#METABOLOMICS WORKBENCH Juli_Liu_20220909_012512 DATATRACK_ID:3453 STUDY_ID:ST002281 ANALYSIS_ID:AN003726 PROJECT_ID:PR001461
VERSION 1
CREATED_ON September 13, 2022, 8:52 am
#PROJECT
PR:PROJECT_TITLE Metabolite patterns between isogenic normal hiPSCs and Trisomy hiPSCs
PR:PROJECT_SUMMARY We wanted to compare metabolites patterns between isogenic normal hiPSCs and
PR:PROJECT_SUMMARY Trisomy hiPSCs. All hiPSCs cell lines were generated from same mosaic Down
PR:PROJECT_SUMMARY symdrome patient.
PR:INSTITUTE Guangdong provincial people's hospital
PR:DEPARTMENT Medical Research Center
PR:LABORATORY Liu Lab
PR:LAST_NAME Liu
PR:FIRST_NAME Juli
PR:ADDRESS Zhongshan 2nd road
PR:EMAIL liujuli@gdph.org.cn
PR:PHONE +8602083827812
#STUDY
ST:STUDY_TITLE Metabolite patterns between isogenic normal hiPSCs and Trisomy hiPSC
ST:STUDY_SUMMARY We wanted to compare metabolites patterns between isogenic normal hiPSCs and
ST:STUDY_SUMMARY Trisomy hiPSCs. All hiPSCs cell lines were generated from same mosaic Down
ST:STUDY_SUMMARY symdrome patient.
ST:INSTITUTE Guangdong provincial people's hospital
ST:DEPARTMENT Medical Research Center
ST:LABORATORY Liu lab
ST:LAST_NAME Liu
ST:FIRST_NAME Juli
ST:ADDRESS Zhongshan 2nd road
ST:EMAIL liujuli@gdph.org.cn
ST:PHONE +8602083827812
#SUBJECT
SU:SUBJECT_TYPE Cultured cells
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
SU:CELL_STRAIN_DETAILS Human pluripotent stem cells
#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 - HFX3_1074585_CP_blank Genotype:blank | Treatment:positive mode-blank RAW_FILE_NAME=HFX3_1074585_CP_blank
SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CP_QC1 Genotype:quality control 1 (QC1) | Treatment:positive mode-quality control 1 (QC1) RAW_FILE_NAME=HFX3_1074585_CP_QC1
SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CP_QC2 Genotype:quality control 2 (QC2) | Treatment:positive mode-quality control 2 (QC2) RAW_FILE_NAME=HFX3_1074585_CP_QC2
SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CP_QC3 Genotype:quality control 3 (QC3) | Treatment:positive mode-quality control 3 (QC3) RAW_FILE_NAME=HFX3_1074585_CP_QC3
SUBJECT_SAMPLE_FACTORS - HFX3_CP1_FZTM220002975-1A_N1 group Genotype:isogenic normal hiPSCs (N1) | Treatment:positive mode-normal RAW_FILE_NAME=HFX3_CP1_FZTM220002975-1A_N1 group
SUBJECT_SAMPLE_FACTORS - HFX3_CP2_FZTM220002976-1A_N2 group Genotype:isogenic normal hiPSCs (N2) | Treatment:positive mode-normal RAW_FILE_NAME=HFX3_CP2_FZTM220002976-1A_N2 group
SUBJECT_SAMPLE_FACTORS - HFX3_CP3_FZTM220002977-1A_N3 group Genotype:isogenic normal hiPSCs (N3) | Treatment:positive mode-normal RAW_FILE_NAME=HFX3_CP3_FZTM220002977-1A_N3 group
SUBJECT_SAMPLE_FACTORS - HFX3_CP4_FZTM220002978-1A_P1 group Genotype:Trisomy 21 hiPSCs (P1) | Treatment:positive mode-Trisomy 21 RAW_FILE_NAME=HFX3_CP4_FZTM220002978-1A_P1 group
SUBJECT_SAMPLE_FACTORS - HFX3_CP5_FZTM220002979-1A_P2 group Genotype:Trisomy 21 hiPSCs (P2) | Treatment:positive mode-Trisomy 21 RAW_FILE_NAME=HFX3_CP5_FZTM220002979-1A_P2 group
SUBJECT_SAMPLE_FACTORS - HFX3_CP6_FZTM220002980-1A_P3 group Genotype:Trisomy 21 hiPSCs (P3) | Treatment:positive mode-Trisomy 21 RAW_FILE_NAME=HFX3_CP6_FZTM220002980-1A_P3 group
SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CN_blank Genotype:blank | Treatment:negative mode-blank RAW_FILE_NAME=HFX3_1074585_CN_blank
SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CN_QC1 Genotype:quality control 1 (QC1) | Treatment:negative mode-quality control 1 (QC1) RAW_FILE_NAME=HFX3_1074585_CN_QC1
SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CN_QC2 Genotype:quality control 2 (QC2) | Treatment:negative mode-quality control 2 (QC2) RAW_FILE_NAME=HFX3_1074585_CN_QC2
SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CN_QC3 Genotype:quality control 3 (QC3) | Treatment:negative mode-quality control 3 (QC3) RAW_FILE_NAME=HFX3_1074585_CN_QC3
SUBJECT_SAMPLE_FACTORS - HFX3_CN1_FZTM220002975-1A_N1 group Genotype:isogenic normal hiPSCs (N1) | Treatment:negative mode-normal RAW_FILE_NAME=HFX3_CN1_FZTM220002975-1A_N1 group
SUBJECT_SAMPLE_FACTORS - HFX3_CN2_FZTM220002976-1A_N2 group Genotype:isogenic normal hiPSCs (N2) | Treatment:negative mode-normal RAW_FILE_NAME=HFX3_CN2_FZTM220002976-1A_N2 group
SUBJECT_SAMPLE_FACTORS - HFX3_CN3_FZTM220002977-1A_N3 group Genotype:isogenic normal hiPSCs (N3) | Treatment:negative mode-normal RAW_FILE_NAME=HFX3_CN3_FZTM220002977-1A_N3 group
SUBJECT_SAMPLE_FACTORS - HFX3_CN4_FZTM220002978-1A_P1 group Genotype:Trisomy 21 hiPSCs (P1) | Treatment:negative mode-Trisomy 21 RAW_FILE_NAME=HFX3_CN4_FZTM220002978-1A_P1 group
SUBJECT_SAMPLE_FACTORS - HFX3_CN5_FZTM220002979-1A_P2 group Genotype:Trisomy 21 hiPSCs (P2) | Treatment:negative mode-Trisomy 21 RAW_FILE_NAME=HFX3_CN5_FZTM220002979-1A_P2 group
SUBJECT_SAMPLE_FACTORS - HFX3_CN6_FZTM220002980-1A_P3 group Genotype:Trisomy 21 hiPSCs (P3) | Treatment:negative mode-Trisomy 21 RAW_FILE_NAME=HFX3_CN6_FZTM220002980-1A_P3 group
#COLLECTION
CO:COLLECTION_SUMMARY Metabolites patterns between isogenic hiPSCs and Trisomy 21 hiPSCs.
CO:SAMPLE_TYPE iPSC cells
CO:STORAGE_CONDITIONS Room temperature
#TREATMENT
TR:TREATMENT_SUMMARY All hiPSCs were cultured in mTesR1 medium in 6-well plate pre-coated with
TR:TREATMENT_SUMMARY Matrigel in 37 degree.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY The samples were placed in the EP tubes and resuspended with prechilled 80%
SP:SAMPLEPREP_SUMMARY methanol by well vortex. Then the samples were melted on ice and whirled for 30
SP:SAMPLEPREP_SUMMARY s. After the sonification for 6 min, they were centrifuged at 5,000 rpm, 4°C
SP:SAMPLEPREP_SUMMARY for 1 min. The supernatant was freeze-dried and dissolvedwith 10% methanol.
SP:SAMPLEPREP_SUMMARY Finally, the solution was injected into the LC-MS/MS system analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY UHPLC-MS/MS analyses were performed using a Vanquish UHPLC system (ThermoFisher,
CH:CHROMATOGRAPHY_SUMMARY Germany) coupled with an Orbitrap Q ExactiveTMHF-X mass spectrometer (Thermo
CH:CHROMATOGRAPHY_SUMMARY Fisher,Germany) in Novogene Co., Ltd. (Beijing, China). Samples were injected
CH:CHROMATOGRAPHY_SUMMARY onto a Hypesil Gold column (100×2.1 mm, 1.9µm) using a 17-min linear gradient
CH:CHROMATOGRAPHY_SUMMARY at a flow rate of 0.2mL/min. The eluents for the positive polarity mode were
CH:CHROMATOGRAPHY_SUMMARY eluent A (0.1% FA in Water) and eluent B (Methanol).The eluents for the negative
CH:CHROMATOGRAPHY_SUMMARY polarity mode were eluent A (5 mMammonium acetate, pH 9.0) and eluent B
CH:CHROMATOGRAPHY_SUMMARY (Methanol).The solvent gradient was set as follows: 2% B, 1.5 min; 2-100% B, 3
CH:CHROMATOGRAPHY_SUMMARY min; 100% B, 10 min;100-2% B, 10.1 min;2% B, 12 min. Q ExactiveTM HF-X mass
CH:CHROMATOGRAPHY_SUMMARY spectrometer was operated in positive/negative polarity mode with spray voltage
CH:CHROMATOGRAPHY_SUMMARY of 3.5 kV, capillary temperature of 320°C, sheath gas flow rate of 35 psi and
CH:CHROMATOGRAPHY_SUMMARY aux gas flow rate of 10 L/min, S-lens RF level of 60, Aux gas heater temperature
CH:CHROMATOGRAPHY_SUMMARY of 350°C.
CH:CHROMATOGRAPHY_TYPE UHPLC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Hypesil Gold column
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE APCI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS The raw data files generated by UHPLC-MS/MS were processed using the Compound
MS:MS_COMMENTS Discoverer 3.1 (CD3.1, ThermoFisher) to perform peak alignment, peak picking,
MS:MS_COMMENTS and quantitation for each metabolite. The main parameters were set as follows:
MS:MS_COMMENTS retention time tolerance, 0.2 minutes; actual mass tolerance, 5ppm; signal
MS:MS_COMMENTS intensity tolerance, 30%; signal/noise ratio, 3; and minimum intensity, et al.
MS:MS_COMMENTS After that, peak intensities were normalized to the total spectral intensity.The
MS:MS_COMMENTS normalized data was used to predict the molecular formula based on additive
MS:MS_COMMENTS ions, molecular ion peaks and fragment ions. And then peaks were matched with
MS:MS_COMMENTS the mzCloud (https://www.mzcloud.org/),mzVault and MassList database to obtain
MS:MS_COMMENTS the accurate. qualitative and relative quantitative results.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS pmoles/l
MS_METABOLITE_DATA_START
Samples HFX3_CN1_FZTM220002975-1A_N1 group HFX3_CN2_FZTM220002976-1A_N2 group HFX3_CN3_FZTM220002977-1A_N3 group HFX3_CN4_FZTM220002978-1A_P1 group HFX3_CN5_FZTM220002979-1A_P2 group HFX3_CN6_FZTM220002980-1A_P3 group HFX3_1074585_CN_QC1 HFX3_1074585_CN_QC2 HFX3_1074585_CN_QC3
Factors Genotype:isogenic normal hiPSCs (N1) | Treatment:negative mode-normal Genotype:isogenic normal hiPSCs (N2) | Treatment:negative mode-normal Genotype:isogenic normal hiPSCs (N3) | Treatment:negative mode-normal Genotype:Trisomy 21 hiPSCs (P1) | Treatment:negative mode-Trisomy 21 Genotype:Trisomy 21 hiPSCs (P2) | Treatment:negative mode-Trisomy 21 Genotype:Trisomy 21 hiPSCs (P3) | Treatment:negative mode-Trisomy 21 Genotype:quality control 1 (QC1) | Treatment:negative mode-quality control 1 (QC1) Genotype:quality control 2 (QC2) | Treatment:negative mode-quality control 2 (QC2) Genotype:quality control 3 (QC3) | Treatment:negative mode-quality control 3 (QC3)
4-Oxoproline 1373643967 1305186095 1284992042 1018895459 1345990913 1652863748 976336336 1196665003 1258692179
N-Acetylaspartic acid 690552210.3 381896584.9 839427343.3 789865148.4 826534171.3 440451937.5 514692135.3 468545434.8 614578308
a-D-Glucose-1,6-bisphosphate 301035182.1 334954995.3 243164518.3 268832633 268134594.2 320361616.2 183532938.4 223211191.1 199411570.2
Glucose 1-phosphate 793991021.5 735843026.3 660659541.7 881453222.4 525068545.1 562958252.2 600203388.9 571605213.5 640929572.7
D-(-)-Glutamine 829784327 905881187.6 725732388.7 706861858.2 623777906.6 637850933 656780634.5 636747942.5 708649637.6
D-(+)-Malic acid 616959248.3 516951419.7 512468017.4 552471824 545830348.6 568716206.9 698916646.3 523293804.8 823926689
Uridine 5'-diphosphogalactose 688728413.5 281206249.8 460159147.8 440583154.2 435244410.4 428283273.1 517535591.9 522951688.3 497689646.5
Uridine monophosphate (UMP) 480694925 479986288.9 428121365.1 547980628.1 505185184.2 475669271.8 536819694.3 501956066.6 544690476
Adrenic acid 301375270.6 285374351.1 339319441.2 556005421.2 388618679.7 379694475.1 403636988 454150249.7 339955328.2
3-Ureidopropionic acid 215268719.8 351070325.5 267927556.4 297268409.3 175902985.2 235967669.2 244295821.7 168149951.6 211633058.5
D-Ribose-1-phosphate 237207674.9 193790980.2 198005833 246989088.7 150873489.1 150190433.7 215709796.8 213067261.3 205531153.2
Guanosine monophosphate (GMP) 238167136.3 214112729.1 188339814.6 230392545.2 221121825.8 207845021.9 223985453.7 234715750.2 236636534.5
d-Ribono-1,4-lactone 34106337.84 23343032.28 25222042.83 30890990.33 31579869.23 32117671.31 41900082.75 41264247.71 49631476.15
(2R)-2,3-Dihydroxypropanoic acid 77162559.03 110943375.4 97753946.86 80101722.82 82214359.07 90988548.7 90334935.15 82838021.37 88492987.49
Threonine 97735596.93 96363926.7 74045090.48 80976449.16 78620414.79 84458432.2 71032640.35 71176706.08 85257227.33
L-Serine 76160592.32 98114445.02 64679456.77 90603670.41 69225892.43 59592782.64 70372803.86 59354061.95 66413953.08
N-Acetyl-a-D-glucosamine 1-phosphate 82821328.69 69354821.29 51252913.3 50308580.84 44393862.09 44779358.85 56301119.89 49624657.31 49780346.86
Phosphoenolpyruvic acid 23458710.28 29556725.94 29493217.64 15044463.34 32881614.81 50875932.1 27819734.49 18770883.61 27311171.47
Pseudouridine 41532378.81 40464548.57 36821823.6 45186922.18 36808446.02 42484199.55 40487812.85 35495561.89 49958316.63
Adenosine 5'-monophosphate 39354175.4 39750482.84 30673842.92 39652378.44 31058347.72 31328667.16 27305138.4 33434499.18 44770608.11
Thymidine 5'-monophosphate 26270525.68 16880227.69 10455455.34 9835562.11 13953204.49 16347840.14 17841807.55 14564815.97 14534401.37
2'-Deoxyinosine 14043179.64 13214169.67 13213363.69 8444993.78 8576559.323 17932353.34 10938719.42 12601817.68 12360921.4
DL-4-Hydroxyphenyllactic acid 13017796.61 11388638.7 12288815.86 17419456.74 15047140.57 17669820.15 14181584.25 14599231.79 18650041.29
N2-Methylguanosine 10655310.58 11006813.14 10078772.83 10211455.02 11567246.17 11320241.49 10084570.45 10775506.23 10836609.38
3-Indoxyl sulphate 624008.4614 734710.0672 9175680.401 559005.1194 523873.5359 555943.9334 2073664.069 1964670.539 1687210.009
Cyclic ADP-ribose 7767763.323 6672065.59 6390570.491 6631076.433 4561052.474 4499124.575 7376764.377 7180095.084 8171211.811
Adenosine 3'5'-cyclic monophosphate 4428222.021 4929928.735 5019701.349 3201370.576 3204798.171 2831889.069 3806460.321 3866602.696 3711432.885
Guanosine 620579618.9 449105726 571402436 615235768.2 618492228.1 523168690.9 799790075.3 564895226.7 588018775.1
L-Glutathione (reduced) 218803739.4 104547878 83586953.43 92635470.69 80377463.71 64922668.45 84936870.39 66895056.22 66590179.83
Uridine 825044633.9 660418793.2 820684604.9 803314493.6 1185509069 770031215.5 793994637.8 762361085 911410560.4
L-Aspartic acid 369657652.5 445778879.7 307171882.7 433896546.1 304540715.2 309396208.7 305699625.3 302149828.5 339037964.4
N-Acetyl-1-aspartylglutamic acid 299882013.6 227839991.3 222203631.4 172364212.2 177921003.5 176334922.6 264110802.1 219155147.2 229368356.8
N-Acetylneuraminic acid 133941547.9 124157592.8 121629798.1 149774152.7 114504876.1 118252094.8 129896200 114891590.3 118964689.6
UDP-N-acetylglucosamine 2003300200 1699645069 1447737795 1279888636 1076522938 1101400442 989158144.5 1330073651 1235189875
Glycerophospho-N-palmitoyl ethanolamine 126383442.6 140532317.9 169638532.4 188477451.1 171854724.4 170300047.2 227957807 194595058.2 190422461.7
Phenylacetylglycine 51015478.69 37685736.79 49218705.45 35506571.6 38113938.89 41266651.44 47187203.54 43610983.35 45865374.85
Inosine-5'-monophosphate (IMP) 122880327.7 98597605.15 101708383.3 68015425.21 57861728.59 81790361.06 98801834.07 78538395.02 96134195.21
Docosahexaenoic acid 73778286.98 85285249.1 101885988.1 176625164.8 130417711.7 144055195.6 154198717.2 140979900.6 135361500.1
N-Acetylalanine 38874232.75 27623657.83 34419002.47 27916487.69 27083591.51 28269479.83 30766448.15 30265775.92 33328913.92
Xanthosine 16736361.72 20681514.34 15774728.85 16132321.88 14417927.64 13575697.42 17810514.78 19804638.86 19285217.7
Elaidic acid 11408106280 11964004991 12791048025 12195238161 10549097438 10688510483 12661142443 11303320899 10344820614
11(E)-Eicosenoic Acid 4336984735 3534052579 4509095912 3899608373 3058141160 3616298068 5054566064 3713936090 3543113951
Acetylenedicarboxylic acid 1553156261 1795896556 2087574444 2350887522 1939224759 2020159602 2937361652 2880072010 2854106525
11(Z),14(Z)-Eicosadienoic acid 3608238202 3533549358 4322664530 4054528182 3580853533 3626158282 4699196402 3847801435 3503904962
N-(4-chlorophenethyl)-N'-(4-chlorophenyl)urea 2103567740 2660242279 2957747645 2956572992 2840182873 3042622966 2707476751 2680756464 2909499331
Stearic acid 2300800290 2259480397 2190020012 2493075999 2146834378 2167578724 3029050253 2518418819 2204850512
LPG 18:1 995368355.2 1490195099 1323380529 1598350806 1619982108 1762116633 1572130675 1412334394 793714554.8
methadone-d9 1714876850 1887098775 1613848281 1232600120 1087269241 1184659046 1767958150 1640696437 1451143311
LPC 18:1 875590881.2 959553613.6 1385123802 1479774429 1198654324 1223783755 1588982903 1430529317 1370944727
Linoleic acid 1049471193 1528818838 1081480551 1203198891 986964588.4 1173140685 1383778676 1221693902 1837853554
LPC 16:0 858333678.9 967882349 1236550830 1426132959 1178729019 1169259993 1534174910 1359072710 1304644137
PC (14:0/16:1) 1554101899 1538374091 815692993.8 1149303066 1200410466 1499873623 1451460321 1514777631 1067977342
PC (14:0/16:0) 1116739916 1823563825 626971417.3 1200638461 794368095.9 1221278970 1102718938 1172765937 782522179.1
N1-[2-(1H-indol-3-yl)ethyl]-3,4-dichlorobenzene-1-sulfonamide 951681091.2 787039728 914426597.6 1042046689 908566518.5 1068820320 947539071.8 891381236.6 912967615.3
16-Hydroxyhexadecanoic acid 877964364.2 390019729.1 535053891.9 515638449 532499837.8 436835755.5 493944236.3 533259423.6 451276370.1
Gly-Phe 736176116.2 821292305.9 770977503.7 629178116.9 643022720.6 684858764.7 698341471.7 693903207 693251549.5
SM (d14:1/18:0) 614633302.9 683843679.3 327762806.5 446616673.2 543764454.5 655787841.7 435697579.3 718756907.9 719630977.8
D-Mannose 6-phosphate 727261830.8 652558908.6 605320604.8 751142453.3 453047208 518866098.2 544842763.3 496670557.6 550772563.2
4-Hydroxybenzoic acid 193178470.8 208467121 265170198.2 288965094.7 228006399 281348616.3 355584499.7 349110313.2 372624236.1
Orotidine 482463514.6 481018266.7 429312066.4 549135337.5 505832563 476523227.3 537419961 504132079.3 546196957.5
LPI 18:1 359159509.6 492687214.8 105454483.9 128705746.2 356733320.1 404340910.1 354881198.3 558752734.4 514134358.5
LPC 16:1 102262684.5 109136978.1 294006843.4 382383631.8 207646169 212377569.9 321548615 227451668.6 225423167.5
LPI 20:3 327358032 432255955.4 181515628.2 235964214.7 309725440.1 398595895.3 398973274.9 481828057.1 342207783.1
LPC 20:3 165134395.6 155756539.3 225768951.5 282021199.6 228441931.4 244298210.6 325827470.3 250980720 298343069.6
SM (d14:2/20:0) 387955337.7 273278841.5 180584200.1 188746479.7 255930306.8 290392820.1 405337134.2 217834316.6 277964968.5
Erucic acid 327542674 306652635.7 210894264 381342502.8 309695908.6 299024000.3 367305531 321050143.4 201024224.8
Lauric acid ethyl ester 244462745.2 236605613.4 265368323.1 257421805.7 226710024.7 221775989.9 302284433.1 253860781.4 240601200.8
D-Glucuronic acid 238692575.4 195869557.1 199898556.5 254398703.1 155842264.6 153147141.6 217342554.8 217397447.1 209613496.7
MGDG (16:0/16:1) 130507659.8 149952776.1 66646353.38 93502360.42 138572881.8 176442775.1 139184801 180213685.4 234260003.9
LPC 18:0 127356920.5 163267989.3 201830976.2 206936694.8 198013547.3 204634499.6 236912215.8 205010386.5 168310815
FAHFA (18:1/20:3) 190066941.1 194699720.6 211677915.6 195766543.5 169839715.9 174156646.9 215949202.2 176081044.2 132568797.1
LPI 16:0 129318375.3 140299533.3 39510266.78 42210652.5 90464948.91 130405395 116236531.6 210474655.2 171811890.2
LPC 18:2 44192056.57 65517099.35 91188257.33 84416024.5 116413498 91524505.93 93036242.72 138508508.7 109681754
Erythronolactone 149703702 80382364.39 120334461.8 97238061.05 170180075.8 103709926.3 142081252.2 134382905.2 119012921.2
Nervonic acid 143811356.8 172665228.7 118846129.8 108982858.8 131744730.8 151141934.2 193690554.5 188840351.3 109223868.1
PE (16:0/16:0) 167199902 207799292.7 91368233.02 121932824.2 119403997.3 138093582.6 121331820.3 142249240.5 96817256.46
DL-ß-Leucine 154413215 179136451.4 116156733.8 137980466.1 145679312.5 94717950.15 111206481 156759504.8 96562309.35
Feruloyl Putrescine 123564614 137423090.9 109440971.2 75653451.59 138093120.8 133805990.9 117012449.6 158185597.4 164853765.6
LPS 18:1 100266344.7 46888123.16 40673634.01 105928582.9 78393140.96 117965898.3 88160078.28 105640520.9 116962776.5
PE (14:0/16:0) 131214432.6 173915757.1 105672495.2 115510106 137044015.3 120850039.4 138389877.3 143352900 119207461.8
Fumaric acid 111033933.4 99758318.68 110561568.7 125576410.1 126458982 122257058.6 137477959 128430388.9 131398003.8
LPC 20:2 65419738.9 103630222.4 125615417 150224571.3 121600339.8 117456215.6 132013707.1 129516450.3 90925601.27
Glu-Gln 147853724.3 149347054.1 134955355.5 104614113.9 105730315.7 97558065.04 119382382.2 112390098.5 121358951
Docosapentaenoic acid 62055104.76 66125399.15 77951245.48 141271503.1 115127926 105284138.3 131733572.9 113799511.5 98973203.51
N1-[4-(2-thienylthio)phenyl]-4-chlorobenzamide 119188796 102262435.3 95132911.31 107675462.6 76019468.1 100924011.9 140051630.1 103011134.3 106623630.1
Adenosine diphosphate (ADP) 26380451.42 22139998.82 22585078.13 27244079.46 28516912.09 20028067.35 21361383.39 22988175.8 27463578.65
4-[2-(2-oxo-1-imidazolidinyl)ethyl]-1lambda~6~,4-thiazinane-1,1-dione 133024687.6 130628940.5 123035500.5 97850323.19 83596255.21 88509232.05 100405938.5 97275655.16 101023454.1
PC (16:1e/14:0) 83741549.89 89904827.4 45023245.9 41393624.07 47013462.59 55260190.76 84662651.42 65977833.29 84966082.76
Cytidine-5'-monophosphate 105734324.2 92989597.88 83252018.61 114664628.7 99706435.33 109707079.1 99829133.17 101663912.5 100796535.7
Methionine 98918540.92 130350325.9 109250353.2 100034799.8 89737069.07 101831310.1 96996292.83 89463317.26 94451798.81
Mestranol 89259343.07 53693478.89 39592931.14 64735934.99 77607568.38 88411928.78 94806641.71 75857638.66 79810354.45
LPE 16:1 21644524.83 22233378.64 46678297.67 39418469.28 34801103.74 28764946.5 39973318.23 37351906.06 40467795.77
LPS 18:0 72412582.04 57085219.88 53940506.79 110048513.2 79207223.93 84084530.47 89100480.63 98294282.99 66449992.39
LPC 22:3 46262222.07 47418602.85 70559454.67 81292586.75 73715041.46 67880361.51 93571158.7 82077715.35 65655276.98
Arachidic acid 103021259.8 88554337.92 66134069.64 88106062.89 87659153.42 77929585.28 98407704.73 80098418.04 58512834.75
all-cis-4,7,10,13,16-Docosapentaenoic acid 56302435.42 58371000.12 73965778.69 87654164.17 83011897.67 86197079.58 87084550.9 82372704.55 70781127.08
Thymidine 88756270.17 75866022.19 91389239.41 68083529.84 67069786.35 70524219.58 75104622.91 76834232.84 78061794.83
N1-{3-[2-(2-pyridyl)ethyl]phenyl}-4-chlorobenzene-1-sulfonamide 60555526.31 58928379.42 74494793.87 77449472.96 79279843.52 71289960.71 72497342.63 68322626.18 83309363.09
LPC 20:1 46832577.21 64192550.28 78187440.71 78583423.65 75327670.01 77522927.41 83896172.6 72431378.06 66406460.66
2-Ketohexanoic acid 58657592.59 82202903.03 80047360.68 75162104.13 70110362.78 64734616.52 73462137.81 69848366.83 68017642.61
LSD-d3 81544736.39 57354492.85 55766125.5 58253382.62 57728814.74 58167127.38 81997613.95 54237877.99 43267729.86
3-Amino-4-methylpentanoic acid 82239890.88 81528257.88 72574636.93 57882167.3 66718477.88 58727557.78 65540757.08 73430192.61 64113842.22
FAHFA (16:0/18:2) 57627407.74 59080888.21 59043267.46 64925993.06 56925398.96 59834370.89 75865150.34 63345966.92 47684696.42
MAG (18:2) 52659070.48 51053423.54 58625002.41 56571662.7 51420355.84 54204179.26 69981356.76 57363732.48 50483697.3
FAHFA (20:3/22:5) 24250428.7 31108828.08 50635132.81 63969728.08 55393365.64 56937658.77 66528781.64 53804367.05 41236487.33
Taurochenodeoxycholic acid 24559275.95 27426137.66 32531881.91 65567442.46 44493460.45 55411476.9 54835884.87 46532983.21 48043516.44
LPG 20:2 65516519.9 50196162.61 34313614.82 34192714.85 45066312.86 32687073.23 45480720.33 33738739.89 39804312.9
LPG 16:0 55391427.73 62140267.31 55443759.76 42535600.17 52305251.3 47717675.33 56550454.86 33216717.73 32182601.48
N-Acetyl-L-glutamic acid 48049040.72 27087982.09 24000781.88 30476843.22 27547854.53 52278090.91 38805866.88 33619995.71 34426832.93
OxPE (16:0-18:1+3O ) 29581963.7 26634097.05 15872116.99 19542986.35 28417128.52 28055621.67 24182700.94 28810706.43 37105368.49
LPS 16:0 36819817.16 22333096.32 17543756.1 37182500.15 23494896.06 30389325.04 38423887.38 22606364.67 45942298.24
LPG 18:2 52698194.08 45742469.23 45179581.3 55919636.92 42067716.62 48758726.37 51524956.77 45630292.63 46426809.2
Dulcitol 56462884.02 51252036.36 52114550.15 39139041.21 44091926.92 41280520.02 41202401.74 45050232.08 50013622.18
L-Threonic acid 56235516.22 38342698.56 45344616.89 50449596.94 41632381.68 45163576.9 45291021.45 45492745.38 48420594.8
3-Hydroxypicolinic acid 19326215.6 20736321.64 24125652.64 25888164.27 22405110.17 23557100.31 31304644.37 31688803.76 34132591.69
Inositol 49173923.27 43529317.9 37036600.69 32945921.54 34370057.24 40897278.68 42102305.29 38460140.05 46515084.27
Dehydrocholic acid 46503497.88 49697985.86 35000447.2 37789870.29 34624620.8 37367707.11 47544439.09 42663112.75 46070357.96
N-Formylkynurenine 38375386.2 23814468.27 27277704.98 23190512.58 21665531.06 22347509.06 32161701.04 30316136.73 34523798.94
Sedoheptulose 1,7-bisphosphate 37910031.13 21662684.21 27841917.6 29861778.57 24154766.82 33035705.31 36761291.7 31331357.66 36397778.03
FAHFA (18:0/20:2) 31755321.13 32009232.02 33558460.91 38394162.2 26131736.89 27263178.3 46544701.83 35936930.49 26560995.11
N-Acetyl-D-galactosamine 4-sulfate 45920379.88 49679152.77 39593560.19 36833666.74 28622300.89 28940919.27 36273019.2 32831211.03 34194191.61
N6-Succinyl Adenosine 30523365.64 24316799.51 20353713.29 30285396.32 32291015.64 32251814.83 34859128.14 33373069.36 35574195.72
Kynurenine 30291038.53 23864437.3 24012693.16 32206103.85 35118758.94 36140605.63 32013023.85 30254609.64 31458007.55
D-threo-Isocitric acid 13748054.67 15214873.91 16260998.46 15286815.98 19808082.22 18530159.94 18279141.5 18712960.83 22262072.88
5-Methylcytidine 24593012.84 39679223.26 38369503.04 28612314.91 23959567.11 33099413.51 33104090.06 33465462.98 26986906.32
Corticosterone 36153951.71 21460481.44 35523526.47 14810795.85 22443241.41 25093057.21 23673530.43 22560901.68 24435709.78
Dinoseb 32587558.8 32346529.51 32803581.98 17116688.43 22131810.79 24029475 24066003.66 22551649.77 26198612.62
Lysops 22:5 7102217.067 7752590.651 11239385.74 12848141.6 10696080.43 9871807.803 19319556.82 14365975.24 13455359.12
Prostaglandin F3a 21277951.5 13942142.56 11684303.2 19027955.46 24774785.98 21106258.25 23668997.64 18868256.95 17599521.43
LPC 20:4 5074614.679 6240827.459 9949185.859 13887703.43 9746999.59 12062069.28 11191571.21 14817239.43 9457381.403
(+/-)12(13)-DiHOME 22075824.67 24673444.57 28982245.98 25523443.65 22036077.49 22111765.28 26612890.97 26589643.23 26526197.16
LPS 22:3 24039417.8 14952433.19 15581466.6 23313418.01 22823549.24 25738717.65 21868533.96 25523163.97 13506011.07
gamma-Glutamylmethionine 22799209.56 27173001.8 26737755.96 16060192.46 21208090.81 20940613.99 22372787.94 25828195.89 23575122.8
Methioninesulfoxide 7366527.996 9132766.411 10750205.74 7984189.46 7122134.045 13312605.42 10651749.25 11469347.95 10867963.18
2-{2-oxo-2-[(2-oxo-3-azepanyl)amino]ethoxy}acetic acid 28115619.12 26068288.06 23919611.54 23272326.35 19725530.58 19578406.61 20563430.19 21806607.25 22324963.88
3-[(methoxycarbonyl)amino]-2,2,3-trimethylbutanoic acid 27623325.93 21085930.05 24123597.03 16872541.4 17208148.65 18377027.85 19559996.35 19693167.76 20127465.89
3'-Dephosphocoenzyme A 11036396.03 14498877.89 15735525.62 26048138.01 19037709.03 16186355.84 19031441.63 14911503.59 18582308.58
a-Lactose 13588823.97 15424787.94 20531666.35 25879735.86 21349165.81 18658930.06 21596250.5 16419519.3 14376690.74
SDMA 23456924.02 28817286.65 20783333.42 18871301.64 20982099.72 20967467.92 24351039.35 19487125.43 20251863.47
20-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid 5652567.389 9645206.163 11173294.75 16756830.5 16039773.25 17709528.71 15455970.08 16080891.66 16544897.91
5-Methyluridine 20256707.84 22335447.69 22283082.21 16697911.26 17728331.02 19125153.99 18291438.24 17756939.25 21120160.04
4-(4-nitrophenylazo)aniline 17695569.05 15457852.98 15732788.69 15639691.58 13108853.68 12633829.19 23426428.19 21882484.98 22863398.44
Guanosine 5'-diphospho-??-L-fucose 17301031.2 19960556.1 16589838.63 16501981.22 18257184.01 17079723.46 17129013.46 21989693.57 19807789.53
o-Toluic Acid 4345529.423 6249577.981 5814616.511 7595392.028 5276800.888 4848596.505 10255120.2 9863194.521 9837397.188
AICA ribonucleotide 12562653.82 14533255.88 21172710.42 19931374.92 17184195.97 18405405.5 19370812.97 17026903.24 19997575.93
(R)-3-Hydroxy myristic acid 17597423.47 17573419.42 20415801.5 18202170.25 17724606.24 18537420.03 17716918.9 18073428.61 16578478.93
trans-Cinnamic acid 20754823.06 21783591.99 20356636.29 18101047.19 18080902.42 17691949.38 17871711.2 17520827.35 20026999.4
4-Hydroxyisoleucine 21817593.19 14526677.5 16884930.05 14295049 14169089.91 14604238.99 16786846.95 16201959.9 17517558.68
L-beta-Imidazolelactic acid 19277112.63 19146467.57 19637587.76 17917854.82 14187849.83 15297634.42 19271485.28 16196145.33 16228093.28
FAHFA (20:2/22:4) 10222366.81 10596967.96 17406852.73 14741092.28 13644272.5 15280901.97 20225176.34 16823384.76 9767065.452
FAHFA (20:3/18:2) 10199040.34 12598724.5 15274801.41 18984586.34 14024325.12 15592604.23 20000159.37 14946775.96 11565345.02
Methyltestosterone 5712516.733 7795407.483 8076254.688 12067057.95 9288433.508 9339558.709 14401507.33 12994952.14 11513844.89
N-(4-chlorophenethyl)-1-adamantanecarboxamide 16970171.7 16636170.86 18094295.64 15339974.83 11595177.88 14074731.64 13520346.15 14072140.64 15529007.39
trans-10-Heptadecenoic Acid 12622472.33 12829760.95 10181786.68 15373725.86 13736547.71 12370790.78 15206660.31 17948410.97 13857935.28
LPE 22:2 7789419.239 8190939.576 11951249.19 10684312.1 8203074.469 8008141.361 12771949.93 11958182.71 11786609.68
Acetyl-N-formyl-5-methoxykynurenamine 8957930.469 12685736.84 14409432.75 14275633.25 13777116.81 16940015.84 14215567.02 13254443.81 15107012.1
5-S-cysteinyldopaquinone 18471029.37 14445538.21 16718893.46 9075780.106 11765733.97 13697743.98 12910837.89 12995372.51 15444954.72
(±)9-HpODE 14161294.84 18811643.23 15638913.31 15017649.64 11617175.36 12433788.69 17563919.24 17276392.26 16473997.73
2-deoxyglucose-6-phosphate 15888273.66 19288692.37 15489136.95 14954848.48 13549047.21 15361255.09 15965157.98 16456913.54 18542001.54
H-Gly-Pro-OH 18096847.6 17814746.15 14375335.45 14173887.17 11869997.52 15324062.87 15593567.88 13753867.95 13339621.25
Tauroursodeoxycholic acid 4665397.038 6593388.491 8518033.48 15310406.47 12246895.94 15579632.17 12796412.13 13435799.61 11897743.06
N-Methylhydantoin 17016064.38 12423745.94 12478117.3 10448335.34 8833056.931 9475490.56 13706135.06 12490307 11393623.23
5-Aminopentanoate 15255875.73 12974769.47 15644291.88 12359171.69 11077220.92 11482475.96 14018316.3 10873752.02 11443173.45
SM (d14:1/19:0) 5260785.51 9917082.54 5141998.711 6116074.719 4926647.58 7612512.018 10005765.24 7545016.006 10610511.86
2-({[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl)phenol 12487680.03 12988387.24 13497174.81 14852738.7 11507882.12 12854944.64 11596489.52 15712519.94 13121283.57
D-2-Aminoadipic acid 16316557.7 11494319.24 14565432.18 11830326.3 9081476.7 5701467.55 16381527.45 14225270.24 16149575.63
Cyclocytidine 14291864.44 15792186.18 15173991.31 11089019.93 10581030.48 11583143.33 10945238.93 12379550.92 11965256.31
PG (16:0/18:1) 16314673.65 6322512.459 7051948.605 6305724.374 2173732.533 3719858.729 8700755.641 6542666.046 10454776.66
15-OxoEDE 12868253.87 12630431.44 15137092.78 14951453.54 12749632.71 8925713.149 13809642.66 13953573.36 13666021.36
Xanthohumol 11838932.15 10239566.33 8457481.149 13749548.68 13276354.25 6061660.601 14670549.99 12579143 8704412.877
Lysopa 18:0 12573607.62 9745553.684 10044062.95 13137417.69 12627227.41 8780767.49 9087533.939 14875246.89 10266481.31
PC (18:1/20:5) 9293950.096 11480793.79 4602039.842 5074668.543 4084296.625 8052396.433 15324181.74 9201543.9 14622577.21
PG (27:0/18:1) 13586718.29 15130364.35 14466779.06 12112213.24 9308404.387 10997956.68 12836335.48 11834986.15 8868462.459
LPE 22:4 4831404.596 4096518.288 6886621.909 9776448.125 2144540.649 8636382.862 11575650.17 10389726.25 11684712.53
Pregnenolone 10097005.01 11121195.77 13085239.06 14934757.92 12156499.16 12279777.68 13124436.94 13467244.36 11534860.39
N,5-Bis(3-(trifluoromethyl)phenyl)oxazol-2-amine 7188655.982 9357223.823 10461648.42 13932266.49 12056434.97 13099401.5 11047879.2 11761858.1 12833777.61
FAHFA (20:2/20:1) 6354429.197 7442067.451 13594918.81 10403304.88 7290639.094 7762373.478 7430927.343 7727936.789 9719716.486
8-Bromoguanosine 14574677.89 7403082.875 6380558.107 5955654.17 6531677.012 6026605.468 5136666.073 5994275.031 6489767.986
2'-Deoxyuridine-5-monophosphate 12752229.75 14323426.69 10922078.65 8229199.913 12045160.75 10272726.16 11396923.31 11833216.9 11924813.2
Desthiobiotin 11634138.39 13514772.71 12913190.13 10099152 10534293.22 10583040 12229004.06 7152294.825 14622164.76
Prostaglandin E1 Ethanolamide 9249561.987 11013311.7 10829077.37 10606826.15 7131225.443 7512595.98 14275027.39 11840801.2 13697082.87
Biopterin 11759936.32 11925149.01 11244312.07 13028508.92 8721883.467 10338991.34 13087450.22 13447638.92 12353599.03
ADP-ribose 8929698.893 7806425.362 7501084.933 7759754.081 5140311.159 5361315.294 9127646.265 9019975.426 9693411.34
D-Proline 11804997.73 8377160.968 11875460 12000408.47 8417952.215 9563435.147 11173746.34 11715746.49 10354011.58
a-Estradiol 7298669.175 8190292.923 8852468.648 6091100.263 7789904.114 10190215.23 7092299.795 9931475.618 8006978.444
FAHFA (22:3/20:2) 7351482.716 8143883.716 11374851.82 11800328.73 9326763.588 8621178.574 12839921.26 10980742.02 6182723.776
Hippuric acid 8565122.345 9771045.602 10563169.63 9026919.907 10058574.95 10993694.56 9290485.67 9386191.554 10143756.24
LysoPE 18:2 3193940.93 4243281.278 4943026.093 6011447.97 6880815.482 6039724.761 6540522.804 6622326.164 8620784.318
LPS 20:4 7684177.58 3900868.837 2931479.048 6874415.165 6723035.991 7050888.557 7621128.343 7100527.922 7360974.532
Lactitol 10550378.75 11409494.18 10372845.14 11571256.65 8347690.117 10644364.73 8227253.402 8971093.172 8472511.346
PG (12:0/20:1) 7849887.515 7940053.284 8647676.869 7941406.967 7660258.044 7545961.341 11879451.83 7345260.464 7516592.056
LPG 14:0 7798270.122 9037814.794 7772272.271 11856324.04 5449992.138 8710306.267 6511576.506 7080418.797 3875744.245
Tanespimycin 10336834.11 10411471.2 11131808.24 8169732.443 8692525.117 10051341.12 9616246.381 8161479.792 10021135.29
3-Hydroxyanthranilic Acid 8801675.147 8453760.573 10706966.3 7947502.207 7191680.319 7354976.972 9288821.724 7939862.917 10070697.61
LPC 22:4 6119140.631 4921986.245 5852622.957 10119566.89 8399777.989 7774845.073 8667812.656 7964648.169 7054556.101
LPS 20:3 3796227.564 4854628.602 6339515.225 10827163.74 7991679.094 3282865.4 8554069.725 9562744.339 9258049.311
Adenylosuccinic acid 8207912.007 2436492.789 1741765.687 2034539.184 2622693.163 2336381.083 4945859.989 4060445.395 4666254.322
N1-(6-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)-4-nitrobenzamide 10524677.34 4750542.996 7003527.513 9146872.903 6598640.365 5991442.254 7350482.465 5531942.266 8256182.651
N-Acetyl-L-methionine 10191687.18 9486509.36 8837655.567 7077399.772 6765707.453 8552709.562 8540377.446 7936385.354 8615380.267
Gluconolactone 8356007.788 8601917.963 8270298.336 6871808.994 6459225.084 8970452.764 7985284.409 7126961.26 6746329.638
(+/-)11-HETE 5682820.259 6170039.882 6568480.39 6552289.776 5930440.085 6647237.605 8922773.955 6966311.541 8171162.618
LPC 22:2 4196751.466 5568631.257 7698305.686 8227092.734 6689224.878 7985957.463 8238679.77 7824087.998 5149086.089
Soyasaponin I 437313.5112 467247.3567 386897.9439 411585.609 382244.5654 8384790.762 1563381.906 2028643.801 1944959.751
Deoxycholic acid 5930991.776 6018721.231 8264505.675 6610092.378 6367862.305 6880916.22 9326408.171 8314114.285 7763570.952
Pantetheine 6637813.481 5572863.662 8592749.308 8182262.653 7223121.732 7560562.828 6270269.157 6485059.147 5591156.802
Quinoline-4-carboxylic acid 7063103.557 4705748.35 5475069.524 4468505.361 4171950.027 4195396.392 6285910.002 6026251.278 5984694.218
Adenosine5-phosphosulfate 8192283.726 10108163.96 6217728.71 7700064.992 6158674.013 5583213.865 6031960.057 5186618.078 5164968.631
LPE 22:1 5138550.211 6587930.078 7319000.437 6970591.886 5832921.281 4860448.373 8852175.727 7465605.643 7558425.672
D-Mannitol 1-phosphate 3454366.174 3860292.241 8313302.326 3774946.705 3207401.402 3323822.503 3429282.391 3622649.542 3604555.676
Allantoin 3919729.912 5108040.115 8170324.214 3257892.109 3877586.275 4436504.499 4784364.111 3543071.122 4391834.294
Aldosterone 6791382.033 7805574.629 8137773.082 6296897.458 6041252.677 5931787.711 6613818.298 6175808.916 6854209.37
16-(Hexopyranosyloxy)-7-hydroxy-8,9-epoxypimaran-18-oic acid 5117021.627 1726135.217 3039630.642 6113245.284 7246713.315 4546858.848 3630935.887 4687712.709 7074024.551
Epinephrine bitartrate 6758078.183 9597917.57 7685555.712 6311727.284 5990200.395 7569707.904 5669214.163 6700908.175 8298708.699
PE (18:2e/22:3) 307288.7652 333317.0122 337062.2718 3956170.998 6223879.288 7652983.729 8497112.567 7933949.592 7839392.868
CUMYL-PICA N-pentanoic acid metabolite 8080619.312 3954176.437 7825786.192 3797240.776 3641874.199 4725724.645 5068310.703 4392611.143 4439448.879
N-Acetyl-L-phenylalanine 5501642.546 5815264.177 6390116.124 7320872.191 5708276.335 7380102.024 6858436.448 6801657.103 7184911.977
FAHFA (22:4/20:3) 5106634.536 3061454.295 4664277.473 6715191.987 6827658.474 5202972.946 5428901.78 4113230.028 3381281.172
PEtOH (19:0-18:1) 4754034.249 5036242.606 7364504.163 4669398.919 3386067.895 5251515.315 8125572.484 5803608.734 4781132.178
LPE 18:3 2293398.827 2035756.905 3064961.624 3307121.785 2834361.27 2960482.956 4543989.014 4667657.262 5064472.563
Nicotinamide N-oxide 6129233.73 8890570.104 6862588.662 3844926.36 4404226.55 5717714.417 6816970.471 6859245.695 6338648.558
LPE 24:4 3364365.316 2377089.033 4332960.549 4646242.373 4718299.143 3979784.749 6065504.167 5167714.153 4563809.317
Prostaglandin E3 5440722.622 5722265.156 7313818.596 4066462.44 4183088.292 4782122.202 5111511.059 4801173.382 5404472.32
Salvinorin B 7171694.971 3504706.554 3915662.128 5962290.241 6338939.02 3219741.319 6311542.52 3651457.326 6696732.242
Nicotinamide adenine dinucleotide phosphate 4876577.994 3905900.517 5664138.741 5271569.005 4589304.088 3717110.098 4938985.692 4957926.918 4793733.349
FAHFA (16:1/18:3) 4359732.788 3468912.403 6089755.006 7294275.772 6051409.194 5757863.214 7269553.982 5600891.406 4080672.971
ß-Muricholic acid 687547.433 773531.3332 6844119.232 690981.9075 607715.8562 634991.8286 2179408.627 1883953.957 1903125.007
LPE 22:5 1077975.674 1155414.442 1118571.179 1459623.891 1740807.267 1140768.615 2361917.49 2316693.284 2270426.587
OxPE (18:1-18:0+1O ) 4153009.371 4697827.389 3423140.56 6121328.434 5693846.876 3654049.041 4791199.743 5152023.527 2424643.62
S-Lactoylglutathione 6796482.796 6091969.091 5235563.787 4276488.665 5114822.684 4739725.696 4833543.58 4547645.16 4967678.692
Oxaceprol 5996293.846 5458695.132 6121197.975 5110636.294 4182847.689 4342488.758 4282151.341 5178894.044 5557138.913
L-(+)-Arabinose 5587593.068 5042588.916 4730655.65 6462179.92 3660631.259 5109793.824 4773639.662 4532458.62 4779799.795
5'-O-Methylthymidine 6257984.779 6257239.281 5874241.212 3195518.206 3277554.243 3313236.625 5381011.94 5332279.073 5223143.224
Uric Acid 2894955.274 3396047.103 5384438.208 2971564.893 3002853.325 4275272.366 3039716.488 3117937.599 4328929.966
Methyl beta-D-galactopyranoside 4837650.921 4482566.035 5257145.505 5130095.006 4127063.432 3987754.752 4849758.189 4384946.124 4407587.437
N-Acetyl-D-tryptophan 5436287.731 4589301.094 4779181.215 3484600.321 4300166.638 4407466.598 4729522.592 4382658.662 5035904.852
Cinnamoylglycine 3887913.643 4616189.531 5048322.815 3946764.882 4288863.14 4503942.198 4756149.964 3920072.913 4773886.577
Calcitriol 3679839.33 4284370.001 5026327.021 3010877.315 2395448.37 2106767.827 3258305.851 3395430.384 2891182.063
Serotonin 4837301.886 4582919.89 4975475.95 3557619.129 4055929.406 4126398.236 4712025.399 3695776.755 4100720.501
Prostaglandin A2 5152396.335 4311303.283 4789708.597 3954719.897 3915996.176 4443357.615 4923555.649 4290280.6 4723316.675
Cystine 3985339.995 5278860.252 2854132.9 4623555.432 3733780.375 4536279.112 3071593.27 4028560.662 3574595.247
Linoleoyl ethanolamide 2643886.312 3116445.183 4701763.021 4520692.619 4015434.334 3421862.844 3381698.681 3311914.549 2779405.328
S-Lactoyglutathione 4778623.488 4410134.776 4664410.1 3235571.491 3515618.339 3730361.667 3563777.302 3863230.701 2759392.767
Lysops 22:6 1409067.244 1387704.41 1122730.327 2221847.611 1571761.496 2189334.461 2240761.518 1945509.469 1512464.234
LPE 24:2 1445072.834 2446805.306 3229290.112 3707908.729 2717124.591 3210412.3 4925015.478 3643061.368 3656608.614
Lysopa 16:0 3051843.944 2990364.341 4044527.633 3397570.678 2151617.638 2982444.894 4617748.876 3884520.022 3128992.083
Kinetin 3131994.451 3375242.543 4245487.378 1614978.192 3005192.625 3283800.648 2736266.412 2714292.927 2835641.409
dCDP 4356732.435 2977627.081 1947253.25 2201317.979 2673380.549 1428332.358 2832464.82 1998625.414 2852116.609
N4-Acetylcytidine 3520211.494 4132437.786 4031219.868 2396662.45 3046048.738 2551168.917 3481994.148 2561472.301 3292298.187
Cys-Gly 3787037.715 4795221.7 3021856.575 3241094.71 2919141.147 3361278.129 3333252.168 3143277.845 3536766.753
UMP 1236313.399 3807171.315 1319198.04 1480990.551 1438018.844 3308689.145 2055414.373 3659750.696 3790027.239
13(S)-HOTrE 1200031.934 1224840.296 1802104.64 2081342.825 1661011.905 2485050.998 1572333.068 1832422.119 1880376.106
LPC 20:5 1539089.121 1757413.516 2309854.12 2609194.472 2159932.523 2533877.823 3704305.31 3068666.524 2844176.917
Glutathione 4078095.539 3308692.85 3602683.043 3897789.449 2870908.401 3363748.404 3488037.619 2763779.37 3231649.471
LPE 16:2 1187434.632 1816946.592 1218577.847 1540087.357 1762258.409 1453938.348 2087896.355 1365253.195 1905394.185
6-Phosphogluconic acid 2281474.647 2384513.33 2213113.976 1687414.46 2754345.514 2518706.175 2070434.865 3414831.375 3793593.37
FAHFA (18:1/2:0) 1813455.855 1938371.103 2071950.563 1544282.574 2174787.396 2483573.281 2670626.454 2641152.472 2281898.286
LPC 22:1 1557962.209 1967097.528 2022724.115 2492949.527 842246.4476 2262579.177 3357144.072 2323690.287 1586887.452
Noradrenaline 2693505.979 2625485.253 2746321.415 2410039.71 2543020.576 2903041.021 2886658.28 2497799.459 2687691.51
8(R)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid 883415.4721 645219.2166 1751589.023 1826554.932 1399951.965 1570440.413 1740174.876 2002931.269 1222256.58
LPC 24:4 1215293.195 1310628.406 1077608.657 1943132.992 2208411.057 1738335.119 2387150.861 2306160.138 1566773.562
LPC 17:0 1111234.506 960655.845 1393125.054 1384797.754 2234374.454 1790200.518 2306601.618 1868277.636 1700048.956
Deoxycytidine 2724628.68 2033060.41 2404351.192 2117254.501 1633822.906 2204708.06 1326013.362 1243473.278 1882631.777
Tryptophanol 2583789.799 2918652.126 2461974.914 1756343.416 1780497.185 1767164.975 2011359.113 2189374.156 2159849.803
Lithocholic Acid 1218003.795 1720435.017 1581968.101 1993958.786 1606410.289 2224930.475 1910779.455 2426151.597 1934573.909
(±)8(9)-DiHET 1746620.157 1725935.258 1434412.49 1896851.577 1177410.42 1240790.486 2525152.159 1941824.809 1699783.841
Heneicosanoic acid 2095568.98 1948020.663 1053867.982 1825402.461 1821023.585 1577721.403 2295395.106 1180526.748 1569704.598
J147 1749535.504 2412742.045 2151949.83 2098478.883 1428185.511 1316078.198 2245319.794 1988877.743 1945739.386
Calcium phosphorylcholine chloride 1442793.915 2106798.224 1438802.597 1746876.178 1294292.047 1445903.662 1420674.523 1513858.55 1811773.966
Bilirubin 1919557.21 1500298.012 1644519.346 1198380.421 1168401.036 989296.6929 2033111.697 1541908.662 1349573.201
Glycolithocholic acid 743466.4725 931652.3352 976196.0944 1305008.079 1312920.311 1805488.291 1474188.079 1473549.481 1373149.688
5-OxoETE 539173.3553 913421.2826 815134.5575 1765256.255 1543842.936 1459845.587 1419656.851 1593235.909 1289130.39
OxPE (16:0-18:0+1O(1Cyc)) 806361.3656 467552.0512 997328.9884 730759.3475 353020.1993 1225524.991 543350.5481 718266.4391 702665.5902
PG (16:1/16:1) 1149135.33 838912.6256 807726.3257 249662.4217 948844.2145 905474.1324 861106.1011 908051.7939 711725.3726
Glutaric Acid 18759.14934 143975.5002 86001.23229 103095.407 351197.3202 331522.4264 590516.173 415508.9167 414084.6115
Palmitic acid 2576058576 2725016451 2815795501 2900954141 2460113554 2567028763 3133476426 2778966740 2408252553
LPE 18:1 585750243 589723264.7 831583554.7 891257867.3 765662874.9 754983747.5 1009466877 918934045.2 824793377.4
Ala-Leu 437341537.7 458824488.8 392561489.5 262805006.7 291348679 360149011.9 381212615.6 373919557.8 389106325.4
L-Glutamic acid monosodium salt 318573462.8 346344056.5 306175735.9 270930529.4 316827231.5 331659371.4 336024531.4 337337656.7 360918343.7
LPE 20:3 115388163.7 116547614.9 174293943.7 203341477.2 153780617 151324868.2 251442836 200417594.4 204265514.4
LPE 18:0 180819541.5 197705314.1 256656517.3 269456376 259346416.5 251088685.4 323045369.7 299947395.1 266406739.8
Ornithine 63833967.66 68716567.63 54384420.91 51404154.49 51153971.51 57234260.85 52723003.99 56483376.4 55989567.75
N-glycyl-L-proline 166604867 170241438.4 161502071.8 138951243.8 126712943.4 123525774.7 123302927.8 132113728.4 145503019.3
Asp-Phe methyl ester 266730173.3 250768405 281809910.3 163201116.4 210230437.9 213387653.8 233752886.5 212490624.1 223786308
LPE 22:3 78349049.16 77218200.57 107515823.1 112995744.5 106444052.9 96047951.9 147569511.5 123780246.1 118283048.6
Docosatrienoic acid 4337997757 4284566414 5100066349 5586078528 5250534116 5719849164 7017019923 5551482573 4740532930
Cytidine 108203145.6 110626595.9 83907255.41 166852021.4 117368797.6 120719979.8 113196132.4 106765678.4 112836825.1
Xanthine 46596721.08 89340182.11 57776817.99 30791581.67 71427721.93 72644613.28 63129831.38 62890610.85 63029828.35
Tyrosylalanine 226411637.6 235044252.9 206988202.5 136438534 169874269.8 193204718.7 205380961.1 204979835.5 211592364.4
LPE 20:1 45770518.19 56267937.55 77979575.07 62817522.55 59324120.07 63900676.68 74461357.02 65257100.84 58852325.9
LPE 20:4 5400440.013 7191345.185 11723179.55 15901970.72 11866910.58 8929320.786 17127282.98 20698963.88 16647157.3
LPE 18:2 15747615.85 25734434.91 42653391.36 36291965.27 42481989.05 44550789.45 35030108.47 46044593.02 38614971.36
N-Carbamyl-L-glutamicacid 79202029.78 78378658.21 66016848.12 81817283.37 59554082.97 54342237.19 63066495.45 57260735.81 59488109.05
Folinic acid 32897379.04 38110568.57 28129606.57 37627957.48 35654977.63 36034381.19 40920522.19 39396887.77 41588047.42
8Z,11Z,14Z-Eicosatrienoic acid 5077301540 5704050190 7554740696 9268409959 7848646093 7740104954 8036387911 7658629545 7002815440
Thr-Leu 245516221.8 247727909.3 211053326.6 139318189.7 170401313.7 209198620.5 218970397.4 221644295.3 218421074.7
Eicosapentaenoic acid 9113515.192 9988049.74 17620595.44 23077178.7 18413044.88 20608237.69 27868712.34 23082049.8 22347216.86
LPE 20:2 54563605.98 62443723.38 80370732.37 86057703.39 71525552.09 75804802.1 86207516.91 85110860.38 75683880.5
Indole-3-acetic acid 19957921.37 12061619.08 14230615.78 11825425.4 11739789.29 11260845.32 15872110.35 16085788.97 17570700.17
Arachidonic acid 136628168.7 138009752.4 138701074 162871419.1 134614770.1 141424911.4 170513913.2 133181888.5 136482058
1-(4-Methoxyphenyl)-2-propanone 3375279.019 3747466.023 4822660.611 6422480.471 4440120.6 4124187.01 7349459.654 8076107.834 7598362.06
Glycoursodeoxycholic acid 17176700.69 20790689.14 25246707.85 41962045.25 36264727.12 39267063.31 40818173.09 35922464.77 35841901.3
5'-Deoxy-5'-(Methylthio)Adenosine 29352763.14 25798295.41 23881243.45 20358684.21 18782705.1 21151399.8 25759371.96 22200605.63 23722394.71
Levodopa 13597358.96 12242638.11 12353041.05 10220892.9 10435789.02 10907693.65 10934322.92 11432623.76 11189027.46
D-Erythrose 4-phosphate 24362948.24 20627831.78 21138087.52 15655967.79 21614376.08 20222470.88 21273697.84 19414314.03 20818648.35
Lauric acid 27940354.85 26624115.51 27185963.15 32533683.23 20828439.16 20519398.09 38081812.77 30475921.21 31557241.32
Glycohyocholic acid Sodium salt 51944663.51 110960158.2 71153017.58 62548505.97 50887775.62 58306888.76 84690723.42 71383610.41 76689295.68
Lysopc 17:0 48107615.97 61723922.43 81745850.01 83188257.69 82079702.34 79124643.6 86819759.05 79516406.74 64659840.91
Porphobilinogen 5267711.175 4829352.66 5105596.365 4781516.405 4693338.924 5114240.333 4667097.467 4591153.59 4891598.971
LPE 14:0 3989160.292 4287130.104 7055933.852 6335359.928 4913204.853 5038753.497 7156277.667 7334505.358 7119411.284
N-lactoyl-phenylalanine 11674683.52 8549386.335 11006187.17 6219396.541 7426304.954 7210026.266 7804859.91 7987365.189 8224628.847
N-(5-Aminopentyl)acetamide 34676418.28 40280308.67 32005470.11 24983767.22 27257398.07 30344763.01 32431154.79 30307619.69 33524203.67
Vitamin B2 5980610.065 5588875.534 6883823.527 5390093.064 5567820.799 4815940.983 5925168.223 5567814.552 5903246.104
Pentadecanoic acid 12933196.44 12851513.97 11189753.46 16051568.77 10295078.86 12873548.86 20567847.64 16308632.41 14882641.73
5-Hydroxytryptophol 26135207.19 22958822.24 25083582.08 20634640.78 21195520.37 21715728.21 23313712.23 23310328.38 25527806.47
LPE 20:5 706333.6883 457847.7008 1107066.356 1147696.452 800397.1087 825228.3668 2202818.793 2936606.479 2181812.225
Lysope 18:1 57167174.59 58698948.13 132696502 163908585 113317050.5 123943378.4 139360681.3 115981939.6 95122880.47
Histamine 6353376.612 6851067.503 6814385.214 6781784.618 5778041.161 5452599.043 4773277.317 5363416.851 6331895.071
LysoPE 18:0 370154024.6 417680753.6 553558622.1 618419594.7 502986316.3 529731664.9 661990838.5 587152104.4 594476084.5
5-S-cysteinyldopa 5556932.87 6003192.809 5516208.214 2718710.008 3305217.663 4610123.677 5239322.2 4590447.37 5665365.422
5-Methyl-dl-tryptophan 4787146.398 3542668.812 4590006.62 2790236.653 2796768.453 2878885.359 3798170.291 3763232.358 3094721.587
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name RT [min] m/z
D-threo-Isocitric acid 2.041 191.01965
LPI 18:1 9.233 597.30475
5-Methylcytidine 1.882 256.09375
LPC 16:1 8.931 538.31512
N-Acetylalanine 1.849 130.05086
Corticosterone 5.746 391.2085
Glutaric Acid 0.518 131.03502
Adrenic acid 10.851 331.26401
N-(4-chlorophenethyl)-N'-(4-chlorophenyl)urea 5.988 353.04858
N-(5-Aminopentyl)acetamide 5.068 143.11894
LPI 20:3 7.518 621.30463
Dinoseb 1.365 239.06482
Lysops 22:5 9.637 570.28101
Prostaglandin F3a 9.416 397.22626
Eicosapentaenoic acid 9.613 301.21707
LPC 20:4 9.106 588.33057
LPC 20:3 9.644 590.34656
(+/-)12(13)-DiHOME 8.548 295.22757
L-Aspartic acid 1.242 132.03014
Ala-Leu 5.047 201.1243
5'-Deoxy-5'-(Methylthio)Adenosine 5.098 296.08197
LPS 22:3 9.202 574.31494
gamma-Glutamylmethionine 3.684 277.08621
Methioninesulfoxide 1.287 164.03847
Palmitic acid 10.578 255.23267
2-{2-oxo-2-[(2-oxo-3-azepanyl)amino]ethoxy}acetic acid 1.389 243.09836
3-[(methoxycarbonyl)amino]-2,2,3-trimethylbutanoic acid 5.728 202.10829
SM (d14:2/20:0) 9.689 745.55029
5-Hydroxytryptophol 5.647 176.07156
3'-Dephosphocoenzyme A 4.958 686.14221
Thymidine 5'-monophosphate 2.477 321.04904
a-Lactose 1.624 387.11459
D-Erythrose 4-phosphate 1.406 199.00113
SDMA 1.323 201.13545
Erucic acid 10.347 337.31091
20-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid 9.45 319.22766
L-Glutamic acid monosodium salt 1.268 168.02762
Indole-3-acetic acid 4.817 174.05591
5-Methyluridine 2.618 257.07782
4-(4-nitrophenylazo)aniline 5.859 241.07292
Stearic acid 11.45 283.26385
Guanosine 5'-diphospho-??-L-fucose 1.848 588.0752
o-Toluic Acid 6.202 135.04506
AICA ribonucleotide 7.889 337.05368
LPE 18:0 10.345 480.30923
(R)-3-Hydroxy myristic acid 7.841 243.19623
trans-Cinnamic acid 4.864 147.04509
4-Hydroxyisoleucine 4.994 146.08218
3-Ureidopropionic acid 1.233 131.0461
L-beta-Imidazolelactic acid 1.391 155.04611
Xanthosine 4.586 283.06821
Pentadecanoic acid 10.138 241.217
Lauric acid ethyl ester 9.684 227.20152
FAHFA (20:2/22:4) 11.1 637.51758
Asp-Phe methyl ester 4.881 293.11426
2'-Deoxyinosine 4.355 251.07838
FAHFA (20:3/18:2) 10.627 583.47028
N-Acetyl-1-aspartylglutamic acid 2.256 303.08328
DL-4-Hydroxyphenyllactic acid 5.164 181.05054
Methyltestosterone 9.972 301.21695
Glycerophospho-N-palmitoyl ethanolamine 9.497 452.27805
N-(4-chlorophenethyl)-1-adamantanecarboxamide 4.745 316.15103
trans-10-Heptadecenoic Acid 10.37 267.23273
LPE 22:2 10.781 532.34027
Acetyl-N-formyl-5-methoxykynurenamine 5.525 263.10352
D-Glucuronic acid 1.292 193.03499
D-Ribose-1-phosphate 1.294 229.0116
5-S-cysteinyldopaquinone 5.072 313.04935
(±)9-HpODE 7.193 311.22275
2-deoxyglucose-6-phosphate 5.068 243.02861
H-Gly-Pro-OH 1.392 171.07741
Tauroursodeoxycholic acid 10.296 498.2894
N-Methylhydantoin 5.1 113.03562
1-(4-Methoxyphenyl)-2-propanone 6.409 163.07639
5-Aminopentanoate 1.51 116.07165
SM (d14:1/19:0) 10.701 733.55212
Guanosine monophosphate (GMP) 1.403 362.0506
2-({[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl)phenol 1.342 343.09091
LPE 22:3 10.333 530.32489
Lysope 18:1 8.929 478.29367
D-2-Aminoadipic acid 2.199 160.06145
Cyclocytidine 3.31 260.04498
PG (16:0/18:1) 11.363 747.51239
15-OxoEDE 8.743 321.24326
UDP-N-acetylglucosamine 1.495 606.07446
Xanthohumol 9.918 353.14178
Lysopa 18:0 10.018 437.26941
PC (18:1/20:5) 11.719 850.56079
PG (27:0/18:1) 10.794 901.68005
Thr-Leu 5.058 231.13484
LPG 18:1 8.335 509.2883
LPE 22:4 9.873 528.30908
MGDG (16:0/16:1) 10.706 773.53259
Pregnenolone 9.935 315.23422
LPC 18:0 10.374 568.36182
N,5-Bis(3-(trifluoromethyl)phenyl)oxazol-2-amine 6.362 371.0592
FAHFA (18:1/20:3) 10.792 585.48615
FAHFA (20:2/20:1) 11.092 615.53571
8-Bromoguanosine 1.847 359.99619
2'-Deoxyuridine-5-monophosphate 1.895 307.03433
Tyrosylalanine 5.113 251.10355
Desthiobiotin 3.328 213.12431
Prostaglandin E1 Ethanolamide 10.021 442.28296
Biopterin 6.981 236.07831
methadone-d9 1.171 316.94748
LPI 16:0 7.795 571.28882
ADP-ribose 1.393 558.065
N2-Methylguanosine 4.746 296.09995
LPC 18:2 9.188 564.33075
D-Proline 1.374 114.05596
Levodopa 2.388 196.06134
L-Glutathione (reduced) 1.449 306.07639
LPC 18:1 9.74 566.34625
a-Estradiol 5.777 271.16623
FAHFA (22:3/20:2) 11.42 639.53278
Erythronolactone 2.557 117.01929
4-Oxoproline 2.13 128.03528
Nervonic acid 9.205 365.34216
Hippuric acid 5.349 178.05095
LPE 14:0 8.615 424.2467
LysoPE 18:2 8.373 476.27795
Linoleic acid 10.231 279.23285
LPS 20:4 7.756 544.26587
Lactitol 1.386 343.12558
PG (12:0/20:1) 11.685 719.49146
LPG 14:0 8.032 455.24142
Tanespimycin 4.712 584.30481
N-lactoyl-phenylalanine 5.732 236.09256
Docosahexaenoic acid 10.021 327.2327
3-Hydroxyanthranilic Acid 2.188 152.03526
LPC 16:0 9.516 540.33057
PE (16:0/16:0) 11.824 690.508
Inosine-5'-monophosphate (IMP) 1.712 347.03973
LPC 22:4 9.868 616.362
LPS 20:3 11.864 546.28326
Adenylosuccinic acid 4.665 462.06644
Elaidic acid 10.791 281.24811
N1-(6-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)-4-nitrobenzamide 1.305 323.0787
DL-ß-Leucine 3.327 130.08719
N-Acetyl-L-methionine 5.179 190.0508
N-glycyl-L-proline 1.238 161.05664
Gluconolactone 1.404 177.04022
Arachidonic acid 10.211 303.23264
3-Indoxyl sulphate 5.237 212.0022
Cytidine 1.258 242.07973
Feruloyl Putrescine 5.255 263.13995
(+/-)11-HETE 8.186 319.22757
LPC 22:2 10.823 620.39307
LPS 18:1 7.768 522.28339
Soyasaponin I 7.219 941.51257
Deoxycholic acid 7.34 391.2851
PE (14:0/16:0) 8.419 662.47668
Pantetheine 5.292 277.12256
Quinoline-4-carboxylic acid 4.816 172.04039
Adenosine5-phosphosulfate 1.177 447.99307
LPE 22:1 11.339 534.35541
D-Mannitol 1-phosphate 5.072 261.03885
PC (14:0/16:1) 10.088 748.5141
Fumaric acid 2.323 115.00372
Allantoin 1.311 157.03654
Aldosterone 4.717 377.19443
LPC 20:2 10.047 592.362
16-(Hexopyranosyloxy)-7-hydroxy-8,9-epoxypimaran-18-oic acid 4.975 513.26776
N-Acetylneuraminic acid 1.346 308.09848
Epinephrine bitartrate 1.382 314.08875
PE (18:2e/22:3) 10.903 778.57941
LPE 20:5 8.622 498.2623
Glu-Gln 1.368 274.10416
PC (14:0/16:0) 11.816 750.52997
CUMYL-PICA N-pentanoic acid metabolite 5.522 377.19281
N-Acetyl-L-phenylalanine 5.665 206.08212
FAHFA (22:4/20:3) 10.819 635.50171
PEtOH (19:0-18:1) 10.122 743.56622
LPE 18:3 8.601 474.26245
Cyclic ADP-ribose 1.392 540.05371
Docosapentaenoic acid 10.325 329.24829
Nicotinamide N-oxide 1.413 137.03548
LPE 24:4 10.643 556.34039
N1-[4-(2-thienylthio)phenyl]-4-chlorobenzamide 1.374 343.99457
Prostaglandin E3 4.711 385.17297
Uridine 2.185 243.06204
Adenosine diphosphate (ADP) 1.441 426.02225
Salvinorin B 5.429 389.1619
Nicotinamide adenine dinucleotide phosphate 1.444 742.06805
Vitamin B2 9.684 375.13202
FAHFA (16:1/18:3) 9.924 529.42303
4-[2-(2-oxo-1-imidazolidinyl)ethyl]-1lambda~6~,4-thiazinane-1,1-dione 1.377 247.09322
ß-Muricholic acid 6.905 407.28003
Histamine 1.205 110.07231
8Z,11Z,14Z-Eicosatrienoic acid 10.656 305.24823
LPE 22:5 9.335 526.29309
OxPE (18:1-18:0+1O ) 10.722 760.5506
S-Lactoylglutathione 4.756 378.09766
PC (16:1e/14:0) 11.017 734.53424
Cytidine-5'-monophosphate 1.389 322.04434
Oxaceprol 2.393 172.06143
L-(+)-Arabinose 1.379 149.04559
Methionine 1.953 148.04375
5'-O-Methylthymidine 4.626 255.09602
N1-[2-(1H-indol-3-yl)ethyl]-3,4-dichlorobenzene-1-sulfonamide 1.419 367.00989
Mestranol 8.322 309.17398
LPE 16:1 8.925 450.26251
5-S-cysteinyldopa 4.69 315.06546
LPS 18:0 10.021 524.29919
LPC 22:3 10.354 618.37769
Uric Acid 1.435 167.0209
Porphobilinogen 4.875 225.088
Methyl beta-D-galactopyranoside 1.386 193.07147
Arachidic acid 9.88 311.29541
N-Acetyl-D-tryptophan 5.613 245.09299
d-Ribono-1,4-lactone 1.929 147.02983
Cinnamoylglycine 5.633 204.06636
(2R)-2,3-Dihydroxypropanoic acid 1.382 105.01926
Calcitriol 9.82 415.32129
Adenosine 3'5'-cyclic monophosphate 3.68 328.0451
Glycohyocholic acid Sodium salt 9.128 486.28568
Serotonin 5.147 175.08748
LPE 18:1 9.723 478.29358
Prostaglandin A2 4.8 369.17786
Cystine 1.235 239.01642
all-cis-4,7,10,13,16-Docosapentaenoic acid 10.486 329.24838
Linoleoyl ethanolamide 9.767 368.28024
LPE 20:2 10.03 504.30948
S-Lactoyglutathione 3.319 378.09644
Lysops 22:6 9.1 568.26563
Lysopc 17:0 10.375 508.34052
LPE 24:2 11.525 560.3717
Thymidine 4.78 241.0829
5-Methyl-dl-tryptophan 5.189 217.09816
Docosatrienoic acid 11.37 333.27945
Threonine 1.265 118.05088
N1-{3-[2-(2-pyridyl)ethyl]phenyl}-4-chlorobenzene-1-sulfonamide 5.64 371.05927
Lysopa 16:0 6.895 409.2359
Kinetin 4.948 214.07211
LPE 18:2 9.186 476.27805
L-Serine 1.215 104.03534
LPC 20:1 10.562 594.37695
dCDP 1.45 386.01697
N4-Acetylcytidine 4.964 284.08893
Cys-Gly 1.39 177.03381
UMP 5.05 323.02994
13(S)-HOTrE 9.15 293.21222
LPC 20:5 8.439 586.31494
Glutathione 5.066 306.07681
N-Acetylaspartic acid 1.812 174.04068
Xanthine 2.081 151.02603
2-Ketohexanoic acid 5.582 129.05565
LPE 16:2 8.384 448.24612
6-Phosphogluconic acid 2.017 275.01825
LPE 20:1 10.541 506.32477
LSD-d3 11.846 325.18372
N-Carbamyl-L-glutamicacid 1.263 189.05156
N-Acetyl-a-D-glucosamine 1-phosphate 1.313 300.04849
3-Amino-4-methylpentanoic acid 5.076 130.0872
11(E)-Eicosenoic Acid 11.67 309.27954
FAHFA (18:1/2:0) 10.929 339.25369
LPC 22:1 11.388 622.40857
Noradrenaline 2.017 168.06651
FAHFA (16:0/18:2) 10.578 533.45453
a-D-Glucose-1,6-bisphosphate 1.451 338.98862
8(R)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid 9.044 319.22754
Glucose 1-phosphate 1.269 259.02222
LPC 24:4 10.479 644.39362
16-Hydroxyhexadecanoic acid 9.903 253.21715
MAG (18:2) 11.085 353.26929
LPC 17:0 9.95 554.34631
LPE 20:3 9.634 502.29382
FAHFA (20:3/22:5) 10.654 633.48602
Taurochenodeoxycholic acid 9.655 498.28894
Deoxycytidine 1.384 226.08308
Acetylenedicarboxylic acid 1.816 112.98552
Gly-Phe 5.143 221.09299
Tryptophanol 4.636 189.10329
LPG 20:2 11.865 535.30365
Lithocholic Acid 9.085 375.29007
D-(-)-Glutamine 1.243 145.06174
(±)8(9)-DiHET 11.014 337.2356
Ornithine 1.198 131.08244
Heneicosanoic acid 10.944 325.31085
LPG 16:0 6.903 483.27231
LPE 20:4 9.102 500.27811
J147 5.279 349.11688
D-(+)-Malic acid 1.451 133.01411
N-Acetyl-L-glutamic acid 2.252 188.0564
Guanosine 3.405 282.08414
Phosphoenolpyruvic acid 1.412 166.97496
Calcium phosphorylcholine chloride 1.921 255.9818
OxPE (16:0-18:1+3O ) 10.712 764.49982
LPS 16:0 6.744 496.26807
LysoPE 18:0 9.515 480.30951
LPG 18:2 10.559 507.27206
Dulcitol 1.269 181.07167
Bilirubin 5.119 583.25598
L-Threonic acid 1.315 135.02977
Glycolithocholic acid 8.176 432.31168
3-Hydroxypicolinic acid 5.844 138.01956
SM (d14:1/18:0) 8.37 719.53491
D-Mannose 6-phosphate 1.27 259.02209
5-OxoETE 8.973 317.21191
Phenylacetylglycine 5.472 192.0665
Uridine 5'-diphosphogalactose 1.488 565.04785
Pseudouridine 1.386 243.0621
Inositol 1.895 179.05603
11(Z),14(Z)-Eicosadienoic acid 11.1 307.26389
Dehydrocholic acid 5.428 401.24039
N-Formylkynurenine 4.818 235.07225
Sedoheptulose 1,7-bisphosphate 3.432 368.99756
OxPE (16:0-18:0+1O(1Cyc)) 9.69 732.51587
FAHFA (18:0/20:2) 11.452 589.5174
Lauric acid 8.736 199.17017
4-Hydroxybenzoic acid 6.032 137.02429
Adenosine 5'-monophosphate 1.566 346.05563
N-Acetyl-D-galactosamine 4-sulfate 1.357 300.03906
PG (16:1/16:1) 11.062 671.46533
Glycoursodeoxycholic acid 7.44 448.30673
N6-Succinyl Adenosine 4.97 382.10037
Orotidine 1.4 323.02835
Folinic acid 4.93 472.15863
Uridine monophosphate (UMP) 1.398 323.02832
Kynurenine 4.691 207.07735
METABOLITES_END
#END