -8.192951076 -8.620566297 -8.173089913 -8.092954358 -7.94377998 -7.944857454 -7.964847165 -8.167907548 -8.662807045 -8.365296547 -7.959955856 -8.065674409 -7.983603859 -7.888166131 -7.832914009 -8.008158693 -8.058940556 -7.93329027 -7.923170629 -7.829077358 -8.014076507 -7.995292316 Unknown carboxilic acid 2 -4.892812221 -4.530494317 -3.729533835 -14.06403075 -4.50187097 -5.82589433 -14.30676964 -3.698288889 -4.965723227 -3.92368946 -4.777149086 -4.38194763 -4.01644928 -4.853323755 -10.66268686 -13.38033225 -4.839759773 -12.09983803 -4.81612382 -4.723761742 -4.725368749 -4.81586021 -4.73868071 -4.373155915 -4.063190841 -4.748484042 -3.880756745 -4.068620688 Unknown carboxilic acid derivative -13.36494203 -9.758722083 -23.50445824 -22.7815132 -9.349337307 -23.56383678 -23.08285948 -23.59832516 -12.99125382 -23.68645607 -23.45513053 -12.19205679 -11.12852064 -8.660006043 -21.40554194 -23.02417131 -23.35110746 -23.01336476 -23.52850371 -23.51653107 -8.851209034 -10.8342051 -9.531171341 -9.305804147 -10.69096961 -23.40405634 -9.792089614 -10.60879449 Unknown carboxilic acid derivative 2 -4.791963927 -4.68415403 -12.15604875 -12.03287503 -6.336773465 -8.080342804 -5.234584372 -8.232927811 -6.421222961 -10.64828571 -11.44024003 -4.327812727 -4.209300258 -3.449023784 -12.919505 -5.67598347 -5.586677711 -5.084295373 -5.177654287 -12.48356931 -4.62340066 -3.990485315 -3.997360448 -5.565400208 -5.584897869 -4.015048552 -6.36362146 -5.194050013 Unknown lactone -9.558917406 -9.137631906 -10.36871978 -22.7815132 -8.88711957 -9.424950658 -9.512040816 -9.950068706 -9.495737558 -9.986436912 -11.20851698 -9.072708463 -8.389339104 -9.046170361 -21.40554194 -10.01840906 -8.341168652 -9.843187906 -9.102740999 -10.04220404 -8.85583158 -9.16359182 -8.663916267 -9.053626981 -8.949419054 -8.292445856 -8.61711732 -9.097695342 Unknown metabolite -1.687544921 -1.431189945 -1.500465515 -1.83997121 -1.290843312 -1.544397064 -1.666977966 -1.73116333 -1.668778864 -1.376506005 -1.317151282 -1.384838887 -1.427242947 -1.429857544 -0.802123865 -1.756905689 -1.297066607 -1.538062767 -1.346096324 -1.447015089 -1.288469852 -1.402581078 -1.470851628 -1.384799247 -1.494757122 -1.192441592 -1.343502075 -1.322142795 Unknown metabolite 2 -6.492193835 -6.014262109 -6.103037026 -6.436919768 -5.753566155 -6.188710786 -6.058899427 -7.104269786 -6.158245995 -5.379880332 -5.705472528 -5.486550911 -5.721976053 -6.00107206 -5.27672695 -6.232607754 -5.533070216 -5.811196926 -5.772314234 -6.111492679 -5.274488422 -6.019193771 -6.181963835 -5.582395534 -5.878898637 -5.771271249 -6.717457113 -5.897256818 Unknown primary alcohol -23.48000519 -13.49668061 -23.50445824 -22.7815132 -12.33751581 -23.56383678 -13.99268644 -23.59832516 -11.69897201 -13.99207537 -12.19920734 -13.05313429 -8.762590533 -11.71264412 -21.40554194 -23.02417131 -12.11582437 -23.01336476 -12.77935078 -23.51653107 -13.77012208 -11.71865927 -14.55608486 -12.66235324 -12.09742683 -13.57459474 -14.2532011 -23.24661753 Unknown sugar -5.129000424 -7.202662136 -5.178359283 -5.007161095 -6.553607265 -4.606630427 -5.216764446 -4.791865849 -5.863295436 -4.41311735 -4.105283047 -5.527838087 -6.1851325 -5.463989639 -3.952598543 -4.819541421 -4.447093263 -3.897933436 -3.942982353 -3.912222357 -6.392155489 -6.645751299 -6.542733026 -6.375722828 -6.32923092 -4.726152301 -6.813764995 -5.982145611 Unknown sugar 2 -9.079978341 -7.928514335 -6.679483343 -8.645657249 -5.038204641 -9.167967987 -5.956131821 -9.205068789 -8.361500354 -8.841033158 -7.269534364 -6.998208097 -8.267792565 -7.623771715 -7.544849698 -7.749344748 -6.357795315 -5.995390674 -8.370406884 -6.561152465 -5.707984976 -8.022551362 -9.033810415 -7.787906139 -7.045084651 -7.862960331 -8.432512918 -6.994072023 urea -6.461194312 -0.756681842 -6.963205349 -7.452392409 0.2793824 -7.459033304 -7.174936779 -7.235584241 -0.655629009 -7.026111919 -7.261528936 -1.915137326 -1.118050963 -0.4933909 -6.515361754 -7.714480384 -7.063756341 -7.773291603 -7.180784774 -7.467782825 0.567684509 0.702456064 -0.747402023 0.572362464 0.533681996 -6.379598395 -0.189754497 0.620410784 uric acid -23.48000519 -7.988393428 -23.50445824 -22.7815132 -8.863218601 -11.50714658 -13.26905505 -12.55593116 -14.51797742 -14.66967285 -23.45513053 -14.76849939 -8.713001481 -6.046847556 -21.40554194 -12.25311273 -11.12988619 -13.14776726 -14.93423846 -23.51653107 -6.832124916 -7.647691507 -7.454604252 -7.814723736 -8.534692174 -11.13139652 -6.969309069 -7.974526163 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB PubChem ChEBI KEGG METLIN 2-hydroxybutyric acid HMDB0000008 11266 1148 C05984 3783 2-ketocaproic acid HMDB0001864 159664 17308 C00902 4144 2-ketoisocaproic acid HMDB0000695 70 48430 C00233 5663 2-ketoisocaproic acid 2 HMDB0000695 70 48430 C00233 5663 3-hydroxypyridine NA 7971 NA NA NA 3-indoleacetic acid HMDB0000197 802 16411 C00954 5211 alpha tocophereol NA 1742129 NA NA NA arachidic acid HMDB0002212 10467 28822 C06425 401 aspartic acid HMDB0000191 5960 17053 C00049 5206 aspartic acid 2 HMDB0000191 5960 17053 C00049 5206 benzoic acid HMDB0001870 243 30746 C00539 1297 cholesterol HMDB0000067 5997 1307929 C00187 163 citric acid HMDB0000094 311 30769 C00158 124 D-glucose HMDB0000122 5793 4167 C00221 133 D-glucose 2 HMDB0000122 5793 4167 C00221 133 D-threitol HMDB0004136 169019 48300 C16884 140 DL-isoleucine HMDB0000172 6306 17191 C00407 5193 fructose HMDB0000660 439709 28645 C02336 135 fumaric acid HMDB0000134 444972 18012 C00122 3242 galactitol (6TMS) HMDB0000107 11850 16813 C01697 5148 glucose 1,6-anhydro-beta (3TMS) NA 91753463 NA NA NA glyceric acid HMDB0000139 439194 32398 C00258 280 glycerol HMDB0000131 753 17754 C00116 105 glycine HMDB0000123 750 15428 C00037 20 glycolic acid HMDB0000115 757 17497 C03547 3219 heptadecanoic acid HMDB0002259 10465 32365 NA 6578 homoserine (4TMS) HMDB0000719 12647 15699 C00263 5687 Isoleucine (1TMS) HMDB0000172 6306 17191 C00407 5193 L-(-)-fucose HMDB0000174 25310 62346 C01019 5812 L-(+) lactic acid HMDB0000190 107689 422 C00186 5205 L-methionine HMDB0000696 6137 16643 C00073 5664 L-pyroglutamic acid HMDB0000267 7405 18183 C01879 3251 L-serine HMDB0000187 5951 17115 C00065 5203 L-threonine HMDB0000167 6288 16857 C00188 32 L-threonine 2 HMDB0000167 6288 16857 C00188 32 lactose HMDB0041627 6134 36218 C01970 NA lauric acid HMDB0000638 3893 30805 C02679 5611 linoleic acid HMDB0000673 5280450 17351 C01595 191 maltose HMDB0037138 439341 18167 C00897 NA methyl oleate NA 5364509 27542 NA NA methyl stearate HMDB0034154 8201 NA NA NA myo-innositol NA 892 NA NA NA myristic acid HMDB0000806 11005 28875 C06424 196 octadecane HMDB0033721 11635 32926 NA NA oleic acid HMDB0000207 445639 16196 C00712 190 p-cresol HMDB0001858 2879 17847 C01468 4236 palmitic acid HMDB0000220 985 15756 C00249 187 palmitic acid 2 HMDB0000220 985 15756 C00249 187 palmitoleic acid HMDB0003229 5312427 28716 C08362 188 phenylalanine (2TMS) HMDB0000159 6140 17295 C00079 28 phosphoric acid HMDB0002142 57424078 26078 C00009 NA stearic acid HMDB0000827 5281 28842 C01530 189 succinic acid HMDB0000254 1110 15741 C00042 114 tryptophan (2TMS) HMDB0000929 6305 16828 C00078 5879 urea HMDB0000294 1176 16199 C00086 6 uric acid HMDB0000289 1175 17775 C00366 88 Unknown NA NA NA NA NA Unknown 1,2-diol NA NA NA NA NA Unknown alpha aminoacid NA NA NA NA NA Unknown carboxilic acid NA NA NA NA NA Unknown carboxilic acid 2 NA NA NA NA NA Unknown carboxilic acid derivative NA NA NA NA NA Unknown carboxilic acid derivative 2 NA NA NA NA NA Unknown lactone NA NA NA NA NA Unknown metabolite NA NA NA NA NA Unknown metabolite 2 NA NA NA NA NA Unknown primary alcohol NA NA NA NA NA Unknown sugar NA NA NA NA NA Unknown sugar 2 NA NA NA NA NA METABOLITES_END #END