#METABOLOMICS WORKBENCH Karin_20181018_005222_mwtab.txt DATATRACK_ID:1544 STUDY_ID:ST001084 ANALYSIS_ID:AN001769 PROJECT_ID:PR000721
VERSION 1
CREATED_ON October 30, 2018, 11:45 am
#PROJECT
PR:PROJECT_TITLE Multi-platform metabolomics data from Ndufs4-/- skeletal muscles
PR:PROJECT_TYPE Multi-platform metabolomics study
PR:PROJECT_SUMMARY Multi-platform metabolomics analysis of white quadriceps and soleus skeletal
PR:PROJECT_SUMMARY muscles from the Ndufs4 knockout (Ndufs4-/-) mouse model of human Leigh
PR:PROJECT_SUMMARY syndrome.
PR:INSTITUTE North-West University
PR:LAST_NAME Louw
PR:FIRST_NAME Roan
PR:ADDRESS Hofman Street
PR:EMAIL Roan.Louw@nwu.ac.za
PR:PHONE +27 18 299 4074
#STUDY
ST:STUDY_TITLE Multi-platform metabolomics data from Ndufs4-/- skeletal muscles (part -III)
ST:STUDY_TYPE Untargeted GC-TOF-MS of Ndufs4-/- quadriceps muscles
ST:STUDY_SUMMARY Untargeted GC-TOF-MS analysis of Ndufs4-/- and WT mouse white quadriceps
ST:STUDY_SUMMARY muscles.
ST:INSTITUTE North-West University
ST:LAST_NAME Louw
ST:FIRST_NAME Roan
ST:ADDRESS Hofman Street
ST:EMAIL Roan.Louw@nwu.ac.za
ST:PHONE +27 18 299 4074
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Mus musculus
SU:TAXONOMY_ID 10090
SU:GENOTYPE_STRAIN Ndufs4, https://www.jax.org/strai n/02705 8
SU:AGE_OR_AGE_RANGE 45-50 days
SU:GENDER Male
SU:ANIMAL_ANIMAL_SUPPLIER Jackson Laboratory (ME, USA)
SU:ANIMAL_LIGHT_CYCLE 12:12 h
SU:ANIMAL_FEED Rodent Breeder, Cat. #RM1845, LabChef, Nutritionhub
SU:ANIMAL_WATER ad libitum
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS - MQ_1 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_3 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_6 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_7 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_9 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_11 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_13 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_15 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_16 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_18 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_20 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_22 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_25 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_27 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_28 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_30 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_31 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_32 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_33 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_36 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_39 Genotype:WT Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_2 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_4 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_5 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_8 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_10 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_12 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_14 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_17 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_19 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_21 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_23 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_24 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_26 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_29 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_34 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_35 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_37 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_38 Genotype:Ndufs4-/- Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS - MQ_40 Genotype:Ndufs4-/- Muscle type=White quadriceps
#COLLECTION
CO:COLLECTION_SUMMARY Mice were euthanized between postnatal day (P) 45-50 via cervical dislocation at
CO:COLLECTION_SUMMARY the same time of day (8:00-9:00 AM) after overnight (12-h) fasting. From both
CO:COLLECTION_SUMMARY hind limbs, white muscle portions of quadriceps femoris, as well as soleus
CO:COLLECTION_SUMMARY muscles were collected. Tissues were snap-frozen in liquid nitrogen (within 15
CO:COLLECTION_SUMMARY min post-mortem) and stored at -80°C until used.
CO:SAMPLE_TYPE Muscle
#TREATMENT
TR:TREATMENT_SUMMARY The animals did not receive any treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Muscle tissues were finely minced and homogenized in the presence of internal
SP:SAMPLEPREP_SUMMARY standards using a vibration mill. Metabolite extraction was achieved using a
SP:SAMPLEPREP_SUMMARY modified monophasic Bligh–Dyer extraction method with a solvent ratio of 3:1:1
SP:SAMPLEPREP_SUMMARY (methanol:water:chloroform).
SP:SAMPLEPREP_PROTOCOL_FILENAME GC_quadriceps_sample_prep_protocol.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE GC
CH:INSTRUMENT_NAME Agilent 7890A
CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:MS_COMMENTS -
MS:INSTRUMENT_NAME Leco Pegasus HT TOF
MS:INSTRUMENT_TYPE GC-TOF
MS:MS_TYPE EI
MS:ION_MODE POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Normalized peak area
MS_METABOLITE_DATA_START
Samples MQ_1 MQ_3 MQ_6 MQ_7 MQ_9 MQ_11 MQ_13 MQ_15 MQ_16 MQ_20 MQ_18 MQ_22 MQ_25 MQ_27 MQ_28 MQ_30 MQ_31 MQ_32 MQ_33 MQ_36 MQ_39 MQ_2 MQ_4 MQ_5 MQ_8 MQ_10 MQ_12 MQ_14 MQ_17 MQ_19 MQ_21 MQ_23 MQ_24 MQ_26 MQ_29 MQ_34 MQ_35 MQ_37 MQ_38 MQ_40
Factors Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/-
1,1,1,3,5,5,5-Heptamethyltrisiloxane 1.65843744 1.882240067 2.254340272 2.598886236 2.14513929 2.014644395 2.351264106 2.150413893 2.227395371 2.339352043 1.569373736 2.635334614 2.638627964 2.752305496 2.712440336 2.613949419 2.607044836 2.68731112 2.517036075 2.815420933 2.584469601 2.663751058 2.043212647 1.756701253 2.113409028 2.467601957 2.155314046 2.133193315 2.296460026 2.209775701 2.802850519 2.690236293 2.586604257 2.559570107 2.660295274 2.749470199 2.405131337 2.656588052 2.613469224 2.52678161
1,1,1-trimethyl-N-{(2E)-1-methyl-3-(trimethylsilyl)-4-[(trimethylsilyl)oxy]-1,3-dihydro-2H-imidazol-2-ylidene}silanamine 11.60996995 11.71070127 11.89443654 11.98126899 11.80176679 11.59519458 11.63522759 11.66635833 11.55564118 11.43431694 12.49192058 12.96924108 12.98291914 12.51502861 12.73154874 12.83772319 12.85360869 12.65626063 12.71515752 12.72265816 12.55668305 12.22258483 11.92541075 11.859943 11.71040504 12.03017483 11.45131248 11.60806157 11.47222743 11.45316944 12.97293291 12.41301048 12.71786336 12.79723839 12.96705836 12.67082096 12.60888907 12.51880993 12.74935476 12.472393
1H-Indole, 7-methyl-1-trimethylsilyl- 2.889770968 3.721448523 3.973915267 3.390587203 3.671881782 3.352689393 4.168875191 3.266165054 2.966366115 3.319982107 3.950070502 4.164041039 4.220798107 -0.520474641 3.963598346 4.227800153 4.508469116 3.976190023 4.398661732 4.062432861 4.049597849 3.88423539 3.868182519 3.498606488 3.006903178 2.868043341 1.678249835 2.895019786 3.669467937 3.455078492 4.220263343 3.360003953 3.83242368 4.085652132 4.389495646 3.996938977 4.42427625 4.193927757 4.515011605 4.14139518
1-Methoxypropan-2-yloxytrimethylsilane 3.557521655 3.414446048 3.409909037 3.194659158 3.239981027 3.398852431 3.602067546 3.544559104 3.540413752 3.311561125 3.559488486 2.9934453 2.920822586 2.264222976 2.944059108 2.749215317 2.991545837 2.791205747 3.140520034 2.94230521 2.870879535 3.683596514 3.217354584 3.197812599 1.534558135 2.758930856 3.060227445 3.144058164 2.205573865 1.539442795 2.879594204 1.523555963 1.903951205 2.462386608 3.205224956 2.354161029 -9.070753443 1.957965853 3.019611455 2.526241414
2-Aminophenol, N,O-di(trimethylsilyl)- 4.264856754 3.993483863 4.177616651 4.127651275 3.873870698 3.626987195 3.701630798 3.424063168 3.334427149 3.240609874 3.151356024 4.056531955 3.968498895 3.20264043 3.729190419 3.563158379 3.744296565 3.605450292 3.554931511 3.264097058 3.221392538 4.69525893 4.139426112 3.936496275 3.63046628 3.738361314 3.096532604 3.315368363 3.294720375 3.212801399 4.117533118 3.761949326 3.794033198 3.847423346 3.834668988 3.127965856 3.396033807 3.141070951 3.498232988 3.158729222
2-Aminophenol, O-tert.butyldimethylsilyl- 6.945076084 5.566547553 6.240971042 7.755773444 7.380944501 7.382493857 7.561706775 7.568203855 7.70162539 7.60616356 7.705498809 7.628491161 7.722139439 8.251102362 8.009596633 7.966908272 7.864629604 8.134107049 7.893221087 8.289982354 8.092370742 6.52703843 5.872923475 7.011366231 7.563865789 8.061536529 7.697675059 7.713597094 7.408856695 7.274217153 7.443884421 7.849421494 7.689156568 7.807140619 7.971484064 8.139511261 7.548514147 7.927068847 7.951390449 7.955238691
2-Butenedioic acid (E)-, bis(trimethylsilyl) ester 3.652917659 3.903995646 4.239098255 3.41362286 3.840755073 4.09355918 4.515261511 3.958754756 3.589071412 3.642971532 3.047293293 3.502903117 3.211823266 3.256145342 3.485745397 3.202642797 2.922228578 3.674639321 2.624364249 3.772333849 2.82633028 4.293975803 3.865981199 3.49862451 3.184790255 2.954284604 3.356402978 3.431595914 3.419875694 3.148216107 3.492107418 2.655507904 3.03653792 3.825396115 3.038177515 3.308153402 3.103689938 3.082940668 3.318831196 2.688479428
2-Pentamethyldisilanyloxybutane 3.584476838 3.227335129 3.998313583 4.259874731 3.708499946 3.812938119 4.031316847 3.945939595 4.145437457 4.167616151 3.942274342 3.746079571 3.748045749 4.071708356 3.868673507 4.132805466 4.111925446 4.276752252 3.930118146 4.148492617 3.990769392 3.785634626 3.51822978 3.253213629 3.724809809 4.094761115 3.871016514 4.435355561 4.018038933 4.150721519 3.826888009 3.850097402 4.062761981 4.165793671 4.034773979 4.034317839 3.698308148 4.03957544 4.244164231 3.927251759
4,7-Bis(trimethylsiloxy)-2,4,7,9-tetramethyl-5-decyne 1.981166785 1.764698266 1.695781969 2.157114521 1.340842709 1.921585087 1.437852991 1.846790661 1.842449908 1.589505811 2.31718415 2.223578329 1.909060449 2.61587473 2.762074804 2.406562642 2.051950809 2.075605921 2.51374481 2.354593696 0.423180601 2.140736553 2.042384801 1.809470428 1.593713956 1.983709986 2.147236471 2.034720894 2.006877348 1.982134298 2.408688853 2.425189418 2.554256144 2.425198462 2.609648833 1.817715425 1.785172068 1.719061275 0.251531241 0.244658963
à-D-Glucopyranoside, methyl 2-(acetylamino)-2-deoxy-3-O-(trimethylsilyl)-, cyclic methylboronate 2.012483197 1.676825264 2.300277726 2.416730156 2.216830669 1.989404922 2.402736655 2.157495405 2.206639531 2.28893311 1.527079337 2.627209704 2.556213606 2.713697384 2.618395725 2.527264705 2.502210365 2.589717327 2.463773882 2.850345429 2.522842633 2.460788648 1.985149138 1.79061992 1.955609599 2.514123862 2.16235363 2.36096459 2.221938397 2.181943795 2.743614529 2.689396516 2.524545531 2.610730019 2.595967159 2.568696724 2.182026967 2.624380399 2.653143157 2.662429604
Aminomalonic acid, tris(trimethylsilyl)- 1.74610665 3.562741841 3.288922359 2.403493554 1.941005401 2.964632964 2.814707287 3.825395416 3.913034739 4.268177314 2.522447931 2.337408984 2.533695636 3.585061833 3.212330096 3.067005367 2.833296802 3.583706744 2.694817347 4.285685742 3.524355858 1.727165183 2.478393303 3.499522303 1.829991294 2.464984222 3.52823302 4.465718154 2.438580948 3.73671771 2.757528238 2.711154977 3.087059845 4.248416256 3.100076477 3.144994393 1.421444208 3.092811627 4.420511239 3.783004442
Bis(trimethylsilyl) sulfite 2.822218963 2.596390679 2.800235678 3.045579433 3.268916974 2.94497497 3.291433158 3.070440288 3.013508625 2.901043988 2.088438051 2.758354552 2.939316496 2.411558842 2.77798856 3.919142468 2.852020646 2.80776958 2.441180038 2.717773078 4.040665431 3.157334492 2.897217659 2.848633945 3.010576725 3.164995013 2.695677091 3.11995593 3.257297703 3.222914538 2.793470859 3.221572291 3.007623823 3.862259297 3.128332676 4.282222651 3.711741698 4.38581 2.649175314 3.86826651
Butanedioic acid, [(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester 3.958002327 4.013082267 4.208155422 3.8292736 4.339235915 4.877697664 4.739387023 4.84487106 4.358378609 3.923605102 4.213241703 3.956156595 3.874126181 4.283777711 4.737311714 3.891613879 3.763071016 4.639317363 3.611534098 5.166169061 3.948173934 4.54515035 4.327009101 3.610585663 3.421186355 3.271912942 3.892999192 3.942117772 3.521312582 3.467598167 4.060927537 2.99754099 3.858809224 4.861905965 4.141642101 3.98116674 3.662369256 4.090440836 3.582180392 3.630602032
Butanedioic acid, bis(trimethylsilyl) ester 4.495332565 4.855625659 6.09523826 5.496484729 3.36027725 6.419027603 6.772377466 6.706796452 5.752001995 4.56978894 5.924229262 6.892920248 5.961478173 6.03654178 6.718099103 3.932280386 6.326241157 6.69356474 4.596350251 6.929847044 6.04596246 5.778180635 4.109234498 4.602679101 -8.799949212 2.169695928 4.263994737 3.595410834 1.903484772 -9.218953725 3.453594392 -8.602799265 2.642816592 2.079308471 5.021816574 4.007237455 -9.070753443 2.607913107 4.792255294 5.304690262
d-Mannose, 2,3,4,5,6-pentakis-O-trimethylsilyl-, o-methyloxyme, 1Z- 3.082562615 0.265890403 1.742748136 2.154716208 3.813421985 1.516317865 4.101898843 4.245286358 3.796545495 -9.050625084 1.972352283 -8.462167732 3.108299452 4.77651646 4.887421296 4.708080025 4.576886086 4.82566932 4.397592593 -8.436323809 4.719170832 3.889928774 3.814828498 2.41432325 3.789557518 4.400741535 4.075760029 4.345230245 3.381926766 3.33567415 -8.472281721 4.392313707 4.531999287 4.78831408 4.887351753 4.661255552 4.116381901 4.591831691 4.802896575 4.620615578
Ethanedioic acid, bis(trimethylsilyl) ester 1.662099731 1.645667612 2.301861887 1.914512827 2.245520238 1.705043018 2.401642174 1.837024208 1.929302614 1.901401602 2.63993904 1.817663726 2.062455841 1.251842094 1.905709638 1.795907081 2.241744873 1.816837263 2.155815048 1.907490346 2.17416676 1.99454136 1.944372086 1.499948658 1.639800139 1.654631269 1.599189887 1.608022738 2.082975233 2.605604956 1.87783575 1.857736871 1.59678379 1.949850507 2.065059309 1.880717637 2.450553866 2.754085287 2.588942895 2.672909896
Ethanimidic acid, N-trimethylsilyl-, trimethylsilyl ester 0.954162213 1.41373599 1.406259672 -8.614264775 1.085624914 -9.113437612 -8.990683496 1.011386949 1.065514025 -9.050625084 0.269868096 0.682823927 0.583541998 -0.102996841 -8.493563195 0.783713115 -8.652137021 -8.521556571 -8.685463597 0.693629927 0.2854719 1.227080839 1.116419985 1.023663993 0.518594106 0.571371017 -8.90518364 -8.916388498 0.843430463 1.078454098 -8.472281721 0.352082831 0.553014244 0.547395477 0.370400014 0.205618871 0.230270939 -8.709256268 0.776139805 0.42143237
Ethylbis(trimethylsilyl)amine 2.702398497 2.346018384 2.830123845 2.988806339 2.788511845 2.618375387 2.691136291 2.621841282 2.688741079 2.649736526 2.377628894 2.743146475 2.774222841 2.704925169 2.791582336 2.701313907 2.730096337 2.765845315 2.631894919 2.877524424 2.709799169 3.081836171 2.603805001 2.420988788 2.562154342 3.047523756 2.613952095 2.674612716 2.622324144 2.530494493 2.673463488 2.692792511 2.650110792 2.696810746 2.847778999 2.68942503 2.502448915 2.540200603 2.683778438 2.568290698
Glycerol, tris(trimethylsilyl) ether 5.054571746 5.802234565 5.688989929 5.434040041 6.467573536 5.833189757 6.159279322 6.266040557 6.096832775 6.02903098 5.932974507 5.415525093 5.757266266 5.555051733 5.807717269 6.460289266 5.636746298 5.511299631 4.865419892 6.40046808 6.180304493 6.117690256 5.996618424 5.928185692 4.880278192 5.447675617 5.761802029 5.508113316 4.995397002 4.693084513 5.547450331 3.930428446 5.53636392 5.760402661 4.740783533 5.758549009 4.307422642 4.394683452 6.218754282 5.253015476
Glycine, N,N-bis(trimethylsilyl)-, trimethylsilyl ester 8.402709411 9.359823288 8.95129692 8.452741798 8.626627503 9.474818156 9.092574258 10.00108562 9.924216213 10.04900578 9.099712331 8.546886036 9.006295282 9.327660071 9.676626852 8.978941891 9.07325561 9.61884464 9.030646953 10.37864484 9.920966542 8.508584029 8.643198483 9.752631991 8.508537303 9.278658152 9.807544099 9.8552656 8.959135924 9.585475235 8.635743456 8.818435105 8.537103813 9.957479044 9.415040208 9.669031072 7.998605535 9.334795955 10.28114764 10.08889201
Glycolic acid 2TMS 0.763893779 0.557934518 0.632638685 0.075826318 0.229649853 0.132057342 0.571992844 0.832611785 0.597515302 0.522084242 0.624994396 0.070268112 0.00245091 -0.088431845 0.551047593 -0.117214259 0.329434407 0.12626107 0.133490618 -0.06104047 0.313556545 0.406285223 -0.004847444 0.499723639 -0.052072028 0.23341508 0.071511705 0.319410725 0.178341016 0.247888842 0.114778318 -0.509488235 -0.333110634 -0.501477941 0.059072091 -0.248380182 -0.66836441 -0.36521075 -0.286745266 -0.41517179
Hexadecanoic acid, trimethylsilyl ester 5.873965413 6.53543204 6.222289608 5.967043725 6.139863809 6.052369936 6.169540147 6.417449643 5.565601865 5.353375755 5.985968121 6.53725346 6.607995235 6.854441711 6.850414408 6.946573545 6.46879593 6.624851493 6.353614743 6.840245183 6.312222817 6.38288004 6.32432863 6.40421116 5.674577303 5.909598553 6.19271474 5.968864205 4.946036197 5.168579641 6.286687251 6.062535945 6.441511283 6.577679636 6.380424019 6.46660541 5.722740649 5.986296 6.361359916 4.884524216
l-Alanine, N-trimethylsilyl-, trimethylsilyl ester 10.10740353 9.134404239 9.648922771 9.305048677 9.246159533 9.263931063 9.712363491 9.498268963 9.417585229 9.574913036 9.419606861 9.109333178 9.150995484 8.505882117 9.53556798 8.666448046 9.212453907 9.448758682 9.22734378 8.962900546 9.783411933 9.306449698 8.461326071 9.124804636 8.899198413 8.995928244 9.036731421 9.54233765 8.839432585 9.234690496 9.150282298 8.213579619 7.947165338 8.573804425 9.587632883 8.7123922 7.778088399 8.471685471 9.241466268 9.124757152
L-Aspartic acid, N-trimethylsilyl-, bistrimethylsilyl ester 1.854270675 1.279389274 1.708138849 1.302360437 -8.931425311 1.493670007 2.017743049 1.760182616 1.831222791 1.590100154 1.77586484 1.398055766 1.359565425 0.772979047 -8.493563195 1.004472558 1.378727255 -8.521556571 1.292562446 1.456823016 1.036826292 1.586371884 1.08013518 1.23318708 -8.799949212 0.8595153 1.376391211 1.449807486 0.933460466 -9.218953725 1.348181159 -8.602799265 -8.647267756 0.85562768 1.615332559 -8.5564872 -9.070753443 -8.709256268 1.3929495 1.00537698
L-Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester 3.308812702 3.563201624 4.649986192 3.817037131 4.198669393 3.847833383 4.211393054 2.853786788 3.366100309 2.811895312 4.231747594 4.375093819 4.288427694 1.642843302 3.337021033 3.331671707 4.260906919 3.849373289 3.045745153 3.895370559 2.776882151 3.412041831 4.182604985 2.824338519 2.676393899 2.6642024 0.534347367 1.387309527 3.657193883 4.852256335 3.812340528 3.943559457 3.047026837 4.591589092 3.155698507 2.19496517 3.849613841 4.513299861 3.42663805 3.916080687
L-Proline, 1-(trimethylsilyl)-, trimethylsilyl ester 6.503228956 5.455744204 7.219941822 6.594283842 6.292518145 6.206834773 6.793778538 5.216032261 5.902251939 5.406323658 6.190489565 6.757602539 6.967091523 4.648783305 6.150854352 6.26898459 6.913357332 6.633245122 6.235066258 5.526330189 6.474857935 5.441087588 5.703272437 4.976118551 5.034767023 4.911859199 3.290266136 4.142323523 5.55420386 5.643678444 6.104152889 5.449437329 5.49905163 6.065511443 6.477633871 4.012937867 5.482735172 5.982878512 4.964510822 5.318092534
L-Proline, 1-(trimethylsilyl)-4-[(trimethylsilyl)oxy]-, trimethylsilyl ester, trans- 3.764388498 4.941426032 4.636517889 4.412047468 3.442493121 2.136767344 4.223882724 1.837050371 1.836947609 2.629907255 2.703151836 5.08319012 4.368800101 -8.418396753 4.710691946 3.505527916 3.624823622 2.81370598 3.53156031 3.698466422 3.053928801 2.625829632 3.288791999 5.110572615 0.53944947 -8.401609785 0.029449398 1.993751502 1.35883678 0.199987894 3.412521494 2.124576076 2.921451144 4.158820695 2.074606814 1.975296426 -9.070753443 1.011774382 2.364240425 1.800833988
L-Proline, 5-oxo-1-(trimethylsilyl)-, trimethylsilyl ester 6.91237238 8.911118994 8.094731492 6.97464598 7.448107532 7.550246048 7.558452497 7.386410095 7.236653892 7.108027406 7.348659918 8.009831773 8.113132201 6.189731294 7.512009935 7.802898758 7.846538198 6.95987035 7.283280889 7.993838385 6.772204733 7.619550699 8.221210045 8.36369456 6.849072571 5.758336379 4.831745788 5.144127544 6.110867806 6.307788028 7.535545346 7.444035963 6.51993159 7.829462599 7.499602574 6.553321934 6.920430351 7.279938101 8.172622059 6.452060883
L-Valine, N-(trimethylsilyl)-, trimethylsilyl ester 6.213921467 5.848384058 6.739875465 6.426126374 6.564660158 6.214111826 6.589269145 5.825207227 6.240479063 5.91212773 6.144655586 6.132916116 6.171854675 4.713417372 5.961350863 5.46822916 6.149352516 6.232166033 5.473503322 5.8947539 5.508367748 5.819286366 6.023317349 5.509256547 6.229016727 5.928789948 4.741128778 5.177487087 6.145993474 7.105343876 5.535960651 6.329984875 4.817260272 6.246026122 5.391101681 4.990434108 6.076762282 6.636200246 5.399854505 6.501296411
N,N-Diethyl-1,1,1-trimethylsilylamine 1.218402196 2.420718734 2.52043244 1.643593013 1.995348254 1.54419557 1.322250348 1.312118316 1.150692096 0.853054649 1.620017696 1.870759875 1.806070228 0.260964449 0.84964352 1.109699344 1.31604966 0.720970828 0.982525517 0.722343231 0.394011866 2.175203681 2.592384925 2.131728908 1.081072718 1.230355592 0.626422751 0.869346909 1.362405845 1.3082862 2.008513325 0.393616277 1.3945725 1.62021976 1.557843561 0.699357091 1.453900711 0.440357762 0.889228654 0.348963555
N,O,O-Tris(trimethylsilyl)-L-threonine 3.160980739 3.356331115 3.781421499 2.703647117 2.176911614 1.762015861 2.406798243 0.706346843 1.316334674 1.062116567 1.535988167 3.229476576 3.385602241 0.337324609 2.497721042 2.043907229 3.025627677 2.64829118 2.602439284 1.325686762 2.339682466 2.781462275 2.207740717 2.414696474 1.543824501 0.537910178 -1.013886768 0.545446181 0.282592404 0.895081574 3.152513044 2.410138606 1.04731535 2.191062507 3.372448195 1.21435623 0.949335481 1.755455338 2.332220143 1.941335256
N,O-Bis-(trimethylsilyl)leucine 5.145905011 5.007052609 5.998287312 5.200669067 5.348149355 5.119260878 5.411382184 4.261828841 4.679656932 4.11778571 5.372461711 5.664858166 5.587747008 3.194001472 5.030158678 4.589645914 5.604957228 5.250242442 4.774907426 -8.436323809 4.536230292 5.006789613 5.339846092 4.209430134 4.534288891 4.1756366 2.37897267 3.352535725 5.097128404 6.468361511 5.095846331 5.77816694 4.223148398 5.763147228 4.876023287 3.634087817 5.6167156 6.195182814 4.696653843 5.697249721
Octadecanoic-Acid 3.567989381 4.538761705 4.299760121 3.997308041 4.062312045 3.818970224 3.997928418 3.695871294 3.362871162 3.05491911 3.448859186 4.293540451 4.425502888 5.071561146 4.763976862 5.076551835 4.468685231 3.360903326 4.473234661 4.911862585 4.414723614 4.637733206 4.587828916 4.330699248 3.876568447 3.878189795 3.651122742 3.505516965 2.807361421 3.113011247 4.474661165 3.812240278 4.654403895 4.685001185 -8.457520158 3.256319323 2.744391406 4.142501136 4.657475576 4.274010712
Oleic acid, trimethylsilyl ester 1.960124066 2.901487103 2.820800147 2.9138981 2.940725118 2.79458124 3.057536446 3.0078484 -9.013884755 1.865354597 2.754639003 -8.462167732 3.542022998 4.094288292 3.672997142 3.861870465 2.995806229 -8.521556571 1.124206534 3.716628945 0.782684825 3.445289744 3.485722971 2.736252628 1.964966546 2.688423679 2.924965344 -8.916388498 1.548964781 -9.218953725 2.002429594 -8.602799265 3.500054758 3.813519254 2.660243236 2.224300705 -9.070753443 -8.709256268 3.130337701 1.493248836
Oxalic acid 8.071542075 7.233627057 7.581053018 8.224692715 7.644867984 7.784850085 7.840954638 7.871454945 7.823261482 7.673306665 8.10007253 7.585708847 7.444302519 7.779065455 7.724371981 7.683364585 7.516445165 7.647199246 7.410732207 7.567316342 7.461103953 8.083095235 7.489449178 7.397406549 7.844209845 8.13911274 7.822652843 8.095585479 7.693731324 7.583416391 7.700884471 7.598300783 7.556180179 7.716860333 7.642964461 7.544387124 6.966450524 7.403701424 7.462651359 7.242522264
Phosphate 3TMS 11.21940019 11.18295812 11.35951236 11.43262929 11.33386266 11.05938938 11.27912508 11.09593448 11.1296002 11.16852893 11.38641611 11.9400814 11.86111802 11.23548444 11.52146779 11.84771831 11.76190496 11.59128187 11.79010466 11.68076731 11.67094337 11.60352148 11.33355934 11.34733833 11.15950797 11.43803295 11.1170696 11.20111166 11.06458114 11.15290031 11.93915403 11.50682027 11.52993377 11.77133518 11.85466206 11.53643782 11.51070473 11.72262979 11.60493892 11.47830696
Propanoic acid, 2,3-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester 0.548697205 0.580586559 0.931424966 0.644949899 -0.192188078 1.21801119 0.516239818 1.291219912 1.256746346 -0.269055593 1.124007856 0.713973574 0.351746651 0.751250021 1.304400252 -0.90664751 1.154613256 1.051270299 1.21090226 1.260063289 0.768565136 1.569089441 0.115113838 0.152643758 -8.799949212 -0.616989284 0.036884521 0.440188184 -1.35786431 -1.463621053 -0.282661203 -8.602799265 -8.647267756 -8.769994453 1.504898568 0.045235259 -9.070753443 -1.153072188 0.5519944 0.33938606
Propanoic acid, 2-[(trimethylsilyl)oxy]-, trimethylsilyl ester 12.27472919 11.98064744 12.4267625 11.38266004 12.32183126 12.25556548 10.67807149 12.36244417 12.33435402 12.21307602 13.10091253 12.81827668 12.85895475 12.21367478 12.77732153 12.5488731 12.84253108 12.72405284 12.91842877 12.91619311 12.86146104 11.64424983 12.36865613 12.3328515 11.48129811 12.23215255 12.09206451 12.17384593 11.47279523 11.09655672 12.55561366 11.53112076 11.84917705 12.36965472 12.97200209 12.56000008 9.031477221 12.00703668 12.94093911 12.55361973
Propanoic acid, 2-methoxyimino-, trimethylsilyl ester 5.460343552 5.402861502 4.403603819 3.912248629 0.487684702 4.73155417 3.770606155 4.591255557 4.728185976 4.146668141 4.836941662 3.901535911 3.594857874 4.096035143 4.281563744 2.561328368 4.070661773 4.028655281 4.297491813 4.383009837 4.590197644 5.355939658 3.833364624 3.335351467 0.300967028 0.678162666 4.331213784 4.436070734 -0.190122538 -1.512023345 0.201484386 -2.193115988 -3.084291793 -1.806730058 4.00513925 0.0223008 -8.072749076 -2.214987792 4.033312796 0.933416138
Propanoic acid, 2-oxo-3-trimethylsilyl-, trimethylsilyl ester 1.242463673 1.633250428 1.408665621 1.176169125 1.142545487 1.131965773 1.538012546 1.455210511 1.494788803 1.260096666 0.714499654 0.872527004 0.695374249 0.458534387 1.009472602 0.606917759 0.6442649 0.588449011 0.668928674 0.836740486 0.767778808 1.548794649 1.276949289 1.224692353 0.237833598 0.796762655 0.959149019 1.112476801 0.738832876 0.507297744 0.928039078 -0.035983304 0.165012386 0.503220638 0.755901956 0.420586303 -0.839063464 0.097786276 0.909665887 0.505610926
Serine, N,O-bis(trimethylsilyl)-, trimethylsilyl ester 1.819906399 2.715430134 3.037593179 0.46773734 -0.37089542 -9.113437612 -0.28800636 -9.019902172 -9.013884755 -9.050625084 -0.919917451 2.155551046 2.361788667 -8.418396753 0.548321273 0.36875917 1.806589912 0.68856017 1.037118801 -8.436323809 0.479275669 1.551703115 1.315159929 2.399908853 -8.799949212 -8.401609785 -8.90518364 -8.916388498 -9.136874557 -9.218953725 2.755722277 0.690467512 -0.349099552 0.813040375 2.219405924 -8.5564872 -0.189460628 -0.61882392 1.135231133 -0.3567347
Silanamine, 1,1,1-trimethyl-N-(1-methyl-2-phenylethyl)-N-(trimethylsilyl)-, (ñ)- 2.088853431 1.999908815 2.923066802 2.041539562 1.131961364 1.978863656 2.586236813 1.839641025 2.694908547 2.720300187 3.618253081 2.479793205 2.957063077 1.236417128 3.379593068 3.761350275 2.628062985 3.81518619 2.592559446 2.899718648 3.640504266 0.691367459 0.729279573 1.682567734 0.581560602 0.125224736 0.349371256 1.445550827 0.299422733 0.840973115 2.084453868 0.961255016 0.670565305 1.557912723 0.93916406 0.505763188 0.764995436 0.913448919 0.811550431 2.457419854
Tetrasiloxane, decamethyl- 2.118179167 1.4847509 2.166789916 2.342288622 2.310887121 2.158985192 2.415301125 2.049048418 2.456146694 2.210191561 2.56520686 1.973439659 1.808023637 2.10358432 2.034857035 1.74040855 1.814981283 1.97989015 1.756709547 2.507725936 2.021328159 2.165474364 2.097751349 1.861889929 1.67062593 2.510617391 2.342657816 2.709494251 2.229191719 2.354995586 2.13921421 1.979383333 1.620617267 1.979006365 1.894118776 1.911364972 1.717970282 2.033439674 2.048343876 2.045165297
Tris(trimethylsilyl)carbamate 4.601044283 4.699343151 5.160739368 4.775005024 5.075166851 5.041089065 5.291240705 5.147223922 5.241210333 5.237971583 5.631080889 4.662717246 4.763962801 4.039899127 4.507920188 4.494867718 4.693556309 4.49667794 4.610124356 4.603263822 4.536150794 4.8754182 5.024105106 4.735661632 4.597556335 4.978427985 4.717768908 4.97428341 5.260569135 5.539879606 4.658851006 4.079958765 4.371279204 4.606541276 4.770044051 4.534654463 4.689408101 4.57341611 4.833357996 4.645342785
Tris(trimethylsilyl)hydroxylamine 1.708020322 1.325068957 2.184806013 2.396039501 2.447688047 2.426259517 2.688269107 2.899182754 3.063389031 3.091542566 3.180670383 2.104650949 2.456744735 2.451576899 2.653230765 2.491302916 2.639784825 2.753612034 2.764613053 2.946822004 2.951267241 2.019335355 1.680545864 1.606906825 2.165241858 2.916006388 2.88153651 2.771857838 2.950137623 3.054951167 2.181685058 2.266786115 2.099031504 2.271941592 2.814643409 2.900524443 2.410089032 2.826343665 2.766717881 2.858145099
Tris(trimethylsilyl)hydroxylamine 1 3.801990231 3.332078091 4.161639854 4.396066531 4.602688945 4.596398764 4.743271301 4.948038678 5.147546395 5.180240856 5.163688102 4.040117937 4.335027201 4.412686782 4.642030016 4.394303431 4.554358989 4.675741213 4.661890532 4.808593154 4.853489272 4.103193483 3.737845585 3.629163952 4.252751561 5.101735028 4.867463699 4.844730681 5.024760756 5.064536141 3.984861347 4.115577429 4.044316389 4.206068769 4.688146706 4.818752458 4.430407422 4.782695016 4.721178984 4.79057931
Urea 2TMS 8.403114584 7.04213974 7.996197528 7.077116273 8.110581016 6.926461464 7.318606128 6.936973036 7.097068656 7.298083366 7.144283362 6.988196293 7.491610415 5.791520912 6.99498091 6.602035896 7.654971408 6.993561412 7.448778005 6.793705699 7.394488815 7.809765817 7.543124361 6.893792541 7.68568917 6.598319244 6.770895146 6.282455656 7.517941138 8.434499326 6.307751306 8.010855183 6.882532419 7.373231837 7.193576219 6.884339105 8.364185098 8.594790923 7.610604059 8.1207892
Urea 3TMS 4.476095644 5.689075295 6.093341401 5.439600977 5.685950429 3.924862873 5.21291916 3.568375612 3.476065854 4.14086877 3.815592563 5.654549346 5.769090427 2.932449316 4.815490996 4.535714109 5.816146071 4.429389791 5.398171825 4.131906002 4.870268881 6.051033477 5.851250041 4.832923465 5.020557318 2.482262679 2.469212344 1.626894372 4.817104514 5.632120681 5.116244684 5.811298282 5.091663133 5.209736089 5.331837501 4.287165576 5.839329261 6.072692936 5.47002688 5.778523754
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name quantified m/z rtimes
1,1,1,3,5,5,5-Heptamethyltrisiloxane 207 651
1,1,1-trimethyl-N-{(2E)-1-methyl-3-(trimethylsilyl)-4-[(trimethylsilyl)oxy]-1,3-dihydro-2H-imidazol-2-ylidene}silanamine 115 810
1H-Indole, 7-methyl-1-trimethylsilyl- 188 923
1-Methoxypropan-2-yloxytrimethylsilane 117 431
2-Aminophenol, N,O-di(trimethylsilyl)- 150 706
2-Aminophenol, O-tert.butyldimethylsilyl- 135 811
2-Butenedioic acid (E)-, bis(trimethylsilyl) ester 245 635
2-Pentamethyldisilanyloxybutane 84 744
4,7-Bis(trimethylsiloxy)-2,4,7,9-tetramethyl-5-decyne 313 838
à-D-Glucopyranoside, methyl 2-(acetylamino)-2-deoxy-3-O-(trimethylsilyl)-, cyclic methylboronate 221 506
Aminomalonic acid, tris(trimethylsilyl)- 218 744
Bis(trimethylsilyl) sulfite 147 383
Butanedioic acid, [(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester 233 764
Butanedioic acid, bis(trimethylsilyl) ester 147 598
d-Mannose, 2,3,4,5,6-pentakis-O-trimethylsilyl-, o-methyloxyme, 1Z- 160 1048
Ethanedioic acid, bis(trimethylsilyl) ester 245 421
Ethanimidic acid, N-trimethylsilyl-, trimethylsilyl ester 188 450
Ethylbis(trimethylsilyl)amine 174 735
Glycerol, tris(trimethylsilyl) ether 205 584
Glycine, N,N-bis(trimethylsilyl)-, trimethylsilyl ester 174 606
Glycolic acid 2TMS 177 356
Hexadecanoic acid, trimethylsilyl ester 117 1124
l-Alanine, N-trimethylsilyl-, trimethylsilyl ester 116 390
L-Aspartic acid, N-trimethylsilyl-, bistrimethylsilyl ester 100 396
L-Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester 158 594
L-Proline, 1-(trimethylsilyl)-, trimethylsilyl ester 142 590
L-Proline, 1-(trimethylsilyl)-4-[(trimethylsilyl)oxy]-, trimethylsilyl ester, trans- 230 797
L-Proline, 5-oxo-1-(trimethylsilyl)-, trimethylsilyl ester 156 770
L-Valine, N-(trimethylsilyl)-, trimethylsilyl ester 144 515
N,N-Diethyl-1,1,1-trimethylsilylamine 130 852
N,O,O-Tris(trimethylsilyl)-L-threonine 219 686
N,O-Bis-(trimethylsilyl)leucine 158 573
Octadecanoic-Acid 117 1227
Oleic acid, trimethylsilyl ester 129 1213
Oxalic acid 220 421
Phosphate 3TMS 299 568
Propanoic acid, 2,3-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester 189 631
Propanoic acid, 2-[(trimethylsilyl)oxy]-, trimethylsilyl ester 117 347
Propanoic acid, 2-methoxyimino-, trimethylsilyl ester 174 320
Propanoic acid, 2-oxo-3-trimethylsilyl-, trimethylsilyl ester 216 429
Serine, N,O-bis(trimethylsilyl)-, trimethylsilyl ester 204 660
Silanamine, 1,1,1-trimethyl-N-(1-methyl-2-phenylethyl)-N-(trimethylsilyl)-, (ñ)- 188 810
Tetrasiloxane, decamethyl- 207 364
Tris(trimethylsilyl)carbamate 174 337
Tris(trimethylsilyl)hydroxylamine 234 358
Tris(trimethylsilyl)hydroxylamine 1 249 410
Urea 2TMS 189 525
Urea 3TMS 261 485
METABOLITES_END
#END