#METABOLOMICS WORKBENCH LWW666_20250709_012306 DATATRACK_ID:6149 STUDY_ID:ST004032 ANALYSIS_ID:AN006668 PROJECT_ID:PR002524 VERSION 1 CREATED_ON July 10, 2025, 1:03 am #PROJECT PR:PROJECT_TITLE SIRT3 induces cell senescence via regulating deacetylation of SLC25A13 in PR:PROJECT_TITLE colorectal cancer PR:PROJECT_TYPE research PR:PROJECT_SUMMARY We demonstrate that SIRT3 knockdown induces mitochondrial dysfunction-associated PR:PROJECT_SUMMARY senescence (MiDAS) in colorectal cancer (CRC) cells. Mechanistically, PR:PROJECT_SUMMARY hyperacetylation of SLC25A13—a SIRT3 substrate—compromises its function, PR:PROJECT_SUMMARY leading to a reduced cytosolic NAD+/NADH ratio and subsequent senescence. PR:PROJECT_SUMMARY Furthermore, employing a 'hit-and-run' screening strategy, we identified PR:PROJECT_SUMMARY senolytic agents capable of selectively eliminating senescent tumor cells, PR:PROJECT_SUMMARY providing potential therapeutic avenues for CRC treatment PR:INSTITUTE sichuan Univerisity PR:DEPARTMENT Cancer Center and State Key Laboratory of Biotherapy PR:LABORATORY Cancer Center and State Key Laboratory of Biotherapy PR:LAST_NAME WEI PR:FIRST_NAME LIU PR:ADDRESS Linyin street, Chengdu, sichuan province, 610041, China PR:EMAIL lwwl1995@163.com PR:PHONE 18030469801 #STUDY ST:STUDY_TITLE SIRT3 induces cell senescence via regulating deacetylation of SLC25A13 in ST:STUDY_TITLE colorectal cancer ST:STUDY_TYPE research ST:STUDY_SUMMARY In previous studies, we found that SIRT3 knockout can lead to mitochondrial ST:STUDY_SUMMARY dysfunction and induce mitochondrial dysfunction-associated cellular senescence. ST:STUDY_SUMMARY To further validate the impact of SIRT3 on colorectal cancer cell metabolism, in ST:STUDY_SUMMARY this study, we constructed shSIRT3 cells and NC (negative control) cells. By ST:STUDY_SUMMARY comparing the metabolic alterations between the two groups, we analyzed the ST:STUDY_SUMMARY regulatory role of SIRT3 in metabolic pathways. ST:INSTITUTE sichuan Univerisity ST:DEPARTMENT Cancer Center and State Key Laboratory of Biotherapy ST:LABORATORY Cancer Center and State Key Laboratory of Biotherapy, ST:LAST_NAME WEI ST:FIRST_NAME LIU ST:ADDRESS Linyin street, Chengdu, sichuan province, 610041, China ST:EMAIL lwwl1995@163.com ST:PHONE 18030469801 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Not applicable #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 - NC1-neg Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-NC1 SUBJECT_SAMPLE_FACTORS - NC2-neg Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-NC2 SUBJECT_SAMPLE_FACTORS - NC3-neg Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-NC3 SUBJECT_SAMPLE_FACTORS - NC4-neg Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-NC4 SUBJECT_SAMPLE_FACTORS - NC5-neg Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-NC5 SUBJECT_SAMPLE_FACTORS - NC6-neg Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-NC6 SUBJECT_SAMPLE_FACTORS - ShSIRT31-neg Genotype:SIRT3-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-shSIRT31 SUBJECT_SAMPLE_FACTORS - ShSIRT32-neg Genotype:SIRT4-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-shSIRT32 SUBJECT_SAMPLE_FACTORS - ShSIRT33-neg Genotype:SIRT5-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-shSIRT33 SUBJECT_SAMPLE_FACTORS - ShSIRT34-neg Genotype:SIRT6-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-shSIRT34 SUBJECT_SAMPLE_FACTORS - ShSIRT35-neg Genotype:SIRT7-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-shSIRT35 SUBJECT_SAMPLE_FACTORS - ShSIRT36-neg Genotype:SIRT8-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Neg-BP20230503-shSIRT36 SUBJECT_SAMPLE_FACTORS - NC1-pos Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-NC1 SUBJECT_SAMPLE_FACTORS - NC2-pos Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-NC2 SUBJECT_SAMPLE_FACTORS - NC3-pos Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-NC3 SUBJECT_SAMPLE_FACTORS - NC4-pos Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-NC4 SUBJECT_SAMPLE_FACTORS - NC5-pos Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-NC5 SUBJECT_SAMPLE_FACTORS - NC6-pos Genotype:wild-type | treatment:control | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-NC6 SUBJECT_SAMPLE_FACTORS - ShSIRT31-pos Genotype:SIRT3-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-shSIRT31 SUBJECT_SAMPLE_FACTORS - ShSIRT32-pos Genotype:SIRT4-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-shSIRT32 SUBJECT_SAMPLE_FACTORS - ShSIRT33-pos Genotype:SIRT5-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-shSIRT33 SUBJECT_SAMPLE_FACTORS - ShSIRT34-pos Genotype:SIRT6-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-shSIRT34 SUBJECT_SAMPLE_FACTORS - ShSIRT35-pos Genotype:SIRT7-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-shSIRT35 SUBJECT_SAMPLE_FACTORS - ShSIRT36-pos Genotype:SIRT8-knockdown | treatment:NAM | Sample source:cell RAW_FILE_NAME(Raw file name)=Pos-BP20230503-shSIRT36 #COLLECTION CO:COLLECTION_SUMMARY Additionally, to ensure data quality for metabolic profiling, Quality control CO:COLLECTION_SUMMARY (QC) samples were prepared by pooling aliquots of all samples that were CO:COLLECTION_SUMMARY representative of the all samples under analysis, and used for data CO:COLLECTION_SUMMARY normalization. QC samples were prepared and analyzed with the same procedure as CO:COLLECTION_SUMMARY that for the experiment samples in each batch. Dried extracts were then CO:COLLECTION_SUMMARY dissolved in 50% acetonitrile. Each sample was filtered with a disposable 0.22 CO:COLLECTION_SUMMARY µm cellulose acetate and transferred into 2 mL HPLC vials and stored at -80°C CO:COLLECTION_SUMMARY until analysis. CO:SAMPLE_TYPE colorectal cell #TREATMENT TR:TREATMENT_SUMMARY RKO cells were stably-transfected with NC and shSIRT3, and NC and transfected TR:TREATMENT_SUMMARY cells were treated with 10 mM nicotinamide (Nico) for 6 h followed by 72 h TR:TREATMENT_SUMMARY pyruvate deprivation. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolomics profiling was analyzed using a UPLC-ESI-Q-Orbitrap-MS system SP:SAMPLEPREP_SUMMARY (UHPLC, Shimadzu Nexera X2 LC-30AD， Shimadzu，Japan) coupled with Q-Exactive SP:SAMPLEPREP_SUMMARY Plus (Thermo Scientific, San Jose, USA). For liquid chromatography (LC) SP:SAMPLEPREP_SUMMARY separation, samples were analyzed using a ACQUITY UPLC® HSS T3 column SP:SAMPLEPREP_SUMMARY （2.1×100 mm, 1.8μm）(Waters, Milford, MA, USA). The flow rate was 0.3 SP:SAMPLEPREP_SUMMARY mL/min and the mobile phase contained: A: 0.1% FA in water and B: 100% SP:SAMPLEPREP_SUMMARY acetonitrile (ACN). The gradient was 0% buffer B for 2 min and was linearly SP:SAMPLEPREP_SUMMARY increase to 48% in 4 min, and then up to 100% in4 min and maintained for 2 min, SP:SAMPLEPREP_SUMMARY and then decreased to 0% buffer B in 0.1 min, with 3 min re-equilibration period SP:SAMPLEPREP_SUMMARY employed. The electrospray ionization (ESI) with positive-mode and negative mode SP:SAMPLEPREP_SUMMARY were applied for MS data acquisition separately. The HESI source conditions were SP:SAMPLEPREP_SUMMARY set as follows: Spray Voltage：3.8kv (positive) and 3.2kv SP:SAMPLEPREP_SUMMARY (negative)；Capillary Temperature：320 ℃; Sheath Gas (nitrogen) flow: 30 arb SP:SAMPLEPREP_SUMMARY (arbitrary units); Aux Gas flow: 5 arb; Probe Heater Temp: 350 ℃; S-Lens RF SP:SAMPLEPREP_SUMMARY Level：50. The instrument was set to acquire over the m/z range 70-1050 Da for SP:SAMPLEPREP_SUMMARY full MS. The full MS scans were acquired at a resolution of 70,000 at m/z 200, SP:SAMPLEPREP_SUMMARY and 17,500 at m/z 200 for MS/MS scan. The maximum injection time was set to for SP:SAMPLEPREP_SUMMARY 100 ms for MS and 50 ms for MS/MS. The isolation window for MS2 was set to 2 m/z SP:SAMPLEPREP_SUMMARY and the normalized collision energy (stepped) was set as 20, 30 and 40 for SP:SAMPLEPREP_SUMMARY fragmentation. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) CH:SOLVENT_A 0.1% FA in water CH:SOLVENT_B 100% acetonitrile (ACN) CH:FLOW_GRADIENT The gradient was 0% buffer B for 2 min and was linearly increase to 48% in 4 CH:FLOW_GRADIENT min, and then up to 100% in4 min and maintained for 2 min, and then decreased to CH:FLOW_GRADIENT 0% buffer B in 0.1 min, with 3 min re-equilibration period employed CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 37 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Shimadzu Nexera X2 MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The electrospray ionization (ESI) with positive-mode and negative mode were MS:MS_COMMENTS applied for MS data acquisition separately. The HESI source conditions were set MS:MS_COMMENTS as follows: Spray Voltage：3.8kv (positive) and 3.2kv (negative)；Capillary MS:MS_COMMENTS Temperature：320 ℃; Sheath Gas (nitrogen) flow: 30 arb (arbitrary units); Aux MS:MS_COMMENTS Gas flow: 5 arb; Probe Heater Temp: 350 ℃; S-Lens RF Level：50. The MS:MS_COMMENTS instrument was set to acquire over the m/z range 70-1050 Da for full MS. The MS:MS_COMMENTS full MS scans were acquired at a resolution of 70,000 at m/z 200, and 17,500 at MS:MS_COMMENTS m/z 200 for MS/MS scan. The maximum injection time was set to for 100 ms for MS MS:MS_COMMENTS and 50 ms for MS/MS. The isolation window for MS2 was set to 2 m/z and the MS:MS_COMMENTS normalized collision energy (stepped) was set as 20, 30 and 40 for MS:MS_COMMENTS fragmentation. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak intensity MS_METABOLITE_DATA_START Samples ShSIRT31-neg ShSIRT32-neg ShSIRT33-neg ShSIRT34-neg ShSIRT35-neg ShSIRT36-neg NC1-neg NC2-neg NC3-neg NC4-neg NC5-neg NC6-neg Factors Genotype:SIRT3-knockdown | treatment:NAM | Sample source:cell Genotype:SIRT4-knockdown | treatment:NAM | Sample source:cell Genotype:SIRT5-knockdown | treatment:NAM | Sample source:cell Genotype:SIRT6-knockdown | treatment:NAM | Sample source:cell Genotype:SIRT7-knockdown | treatment:NAM | Sample source:cell Genotype:SIRT8-knockdown | treatment:NAM | Sample source:cell Genotype:wild-type | treatment:control | Sample source:cell Genotype:wild-type | treatment:control | Sample source:cell Genotype:wild-type | treatment:control | Sample source:cell Genotype:wild-type | treatment:control | Sample source:cell Genotype:wild-type | treatment:control | Sample source:cell Genotype:wild-type | treatment:control | Sample source:cell 3-Methyladenine 153853986.9 204092768.2 159315631.9 164753813.4 178049400.4 205674944.6 17702022.86 26661479.11 6925941.49 17741868.11 20409232.85 13689807.97 sn-Glycero-3-phosphocholine 568835702.6 532824998 337719736.7 365847783.5 497409288.3 427692427.5 2167800389 1724241353 1966503976 1800781849 1759445082 1589371028 Uracil 15415084934 15844654225 17354385423 17703859547 17722760869 21398134503 4924185663 5602013748 5268264225 4155442805 3656906653 4734778473 3,9-Dimethoxypterocarpan 787176741.4 854891001.6 857977568.6 927418184 811339559.1 905368078.5 482805653.2 469701006.9 462608545.8 558155927.2 461187496 522600840.9 Cytidine 604135139.2 553341551.2 597724991.3 713422307.8 511246216.9 565374066.3 159381997.6 130206161.1 74210217.09 161267078.9 93142950.65 146429635.2 Uridine 14038099512 17585977353 14208849599 16521265947 16715575036 20703297540 4076669354 4049933985 5932169683 5668085370 5237896091 5808851682 Cytosine 817616659.3 764111205.8 799443337.7 948643689.6 679728911 749930282.9 236483254.1 206453460.1 158009462.8 232915716.7 158707204.5 219213396.7 1-Methylnicotinamide 2003366778 1829202510 1363405576 1483039393 1465525072 1286901136 3714299147 3922670863 3898214808 2970902314 3475312270 3203461512 Nicotinic acid mononucleotide 46317776.36 60932387.63 59809900.75 59323269.91 39567266.84 53281216.59 200305.17 433839.33 126886.57 277256.56 163475.58 678481.6 Paeoniflorin 19535706.56 23227591.83 18525374.04 23394626.97 16516893.66 22730794.68 5047407.24 5962748.83 5004271.99 6035610.48 5490834.55 6209728.51 Thiamine ion 2184767667 2181799937 2813353024 3035091610 2586701301 2264677747 650746551.6 815015136.2 627695015.7 638557044.5 674970729.7 508756229.6 2-Pyrazinoylguanidine 1472550470 1277640893 1219544655 1613944597 1898413008 1924442031 189761853.9 245698833.3 163853186.6 368706176.7 444474301.4 567362109.8 cyclo-D-cysteinyl-D-cysteinyl-L-valyl-D-leucyl-L-valyl 115301362.5 131954772.6 156034909.6 172085631.1 226212564.4 220641773.7 944961.12 3538.785 110780.43 97469.44 111202.14 67165.77 {(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate 88578594.38 93864437.03 81927665.3 86697092.36 74578678.82 100450202.8 33346896.31 27737175.82 28311244.18 45303771.73 36870828.03 44998478.26 Arabinofuranosylthymine 209442356.5 296678030.8 273412695 285518524.1 292488444.7 318794676.8 62517796.25 97160560.47 63667061.52 109972272.7 124202012.8 133317080.5 N(2),N(2)-Dimethylguanosine 600438275.6 743105096 452290315.9 589907447.1 535600859.1 631608110.4 136979138.5 120254768.2 87549401.11 163532330.2 155412384.5 162348708.3 Chlormequat 508831581.8 486804187.4 637933485.5 719025516.4 605019780.9 501699838.3 165382355 188396972.4 144784653.2 145121870.5 163159330.1 132010055.7 1-(3,4-Methylenedioxybenzyl)-4-(2-pyrimidyl)-piperazine mono(methanesulfonate) salt 408128759.1 383665067.6 413582604.9 520743627.4 315356567.3 372231678.5 77421242.78 77514609.93 36930290.29 108161797.6 45971510.76 72126508.65 Guanosine 7389454318 7915905088 7154061940 7882510506 6755103577 8586565425 4508165865 3996240321 4516767478 5221861919 4183109279 4824863735 1-acetyl-4-[(4-chlorophenyl)methoxy]-3-methoxybenzene 7549755735 7805476323 8415633049 9468459066 9543915132 6036192809 2119424725 2027954863 2478263755 2843909981 2828439512 3115062640 Unknown (carbon number 13) 29540607.97 21693516.14 21094941.71 23853378.04 23011116.59 28892831.5 129156910.4 135015894.4 156248648.1 79730368.91 145053838.2 108618241.4 Nicotinamide mononucleotide 10050453.12 10628499.65 12061144.73 12379451.38 9173047.51 7880676.17 57622594.04 55873655.33 92209041.67 71343224.39 80575334.42 60210209.25 Perlolyrine 28368839.52 22649101.74 18136417.23 21120069.32 19600506.44 16956065.87 2092300.64 2104611.39 2548338.81 888776.69 1597145.73 1089552.59 7-Methylguanine 135141278.9 141923069 120782996.9 172662402.1 197297802.4 192846443.7 41480637.34 47726240.04 44215898.04 63026171.9 64124127.29 70117852.21 Isopentenyladenine 168109560.8 205906552.5 142020771.8 180760592 244100628.6 235608486.9 38435682.68 45778752.88 30095589.76 62935995.79 72665062.61 82694778.67 PFSM-ammonio 37404048.45 47054700.08 36168814.85 29250107.08 51394778.84 49955783.93 147171301.5 100874670.4 127923464.1 135128112.5 152793496.9 154901237.9 Chicoric acid 19669765.31 19036341.6 20034233.59 20438186.96 25405170.46 32102920.67 3274080.38 5646558.87 6872290.26 6196525.71 5666798.94 7761551.25 Thymine riboside 59962380.73 69956833.46 67862745.38 78792358.16 71963426.32 94522370.97 29039164.08 25752999.75 23943928.65 42738831.58 20280811.9 31692910.07 Riboflavine 5'-phosphate 14317158.82 16577224.19 8452444.72 10700792.96 16669361.04 16899069.72 2184762.37 1962672.75 1228766.99 2318787.59 2435090.62 2060861.33 Isoguanosine 1022815363 769390910.9 978317016.7 1028413767 961315565 1386169636 228910186.2 283588822.2 267619198.5 366486011.8 398973905.9 448555435.3 1-Methylguanosine 532041955.6 622082948.1 403058182.4 480612141.8 437762502 550704255.9 186678437.9 181813485 132530569.6 226006553.5 194092675.5 253081282.7 2-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one 40793774.96 45996716.31 42362509.06 73763228.79 70823267.03 60667761.1 10794409.65 11598040.81 5882669.32 12623371.55 10593004.2 16945731.32 beta-Phosphonopropionic acid 138847072.9 130432017.5 159203099.8 154471183.5 173729320.4 147066204.3 87259720.43 87691044.86 90203067.79 61557896.86 83771453.58 61290867.27 C8H8O5 570389454.4 611077935.2 671336064.9 738615217.6 661661686.1 650652018.1 936666216.2 850557469.6 934667949.5 923911416.1 997471670.7 918033502.7 2H-benzo[d]1,3-dioxolan-5-yl-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide 79145181.57 85163828.07 94216213.01 62971427.21 92503984.8 137035660.1 11288967.84 11249525.48 11378198.79 17692852.65 23299400.88 16573115.63 Guanine 26212043547 30344893489 34047059625 37812209110 35419706297 39372757726 12505775841 15156284179 13689421531 22295500443 16583046457 20307155605 (3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine 68882266.07 60097859.15 37827232.43 72435303.52 61184706.5 65394193.96 11766638.4 22303482.73 19382432.69 27346546.03 22369371.66 24151421.46 6-Methoxypurine 410332739.7 402986779.9 162427252.3 267671613.3 384123744.4 378331043.2 21539166.02 25391717.26 19926131.8 28683217.36 27455355.19 28809755.57 (2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide 9067446.26 6579211.16 4025717.77 11752079.24 12797742.03 11249767.58 22182355.73 29719142.16 28097252.26 23739083.92 28136692.03 31165708.68 Caramboxin 357238237.4 319123271.8 277150385.3 250935016.4 611159740 450660571.2 3538.785 1364866.05 965302.25 1219845.42 137219 101595.57 Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl- 150522101.6 119875909.7 106322101.9 171260571.5 160834118.3 157206509.5 241979422.8 246406700.5 249079836 228269007.7 238916322.1 226478897.6 Altamisic acid 1064977965 1192418776 1466988290 1723990410 1492754591 1886027125 351744018.2 501319118.6 409127339.9 782221557.9 488507244.5 703559128.4 Caffeic acid 16716224.63 14474966.83 17443963.29 16463889.61 16184913.24 17015651.49 22701726.39 19952033.01 21820576.97 20746187.92 23985784.02 22257229.23 Aesculetin 15442244.84 31143008.26 17288831.14 27794930.4 23748224.23 35346598.14 2511217.01 1469378.5 1389614.03 6846735 1560266.66 3223023.18 6-methoxyflindersine 42128899.11 30745426.67 14588344.62 19423968.69 30887040.16 22570661.24 82134517.14 86977623.19 97394345.35 89085902.79 79481779.57 52023460.91 gamma-Glutamylleucine 208475381.7 195084129.5 111202174.2 140783422.1 144953598.1 132294499 651785002.8 759147381.1 482586315.8 426856591.7 479545742.7 427671725.5 N-6-Isopent-2-enyl-adenosine 131984539.1 172039125.4 80708480.44 99654651.79 114611641.6 154080099.8 22816853.02 17432506.15 21042932.42 25154578.3 30031441.5 32030600.47 7-Glucosyl-11-methylodeoside 49506314.18 42499166.5 51909802.8 53216348.62 61394906.13 60914837.85 22302627.44 14075556.17 24826985.28 41333828.39 25069005.32 24600972.63 Dibutyl phthalate 676572700.6 889768462.5 823615100.9 746900732.6 671569190 746589924.3 1148627398 1289176808 1251187469 997948210.3 991319415.4 1163016139 8-Oxo-7,8-dihydrodeoxyguanine 888409225.6 588838610 1200712642 816526177 818332310.2 1039318190 98601482.54 301443633.8 247419587 316330460.9 346810145.6 201019733.9 (7R,8R)-7,8-dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one 60866558.59 76322588.33 73234354.44 62598312.77 55668099.09 61813568.5 96664250.24 108740256.7 98749467.51 82279482.08 86708258.33 96702961.65 Xanthosine 548543188.7 622459587.3 568427037.9 660186508 460768690.3 299188812.4 107708087.7 104608508.2 69356337.64 144089888.4 111476415.2 120850987.9 5-Methylcytosine 117498175 101958936.6 51131077.69 81051249.33 163401758.1 120881814.7 7626532.17 7972690.47 6958191.25 15851566.57 15838540.55 17622263.26 Sinapic alcohol 10132702.68 18223702.96 23667296.56 24626255.1 21330773.95 12013112.67 76350.31 1325740.94 1200050.12 4318686.52 3538.785 134721.06 5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid 14162196.11 8200535.98 14939887.97 12832281.58 18911186.95 19570496.44 37112036.04 52507484.02 43769303.58 29176489.32 45996079.89 34678999.85 4-(beta-D-Glucosyloxy)benzoate 14428840.85 14315654.68 22568819.68 26344068.03 20341285.08 34593795.14 390048.75 1379820.43 1678073.4 4236935.03 4096134.56 4832008.34 8-[(2-fluorophenyl)methylthio]-9-methylhydropurin-6-one 353854349.9 258352230.2 400541762.8 474737361.3 488827011.1 301348916.9 102541087.7 100375722.8 116556399.3 143425023.2 26568958.57 175861202.4 (2S)-1-[2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid 10648315.16 13088970.62 18725069.22 21154570.68 22180099.8 29262743.59 362886.88 3155104.98 3398662.43 5243134.41 3771049.04 4493277.9 C17H28O16 338495465.6 331843014.9 231115918.5 444147292.4 466914410.5 694046595.2 34679340.12 41399595.12 37322960.77 52582635.81 42574710.09 70646131.8 alosetron??monohydrochloride 19377698.93 26423294.21 10234730.86 22807401.34 37043652.99 36190256.47 3538.785 899272.7 1548153.68 2902969.99 2686403.25 3501368.21 2-Acetolactate 54093131.98 53412992.28 51879838.17 77689559.99 70197338.43 64118944.1 92705802.68 97224996.28 99467367.62 86738880.96 104239056.7 98349107.77 2-Ethyl-3-hydroxy-2,4,4-trimethyloxazolidine 50617328.19 48437528.58 32672977.74 44211994.82 30584588.03 30927664.75 72328403.46 75946969.1 63355682.21 61125736.26 61757589.24 59032354.77 methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate 99913256.36 104343958.5 125353763.4 132123404.9 72322025.58 86685472.17 23209268.66 29783426.46 32157800.73 33975116.72 52259075.85 24419930.4 Tri(2-butoxyethyl) phosphate 59531198.67 73236700.35 73661910.66 61530049.05 58424792.43 62012794.82 95247636.56 120711218.9 120494591 92014444.5 85238581.54 104554868.8 Acetyl-DL-carnitine 327857115.2 239214711.3 251653852.5 269951935.6 274588677.6 197838429.5 436995552.9 532956684.5 618417881.6 391468406.1 627079011.6 469280490.5 1-[(2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one 197270272.6 199519033.2 99755791.05 119700822.3 265508512.8 301712150.9 7766982.8 16781241.59 9359818.01 24881197.86 26161992.92 33177956.86 Unknown (carbon number 5) 638713238.1 650660633.3 705484111.8 591577265.8 529058639.5 551827690.4 829360445 841986230.8 790398801.6 776523711.9 731061267.8 909843134.6 Marchantin J 60683532.26 34334638.63 46573742.75 65437327.81 27226631.14 33654629.71 1754322.76 1807022.52 249035.03 2708971.42 3538.785 1249676.95 Ethyl 6,10-Dimethyl-7-Oxo-4-(Phenylmethyl)-8-Oxa-5,11-Dithia-4,6,9-Triazadodec-9-Enoate 19258838.09 13104418.29 23114133.03 18510725.98 19728338.16 18821945.54 270162.36 11382306.49 6378481.78 8338831.08 3292115.27 3538.785 Thymine 1293077326 1422602250 847066594.4 1424780412 1351632129 1197684700 517349560.9 821042554.9 694913873.7 641180051.9 742304275.2 582128774.8 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one 20766314.91 17197197.86 10903869.85 20299810.18 21320492.22 20545888.12 41149535.3 31929144.19 35532140.71 32079163.5 41639499.92 28831965.4 2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-(2,6-dichlorophenyl)acetamide 121083499.9 42561026.45 95702261.86 164958906.4 192879598.8 135488179.6 16403541.84 10676709.99 6356866.13 3480140.03 5932726.74 3791871.4 7,8-Dimethylalloxazine 530529585.4 546024759.6 734363346.3 863257590.1 1439798764 1315275678 60127561.01 67857459 132470837.1 87429672.22 92255958.69 81868798.77 3-Aminobenzamide 21030678.55 40897302.4 24054026.93 26930539.51 30917057.64 32318172.78 62736647.03 74670690.49 62034668.42 52450678.36 48380478.49 49126788.74 Citrate ion 205602970.6 348674085.5 482419488.6 263639010 392399194.8 298875125.3 81356950.31 87854431.72 54635602.91 88472745.95 14825031.67 128521571.8 beta-D-Glucosamine 306257509.6 375788711.6 360071951.9 402164870.7 567976380.2 534840926.5 171476262.1 202482616.5 110703808.8 125811666.8 220592931.8 236624344.9 1H-Imidazole-4-carboxamide 95541957.87 100940432.3 111461658.7 117504622.8 66920677.4 76215429.47 48261761.9 37390295.1 31738591.28 28647753.77 21806102.53 22266957.94 Mls001032297 17044547.58 20772219.54 15453325.01 18342969 17328179.21 19095256.36 26997943.62 43983445.6 34378658.47 30890238.12 39280055.13 46006232.88 Pantothenic acid 4443914978 4301453806 2921687470 3658091384 3467707000 3519226099 5801820772 6528317833 5061116786 4823244776 5458603274 5559944442 (9Z)-N-(2-hydroxyethyl)hexadec-9-enamide 43720327.56 37103157.21 34277127.67 41128171.48 46163988.5 39548324.38 64727600.7 78412323.29 95703032.92 70009395.2 64005906.98 60647396.4 N1-Acetylspermidine 85674648.42 87957372.6 57620677.16 68108244.25 32366017.6 47471854.81 205299914.5 247540523.7 112090579.8 133689501.5 182357740.2 182813570.9 (R) Semivioxanthin 28926056.44 25211120.65 33664208.23 29070155.79 27516771.46 28341759.07 45791534.2 34930917.61 39353722.56 36959972.8 43055986.86 37366825.23 16-Hydroxy-10-oxohexadecanoic acid 14874059.14 12246704.09 15166387.32 16090358 18546542.67 14614487.3 20958862.45 21596019.54 27020391.3 21721711.75 23774568.89 21272478.23 Furathiocarb 3538.785 293690.88 566872.53 508081.35 151952.66 951085.38 4342399.63 5286741.2 2683819.96 3646286.3 2966320.49 1588147.52 5'-Methylthioadenosine 669402890.4 685577181.4 376257315.7 480191072.4 575429560.6 679996596.7 334739979.3 257417930.5 161874695.4 220777728.3 31116698.39 218918086.7 SM(d18:0/18:1(11Z)) 39057127.93 30026166.43 18015322.83 10513718.46 7427897.41 4531614.96 50832342.62 45497706.57 60795103.37 49426699.01 39776188.06 48015319.85 Fluorescein 45637544.26 37915570.64 20327338.91 26169744.59 39772255.48 50508381.23 13813450.25 9507298.57 14712908.78 11166012.49 11169217.77 8456538.25 Naloxone hydrochloride 32177384.2 40452272.23 44170001.71 44782681.51 87593136.99 30847038.8 2339529.04 752445.03 6494109.59 236861.65 4090840.91 6395705.41 Peucenin 10706002.13 15395055.82 18065066.58 14899770.01 15815502.96 16598894.2 20579720.22 20829597.66 25563040.98 25440057.22 25642619.22 26809998.38 N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide 122838747.5 127607188.3 141916579.1 149219945 122236503.9 161978379.1 91173806.87 73725505.95 84500002.58 115659746.3 94361293.1 104091703.8 5-Allyloxypsoralen 11373232.47 13649039.23 15256944 15046330.54 14354346.18 14122845.76 17448759.04 16393250.18 17754269.48 17627039.79 17733433.65 17833759.36 3,6-Dimethylmangostin 364162682.5 252500899.6 123694198.2 364339576.9 353584790.9 309148318.7 470448624.2 769977319.4 680530143.2 591564730.1 560845638.7 604704108.3 LPC(14:1) 50407728.01 42172982.82 28195527.14 37216098.82 21914390.21 19278516.41 68276712.56 65075477.61 117556883.3 75097922.16 113355052.3 81237694.16 Betaine 285644988.1 294136062.9 202346090.1 218189363.4 168091091.5 214482055.4 373148123.5 359553752.4 308342245.4 299506215.6 368590666.5 389872399.4 Mmv687807 42339682.57 41404213.57 55912464.9 13031693.73 27207554.4 46804439.98 5545674.55 1379761.81 2392976.32 2069127.55 2352591.84 2044722.93 Pyridoxal 148263076.5 150899124.8 160511706 115260381.4 144928176.9 144229775 337565091.5 192394454.8 351486866.6 211805864 273549476.7 283586861.5 Geniposidic acid 26549394.22 57089348.34 88906514.59 50579559.82 59563417.47 48814006.09 3751392.08 6213675.47 15588871.05 5898378.31 12549354.03 15146921.17 Oxolinic acid 48618153.56 42977497 39773619.24 46295506.54 26982995.77 22811387.91 1422201.09 11398913.03 8398615.4 21454652.16 539803.84 11484354.9 1-tetradecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine 49568710.56 97402251.55 152419522.6 56710916.15 77253392.6 114757457.2 3969742.67 4771801.77 8538765.03 13991722.72 11990476.47 15055138.88 Glucurolactone 76688239.59 60029761.14 87235964.22 52104490.83 86952829.23 83600847.65 143033350.3 121305526.6 244410518.3 188023475.8 245127161.6 205089396.6 Palmitoleic acid 41093926.31 33716540 34769298.2 41857966.04 48791333.01 39452110.84 53968111.23 60639003.07 68797654.85 53768066.18 63020184.07 51206543.75 Arginine 1040896469 791169663.5 766835488.6 779453380.7 731764709.2 698773117.7 1397677133 1532425134 1334434793 1320956484 1167152642 903802468.6 Shikimic acid 49323114.87 52107691.07 35244362.72 46086492.67 29092872.35 33043549.3 51441990.44 93963968.05 70211319.1 76912616.15 86549152.79 84007756.98 PFAP-diPAP 127307831.5 114223973 134934769.3 143154839.3 125528403.1 140576409 154154424.2 153160756 171346900.4 153658750.1 155427671.1 158732725.5 WAY-100635 maleate salt 55495942.36 55465623.31 37350962.65 55470347.69 55635728.19 42649809.77 69361569.19 83503435.76 72414994.11 65647893.96 71354656.42 65941246.48 FMN 59004574.33 74735381.93 73091292.75 116252336.8 103314950.5 98620382.25 28592475.04 27558696.07 49460995 55362895.8 52828514 42663949.89 Tetrahydroharmol 240927262.8 438643865.6 410094467.9 340749103.7 543411401.5 553440499 107624410.4 163994612.7 205498067.9 181059477.7 160947650.7 272063804.1 Glycerophosphoinositol 324406491.4 291498487.7 286672807.5 358772046.4 398165001.6 168693935.9 99386707.5 82054357.7 130290860 153240796 156936035.6 178778189.9 4-Methyoxybenzoyl-N-glycine 5996597.75 3051622.79 5031574.3 5549076.51 9428105.76 9113728.29 1563525.07 2419514.15 1279953.21 2767170.54 436033.48 1973476.43 S-lactoyl-glutathione 111160101.7 138332052.6 154033483.3 131206973.6 200153927.8 195627818.9 7724426.89 69501428.07 40956766.35 83373471.47 117706792.8 13834384.24 1-[4-(2-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one 21379385.1 14630696.05 42393846.55 36275253.56 31972842.61 23927696.4 83954695.57 49243294.22 63385702.71 89582820.34 64516466.54 57350027.09 beta-Phenylcysteine 65088338.12 68790172.87 126744779.1 111143618.1 95005020.32 137012077.6 26782103.07 32060624.42 36455297.84 51878588.87 44834197.48 56913163.31 Dexpanthenol 84867208.5 92800479.07 78676259.24 110310737 148322701.9 153627751.8 21369554.77 73805571.6 17687104.7 15681262.13 7470912.04 62043030.09 Meglutol 19377984.67 27672387.93 13309829.46 32251897.71 13636503.07 26130899.56 102720599 59413339.28 78306724.49 62703251.82 33047939.73 87423823.52 (R)-2-Nitro-p-mentha-1,5-diene 28060313.73 16206295.52 25329997.89 39768438.89 25758577.64 30077984.46 9892022.53 14698476.82 6153460.8 4921692.49 1764677.94 15570885.27 N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide 19833740.39 11439514.72 10986887.71 16990855.21 23259655.81 20328690.04 5310013.06 11989711.42 3052206.44 2402918.08 770160.25 7198419.45 (2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide 7338221.64 5858815.42 8196662.63 12270028.11 11705184.94 10717672.07 16626515.07 24088926.73 19819786.74 15854186.09 24707256.48 15144653.24 1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine 176654756.5 131486941.6 132574236.6 118076554.8 30859825.38 102402522.2 4588232.63 7298601.25 8299740.76 13969894.09 11449967.22 9582774.87 2-Hydroxy-2-ethylsuccinic acid 41217885.83 64853086.9 20546194.4 31753543.83 24028839.44 52669288.6 107942145.7 152277116.3 123647032 141404508.5 273124829.7 183569309.5 N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide 68512203.89 51702289.7 77491466.3 100192038.4 48128287.58 49672875.9 1769885.93 23654659.81 14867878.58 43890106.13 2937211.79 266991.28 (2R,2'R,4a'S,6'S,7'R,8a'S)-4,6',7'-Trihydroxy-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one 8402803.98 8456851.19 4609520.93 7286637.53 2712045.55 1923477.52 10812522.24 13110626.57 24641132.04 15556512.7 21388535.97 13613368.52 Osajin 7825582.14 10365765.48 4180996.91 5375722.6 12203334.96 15480417.67 2042855.43 1262572.08 714750.34 1499388.75 2049088.03 3276939.41 2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 907662420 1773425354 1973784265 2263390396 3575919528 1891331640 440997748.4 413844037.1 859963972.7 321801327 669102303.1 527973025.1 N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide 19419568.19 20097375.7 17181205.42 32954146.82 19389387.58 19712463.39 11795226.1 12045297.73 4242580.05 12214615.1 6082298.15 8847918.89 [(2R)-1,1,2,3,3-pentadeuterio-3-heptadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 18150633.92 23963025.85 33874659.27 29470984.83 12648749.37 15369591.38 40241262.1 58989333.36 54457665.19 40009884.92 31158370.94 42252330.14 Ophthalmic acid 13246173.18 18298614.29 13013598.11 17254798.68 17313583.45 16164540.01 391217539.7 573218783.5 282984694 225019297.6 190055200.6 123995839.3 4-((2Z)-3-naphthylprop-2-enoyl)phenyl 2,2-dimethylpropanoate 3538.785 849299.67 3538.785 577422.03 733938.63 330703.23 7684662.93 8305312 4044895.01 4165648.26 3168500.57 1962602.7 Unknown (carbon number 26) 3791965.52 10509180.31 21104521.07 25116283.36 34330554.66 26747759.84 580471.28 171363.76 5769252.36 3538.785 378969.59 3538.785 Deoxycytidine 32031414.24 40029014.33 44961617.88 43430597.11 98832590 26506953.91 457244.04 311914.01 7738945.15 3538.785 3489748.47 3951753.02 D-Malic acid 111706092.1 136838605 182197645 176744420.2 200086668.3 235815889.2 23445944.31 45958081.32 103354019.4 80047604.99 103122547 118953761.1 6-[(3-nitro-5-phenylthiophenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4-diol 32992620.02 16413634.89 14642055.07 28528791.1 25329458.55 17146964.66 6907525.75 8900430.35 10752605.09 11159984.31 3270614.34 4323514.07 Serine 59637173.28 39784579.36 32291570.25 40705042.31 26984787.79 49341114.43 87175481.82 79708922.46 51544572.29 73764082.85 69570880.59 66666212.29 Tyrosine 303280570.6 304061706 222682881 418096444.5 215512501.1 213834803 549577216.9 612734128.3 479478664.5 644592067.2 687030599 341914787.8 Mmv676048 104243493.6 130108485.8 258537949.6 253848706 150503782.7 221766583.9 25135239.67 43231609.59 57451750.28 95774528.12 28331885.78 95418788.68 Marindinin 201790099.1 150910548.6 120380759.9 171663959.3 322940655.1 185851097.1 32297866.39 43309175.06 92215520.54 84583490.54 94482783.86 81890303.46 LPS(17:0) 23049913.61 21868014.58 16710531.87 18741003.59 17023440.41 12010811.4 30314971.31 28811637.99 56990105.31 35328207.6 56427037.39 41735865.58 2-(4-Methyl-1,3-thiazol-5-yl)ethanol 175215106.6 145640927 89572920.12 166286185 117842062.2 28919172.86 1276404.97 23484778.16 3159947.75 39614972.06 2832348.56 1343736.83 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine 40174245.65 105229086.2 211985942.7 180253798.2 162204680.9 212906316.2 29578422.97 29540130.43 20857735.96 26393878.9 34358629.94 64143816.59 SM(d18:0/16:1(9Z)) 406148199 291689215.2 208265635.4 127402802.2 271401033.4 365142068.4 78334693.09 65773583.93 60497306.44 86458791.5 80545655.89 158109051.9 4-[5-[[4-[5-[Acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid 168343361 205098921.3 137481654.6 157048343.6 222945822.9 209939200.1 100825945.6 114744876.4 140206281.4 112395683.2 112824556.5 144105503.6 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 16040178.64 18957595.58 49558507.67 35069046.86 14130348.93 26973353.24 122916714 72407635.38 102546723.3 45030004.29 85738542.18 49782659.94 2-Acetamido-3-hydroxypropanoic acid 458241878.7 382993467.9 222866350.7 372016574.6 330795379.8 367137130.6 519516097.5 506406292.4 463956227 486259953.9 606306659.5 552377802.6 1-Hydroxy-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 96393649.82 104173731.1 84683905.83 94800895.71 139557535.2 134067466.4 54003069.74 49686002.28 73164092.55 66389264.68 75760096.63 87171698.91 [1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate 11914798.75 6841244.01 6904909.8 5543128.75 10922040.52 7665654.63 17984070.58 14062397.07 19297136.58 12506722.78 14269270.51 11662665.79 Methionine sulfoxide 357852922.9 277160176.3 264149944.8 233388107.8 210362633.5 296355680.2 579691258.7 528394071.9 518026181.7 445088479.8 981578946.5 752207415.6 Azaserine 116631295.9 126840190.7 104874694.4 107559356.6 64504930.86 67475557.69 173325470.2 156151801 138168409.1 135981899.7 133309298.2 131711823.7 2'-Deoxyadenosine 3'-monophosphate 699655.9 2926091.14 14482306.98 14556602.86 11403812.27 10121987.44 37161689.3 87591217.81 56721296.13 85809015.97 143673437.6 141677094.1 PI(16 9165867.69 9675924.34 11708175.63 9707397.46 7317236.49 7199207.55 14173829.62 11962757.92 13029525.08 12777510.76 11045668.26 11108532.77 Acetyl-L-carnitine 725783721.2 499669463.4 478076737.6 540334873.6 772660797 439407777.7 720885309 1136609871 1244571747 823603553.5 1323183622 1182242186 Tegafur 45899347.89 181915475.6 190830781.9 370845925.2 305289800.2 171052180.8 4843895.31 48480783.95 8645285.13 49713681.15 13841860.56 13812439.26 D-Leucine 87145290.14 150242910.3 112951216.5 102020251.5 124389710.7 108000902.4 150150941.1 207173985.4 271332791.2 167209428.3 202099972.4 279175495.1 2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)- 3158900.69 3049868.89 6866309.81 7125617.05 8550687.93 5427110.66 10945281.26 9800800.39 15020439.52 11574008.68 12556194.22 8670024.7 11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one 13832535.47 12673228.59 19899692.05 28956098.35 24911453.16 18157033.05 3598608.49 3539529.97 15761065.84 8573608.54 3991106.19 3328541.63 LPE(P-16:0) 103696673.4 96865881.81 117956921.7 109934360 79249210.93 74910565.61 244515026.7 297466762.8 572751643.2 714864170.1 800107834.9 454417578 Creatine 12878385141 12471875942 7478440840 9521091071 10459400520 11551305783 15396608375 17410026007 13350114335 12984176874 16555282442 16072023139 Creatinine 235771215.5 227693549.6 159701735.1 178899840.3 193058289.2 225051179.1 282486942 302038423.3 240594553.3 248073008 322360348.9 333936880 Threonine 262074014.4 243522130.1 146689439.1 203915405 187419482.5 276152480 362980300.6 344742729.8 285636790.9 317909404.9 469268177.3 388689873.6 hydroxydeoxyguanosine 221781899.8 280936176.6 194695468.8 127427106 208527842.2 139678521.2 19749468.82 38311362.16 155688259.6 46650545.52 57191701.23 45139181.31 PI 38 18307511.29 20126455.95 23870686.16 18890671.45 14629141.81 15736623.21 28386219.4 24844365.05 25372196.69 25070608.26 22092026.27 22170407.24 Pyroglutamylisoleucine 10212299.53 10091787.48 8162602.46 10334322.7 14294102.47 9181329.05 21794120.8 21645868.58 28563833.94 19105109.08 40709994.83 19398631.22 Polyphenylalanine 200562726.4 222259752.5 153360132.6 194982986.4 221379452.2 194978836.4 241794507.9 322646906.8 396637416.1 314893208.2 374097463.1 249273382.1 Kainic acid 55176978.65 41591186.33 40080002.13 62389313.59 87730465.37 93379721.12 17064518.66 34486417.19 10991946.41 11814895.59 9137982.31 45926587.82 Dodecanedioic acid 18848317.68 14448390.85 18349276.69 15605729.1 19113006.24 16608513.77 28383607.31 23005146.38 27456731.27 23896869.05 28626116.32 17593766.69 3-[2-O-(4-Hydroxybenzoyl)-beta-D-glucopyranosyl]-2,4,4',6-tetrahydroxybenzophenone 5652826.3 8239302.42 2268127.19 2690775.41 11163335.31 8317604.22 279908.92 1575991.47 1921162.19 711805.27 320633.11 3538.785 [3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate 12912498.85 8919534.94 10482573.89 10370580.47 13990102.31 23680141.66 2222696.67 5376905.88 6185093.85 4293122.46 5715486.23 5301375.91 Monooctyl phthalate 89185872.05 80130932.11 90770585.92 105517644.5 103711211.5 111882885.9 135143129.7 125500310.1 155406220.9 164653080.6 138178883.8 112087672.4 1-Methyladenosine 655928465.7 927980493.7 340414334.4 505416443.3 459639220 512118599.2 157865196.2 226228734.9 106941749.8 261669272.6 139058350.4 286992584.1 2-Hydroxy-2-Methyl-3-Buten-1-Yl Beta-D-Glucopyranoside 54768130.88 133392646.3 211049602.2 156895174.1 316019564.4 210262485.8 27546804.29 29449648.76 55592342.71 93904145.37 12674271.48 37711131.23 Quercetin 3,4'-diglucoside 12836804.02 5958383.14 12128232.97 10237454.3 8069603.79 8290257.66 1774785.24 7013713.34 2977035.52 5972403.63 862630.57 1192880.02 Antibiotic PF 1052 850671961.7 833681476.2 637942324.3 823492688.8 480368763.2 421302212.8 942234488 976467976.9 1716641475 1198078399 1868446908 1511579109 Methionine 37881851.08 30327767.69 24216784.14 25559299.73 33966934.54 29131411.48 34942409.83 43267122.21 55792005.23 40075063.43 54372244.67 49686873.11 7-[(2-fluorophenyl)methoxy]-4-methylchromen-2-one 19766443.01 20365091.93 15580249.38 10015775.74 27356304.66 23043111.27 55395359.07 25379026.32 40359067.14 30999793.33 54606716.24 43481807.67 Dihydroxy-Benzoic acid 2876059.14 7162630.44 2968752.75 2361047.08 3638632.01 2093496.3 14346398.16 10025430.13 19685682.78 7039088.78 10701367.33 6414400.64 NAD 750728427.2 846562368.4 508264958.1 1104758395 871952157.4 458230461.7 245833428 471274313.4 192933983.8 139549818 481943321.6 101438391.4 4-Thiouridine 29469730.39 29723094.43 25221552.7 44301154.5 50734591.81 43663338.81 5019584.74 14653140.45 12647262.12 30553417.7 28302549.15 5652067.13 Polyalanine 300435297.1 286223612 210201783.5 264631085.6 181436198.1 270598440.5 349634318.4 401069424.8 337294356.3 340932136.6 289945513.5 324474777.7 N-Acetyl-L-glutamic acid 26184285.95 22214122.55 6498204.89 11469413.75 15716588.3 7266989.92 23360803.52 46317042.85 51418063.71 26675401.99 69417059.56 55379882.42 tert-Butoxycarbonylasparagine 12251482.84 5827258.92 20324367.48 16797435.77 14442803.12 13343062.71 36389076.15 44344618.55 60304491.45 15889811.42 47951995.01 26359213.98 Chlorpropamide 1010243.06 1147492.84 511782.65 3591771.62 3088221.4 2289604.4 7443220.77 5833952.45 7496369.14 6050376.43 7423272.94 1844045.98 (3,4-dimethoxyphenyl)-N-(???methyl)carboxamide 5987768.65 12636600.88 8810910 5744171.16 6801007.05 7715875.71 18095505.5 33246203.68 22269331.9 10292976.75 21439758.16 14732504.41 3-(2-Furanyl)-2-propenal 94904424.2 100717920.3 155023661.6 119292788.3 132903320.5 162576917.8 204486922 153609555.6 199152044.7 158671299.1 196556477.7 194380863.7 Phenolphthalin 2688837.44 2990980.62 1894677.5 4063430.96 4702277.87 2556484.21 5509993.35 7112258.54 9849266.87 11771567.4 6106389.16 6292859.07 Monomethyl phthalate 80354511.37 83164955.41 99519146.65 88428514.62 87918032.52 93419593.25 118396443.3 90834713.44 106027922.5 112154624.5 106467908.3 115584225.1 Phenol 79784750.33 70351508.44 58292158.41 60176061.78 72874490.85 58184640.55 88128273.96 92744567.66 100908501.7 79083365.05 82950473.65 72932674.39 (+)-Goniotriol 58637004.9 41213818.51 74134658.18 51050882.46 77683548.59 57771200.87 5187819.38 19635493.98 19364421.35 68213100.19 2235653.67 10237481.9 CDP 15712991.7 21825431.17 38029332.5 56092331.51 23305518.1 21841019.42 4494982.83 8761218.06 3217230.36 4156927.97 5983154.12 7484964.45 Dimethenamide ESA 73146414.14 69066231.85 29805538.82 41128302.37 22927964.9 19645527.89 146052109.8 129576359.5 86218070.42 91016124.03 71761957.2 63226714.64 Zeatin 42759282.91 31746749.4 31167234.87 52940433.37 73616789.03 60596080.82 64810140.69 87360057.09 93608570.41 87785149.98 122210041.9 91724922.52 N6-Acetyl-L-lysine 84386520.97 78322465.54 58524328.71 73515215.33 60480992.82 62435979.69 73495324.03 106925264.8 110126271.8 96707917.49 91297309.11 88631214.01 7,8-Dimethoxy-benzo[d][1,2]oxazin-1-one 7932796.8 16605397.62 28987797.51 27003175.3 35443053.99 36149711.81 4065829.46 9373740.02 10227232.23 9565823.04 14258096.85 11027779.54 Vulpinic acid 3009458.24 2367415.98 1527143.11 2600415.07 4570610.76 3913942.91 5461960.24 5768159.57 5494013.6 4913345.95 9843225.69 7824811.7 N-(3,5-dichlorophenyl)(3,4-dimethoxyphenyl)carboxamide 39381057.09 28757061.6 15023187.86 34289721.19 12969759.71 6798475.86 3315741.5 1930990.25 864291.61 1656440.35 3538.785 3538.785 4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]-5-amino-5-oxopentanoic acid 673381.92 590022.81 1088964.47 1545847.28 2058939.47 2422541.53 6225008.34 5866018.91 10350881.94 5509221.58 3411560.7 2358835.51 5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole 27917642.68 24321980.61 21837222.88 25933658.3 15851501.25 23567159.57 41032520.43 28179230.71 40450048.97 35659231.55 31339454.88 25833462.73 Thyrsifloside 10512274.03 6394098.72 12630320.81 10502702.54 15424665.23 17614371.86 4898169.95 6209065.92 9153393.9 6451319.02 4765500.32 6378571.77 Acyclovir 4903972.03 15293501.87 13260336.28 12565104.3 36113615.97 24448280.67 1961323.88 1665772.89 2367201.22 8676049.33 177750.62 3543574.55 (2-aminoethoxy)[(2R)-2-hydroxy-3-(tetradecanoyloxy)propoxy]phosphinic acid 64128846.12 60889123.62 59901475.44 68689205.67 47603182.24 39600438.75 89330002.16 97856653.22 192200653.8 178026887.4 284430619.8 264511259 Unknown (carbon number 15) 271680869.2 200045199 164817921.9 204051770.9 191692774.1 164116944.6 335641107.2 308334925.6 454252680.5 328719213.9 334766698.2 197896821 Oxytetracycline 179633571.6 185179087.3 98511152.87 182337280.5 68863159.74 51160325.49 3237233.86 39704148.96 19397128.53 65207717.35 1698491.71 3538.785 St041961 48105426.92 53504954.1 41853482.37 59337978.54 47534338.34 32363847.06 16519447.98 21236983.58 44441780.59 31192668.31 21818061.19 11712435.13 3-Hydroxyglabrol 54127078.8 61361301.42 83408737.73 67857789.23 72084188.46 67852275.5 87668830.8 73183155.6 97606107.13 84210383 86665796.55 90004710.97 sn-glycero-3-Phosphoethanolamine 133650174.5 131846269.1 83692969.05 97142578.06 69035953.54 96459214.9 167914971.5 130526420.3 120804192.8 147730928.1 152127980.3 143110683.6 trans-Hexadec-2-enoyl carnitine 4546144.38 3193177.18 3527804.02 4655608.69 3951796.4 3764272.9 12398603.43 14733522.28 8487647.46 5797590.09 15405288.81 4701166.58 (-)-Thermopsine 796103877.4 390242194.3 1308308077 1059625212 935504657.2 518700503.3 114235654.5 270888221.6 574957612.2 397131292.4 22260103.1 73153931.78 9-(3-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6 ,7,9,10-octahydroacridine-1,8-dione 66401322.91 62532516.94 43829820.88 35769231.2 56548299.47 45667204.81 66163329.14 65292602.06 93775841.4 76338208.43 87510954.14 113070128.8 N-Acetyl-D-mannosamine 6-phosphate 131703606.2 125176402.5 104353344.2 107092501.9 105422410.9 112659761.3 177065115.2 182446595.9 129677710.9 228532043.7 136198334.7 172538062.3 3-Methylazelaic acid 42076193.48 36556626.25 57709473.15 49959192.48 50428636.53 46361309.18 66022677.85 67895315.97 59434643.4 58242225.78 78192402.03 52802969.41 5,6-Dihydroxy-2-methylaminotetralin 197250009.6 218382327.7 227877662.8 189117120.5 159357202.5 173705466.7 274445845.6 250808657.7 224619957.7 215691467 216300925.7 242528214.2 Threonate 489863246.5 418756170.5 364199824.2 445005593.9 383292477.2 415477412.8 356654195.5 347124822.5 374399710 340953491 319769104.8 291781874.5 5-Phenyl-1,2,3,4,7,9-hexahydro-10-thia-6,9-diaza-benzo[a]azulen-8-one 23511847.87 12488548.08 27214950.69 22714811.19 27094849.39 24781083.63 50350425.64 56946269.65 64724460.56 21740439.01 48941332.78 30398112.75 Glu-Thr 9727413.73 8479028.67 3652263.89 5587800.15 4884222.38 6283390.38 132049730.5 127010417.5 54780897.71 63645493.3 19067772.66 28416718.82 (2S)-1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid 12101532.28 7552191.59 6111814.94 6174838.44 5385788.23 3713883.5 13486540.68 13721017.9 23421509.24 12788106.41 13603019.51 8364287.89 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Rt(min) Reference m/z KEGGID HMDBID 3-Methyladenine 1.426 150.07738 C00913 HMDB0011600 sn-Glycero-3-phosphocholine 1.323 258.11008 C00670 HMDB0000086 Uracil 4.5 113.03458 C00106 HMDB0000300 3,9-Dimethoxypterocarpan 7.998 285.1008 --- --- Cytidine 2.215 244.09277 C00475 HMDB0000089 Uridine 4.004 243.06223 C00299 HMDB0000296 Cytosine 2.214 112.05058 C00380 HMDB0000630 1-Methylnicotinamide 1.373 137.071 C02918 HMDB0000699 Nicotinic acid mononucleotide 1.937 336.04788 C01185 HMDB0001132 Paeoniflorin 8.089 525.16132 C09959 HMDB0256075 Thiamine ion 1.414 265.11121 C00378 HMDB0000235 2-Pyrazinoylguanidine 3.686 166.07234 --- HMDB0247125 cyclo-D-cysteinyl-D-cysteinyl-L-valyl-D-leucyl-L-valyl 8.107 516.2309 --- --- {(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate 8.003 567.18597 --- --- Arabinofuranosylthymine 8.104 257.07791 --- HMDB0248554 N(2),N(2)-Dimethylguanosine 8.082 312.13028 --- HMDB0004824 Chlormequat 1.417 122.073 C18585 --- 1-(3,4-Methylenedioxybenzyl)-4-(2-pyrimidyl)-piperazine mono(methanesulfonate) salt 2.209 395.13837 --- --- Guanosine 8.006 284.09897 C00387 HMDB0000133 1-acetyl-4-[(4-chlorophenyl)methoxy]-3-methoxybenzene 4.004 289.06372 --- --- Unknown (carbon number 13) 8.149 318.16599 --- --- Nicotinamide mononucleotide 1.86 335.06387 C00455 HMDB0000229 Perlolyrine 10.317 265.09772 C09231 HMDB0030327 7-Methylguanine 4.384 164.05782 C02242 HMDB0000897 Isopentenyladenine 8.53 204.12437 C04083 HMDB0245646 PFSM-ammonio 0.894 292.07101 --- --- Chicoric acid 3.273 473.07251 C10437 HMDB0002375 Thymine riboside 8.043 259.09247 --- HMDB0000884 Riboflavine 5'-phosphate 8.367 457.11188 C00061 HMDB0001520 Isoguanosine 6.749 284.09897 C08432 --- 1-Methylguanosine 8.03 298.11459 --- HMDB0001563 2-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one 4.003 305.05862 --- --- beta-Phosphonopropionic acid 0.911 152.99582 --- --- C8H8O5 8.809 165.0181 --- --- 2H-benzo[d]1,3-dioxolan-5-yl-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide 4.005 275.04962 --- --- Guanine 2.191 152.05669 C00242 HMDB0000132 (3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine 3.46 374.1196 --- --- 6-Methoxypurine 7.271 151.06148 --- --- (2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide 8.213 459.1925 --- --- Caramboxin 2.243 256.08157 --- --- Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl- 8.216 281.09955 --- --- Altamisic acid 2.193 303.10318 --- --- Caffeic acid 9.125 179.03502 C01197 HMDB0001964 Aesculetin 8.258 179.03387 C09263 HMDB0030819 6-methoxyflindersine 1.322 296.06641 --- --- gamma-Glutamylleucine 8.223 261.14447 --- HMDB0011171 N-6-Isopent-2-enyl-adenosine 8.934 336.16663 --- HMDB0302267 7-Glucosyl-11-methylodeoside 8.072 565.17743 --- --- Dibutyl phthalate 12.501 279.15909 C14214 HMDB0033244 8-Oxo-7,8-dihydrodeoxyguanine 6.051 152.05669 --- HMDB0247457 (7R,8R)-7,8-dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one 12.501 205.08501 --- --- Xanthosine 8.081 283.06842 C01762 HMDB0000299 5-Methylcytosine 3.151 126.06618 C02376 HMDB0002894 Sinapic alcohol 9.023 233.07841 C02325 HMDB0013070 5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid 12.747 319.22781 --- --- 4-(beta-D-Glucosyloxy)benzoate 1.721 301.09177 C03993 --- 8-[(2-fluorophenyl)methylthio]-9-methylhydropurin-6-one 3.98 289.056 --- --- (2S)-1-[2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid 2.186 454.14969 --- --- C17H28O16 4.491 489.14499 --- --- alosetron??monohydrochloride 4.888 331.13199 --- --- 2-Acetolactate 8.242 131.03444 C00900 HMDB0006833 2-Ethyl-3-hydroxy-2,4,4-trimethyloxazolidine 1.436 160.13321 --- HMDB0245114 methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate 3.371 273.08453 --- --- Tri(2-butoxyethyl) phosphate 12.423 399.25058 C14446 HMDB0259275 Acetyl-DL-carnitine 1.443 204.12299 --- HMDB0240773 1-[(2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one 3.146 258.10846 --- HMDB0242131 Unknown (carbon number 5) 13.523 138.99608 --- --- Marchantin J 2.231 487.17508 --- --- Ethyl 6,10-Dimethyl-7-Oxo-4-(Phenylmethyl)-8-Oxa-5,11-Dithia-4,6,9-Triazadodec-9-Enoate 8.237 422.11783 --- --- Thymine 5.4 127.05018 C00178 HMDB0000262 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one 8.267 271.07251 --- --- 2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-(2,6-dichlorophenyl)acetamide 3.537 342.98282 --- --- 7,8-Dimethylalloxazine 9.456 243.08768 C01727 HMDB0254199 3-Aminobenzamide 7.535 137.07094 --- HMDB0245814 Citrate ion 1.633 190.01077 C00158 HMDB0000094 beta-D-Glucosamine 8.008 180.08669 C08349 HMDB0030091 1H-Imidazole-4-carboxamide 1.429 112.05054 --- HMDB0244880 Mls001032297 8.154 461.20709 --- --- Pantothenic acid 8.153 220.11798 --- HMDB0250782 (9Z)-N-(2-hydroxyethyl)hexadec-9-enamide 12.605 298.27408 --- HMDB0013648 N1-Acetylspermidine 1.287 188.17628 C00612 HMDB0001276 (R) Semivioxanthin 11.925 273.07681 --- --- 16-Hydroxy-10-oxohexadecanoic acid 13.229 285.20657 --- HMDB0041287 Furathiocarb 13.01 383.16348 C18650 HMDB0252533 5'-Methylthioadenosine 8.156 298.09689 C00170 HMDB0001173 SM(d18:0/18:1(11Z)) 12.196 731.60669 C00550 HMDB0012088 Fluorescein 8.292 331.06122 --- HMDB0014831 Naloxone hydrochloride 2.73 364.13098 C07252 HMDB0015314 Peucenin 11.835 259.09763 --- --- N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide 8.079 328.08731 --- --- 5-Allyloxypsoralen 10.154 241.05061 --- --- 3,6-Dimethylmangostin 8.212 437.20999 --- HMDB0036597 LPC(14:1) 11.166 466.29337 --- HMDB0010380 Betaine 1.355 118.08628 C00719 HMDB0000043 Mmv687807 6.191 382.009 --- --- Pyridoxal 2.423 168.06548 C00250 HMDB0001545 Geniposidic acid 7.742 413.08447 C11673 HMDB0034942 Oxolinic acid 10.044 284.05292 C11342 HMDB0255996 1-tetradecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine 13.428 704.52246 --- HMDB0007870 Glucurolactone 1.438 211.0015 C02670 HMDB0006355 Palmitoleic acid 13.244 253.21732 C08362 HMDB0003229 Arginine 1.289 175.11897 C00062 HMDB0000517 Shikimic acid 5.007 192.08662 C00493 HMDB0003070 PFAP-diPAP 0.783 232.9444 --- --- WAY-100635 maleate salt 8.009 270.14682 --- --- FMN 8.437 455.09732 C00061 HMDB0001520 Tetrahydroharmol 10.999 203.11844 --- HMDB0029835 Glycerophosphoinositol 3.995 333.05869 C01225 HMDB0011649 4-Methyoxybenzoyl-N-glycine 9.145 208.06152 --- --- S-lactoyl-glutathione 7.762 380.11218 --- HMDB0001066 1-[4-(2-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one 13.233 421.10999 --- --- beta-Phenylcysteine 1.74 196.04372 --- HMDB0257425 Dexpanthenol 9.054 228.12062 C05944 HMDB0004231 Meglutol 4.226 161.04552 C03761 HMDB0000355 (R)-2-Nitro-p-mentha-1,5-diene 9.05 182.1181 --- HMDB0036090 N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide 9.173 262.10492 --- --- (2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide 10.507 248.09808 --- --- 1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine 12.22 728.52002 --- HMDB0007965 2-Hydroxy-2-ethylsuccinic acid 4.469 161.045 C02488 HMDB0059758 N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide 2.496 459.13492 --- --- (2R,2'R,4a'S,6'S,7'R,8a'S)-4,6',7'-Trihydroxy-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one 11.115 424.24576 --- --- Osajin 8.253 427.1575 C10511 --- 2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 8.006 268.10397 --- HMDB0247583 N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide 4.046 333.09531 --- --- [(2R)-1,1,2,3,3-pentadeuterio-3-heptadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 12.527 746.5694 --- --- Ophthalmic acid 3.154 290.13467 C21016 HMDB0005765 4-((2Z)-3-naphthylprop-2-enoyl)phenyl 2,2-dimethylpropanoate 13.238 359.16418 --- --- Unknown (carbon number 26) 8.181 545.13 --- --- Deoxycytidine 2.726 228.09789 C00881 HMDB0000014 D-Malic acid 1.726 133.01422 C00497 HMDB0031518 6-[(3-nitro-5-phenylthiophenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4-diol 3.107 361.08633 --- --- Serine 0.841 104.03532 C00065 HMDB0000187 Tyrosine 3.418 180.06662 C00082 HMDB0000158 Mmv676048 1.882 325.08688 --- --- Marindinin 1.939 255.09912 --- HMDB0029504 LPS(17:0) 11.163 510.28372 --- --- 2-(4-Methyl-1,3-thiazol-5-yl)ethanol 8.048 144.04778 C04294 HMDB0032985 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine 12.53 730.53809 --- HMDB0008002 SM(d18:0/16:1(9Z)) 12.195 703.57538 C00550 HMDB0013464 4-[5-[[4-[5-[Acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid 11.892 478.28711 --- --- Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 12.207 746.60577 --- --- 2-Acetamido-3-hydroxypropanoic acid 1.473 146.04591 --- --- 1-Hydroxy-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 11.893 476.27701 --- HMDB0011477 [1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate 11.395 448.23291 --- --- Methionine sulfoxide 2.282 166.05328 C02989 HMDB0002005 Azaserine 1.199 191.07751 C19194 HMDB0248767 2'-Deoxyadenosine 3'-monophosphate 3.791 330.06088 --- HMDB0245534 PI(16 13.484 857.51849 --- HMDB0009789 Acetyl-L-carnitine 2.257 204.12299 --- HMDB0000201 Tegafur 7.027 201.0658 C12673 HMDB0246215 D-Leucine 3.246 130.08681 C01570 HMDB0013773 2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)- 9.506 209.08089 C05610 HMDB0258301 11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one 8.252 505.24857 --- --- LPE(P-16:0) 13.5 436.28281 --- HMDB0011152 Creatine 1.429 132.07678 C00300 HMDB0000064 Creatinine 1.419 114.06618 C00791 HMDB0000562 Threonine 0.882 118.05092 C00188 HMDB0000167 hydroxydeoxyguanosine 6.535 284.09894 --- HMDB0253263 PI 38 13.484 883.53412 --- --- Pyroglutamylisoleucine 8.706 241.11932 --- --- Polyphenylalanine 8.141 164.07172 C00079 HMDB0250791 Kainic acid 8.54 214.10738 C12819 HMDB0253757 Dodecanedioic acid 10.721 229.14452 C02678 HMDB0000623 3-[2-O-(4-Hydroxybenzoyl)-beta-D-glucopyranosyl]-2,4,4',6-tetrahydroxybenzophenone 8.12 563.09619 --- --- [3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate 6.188 427.00613 --- --- Monooctyl phthalate 12.133 277.14453 --- HMDB0254869 1-Methyladenosine 3.723 282.11969 C02494 HMDB0003331 2-Hydroxy-2-Methyl-3-Buten-1-Yl Beta-D-Glucopyranoside 2.125 287.11011 --- --- Quercetin 3,4'-diglucoside 8.82 312.06686 --- HMDB0304730 Antibiotic PF 1052 11.775 452.27713 --- --- Methionine 8.465 150.05827 C00073 HMDB0000696 7-[(2-fluorophenyl)methoxy]-4-methylchromen-2-one 0.943 283.078 --- --- Dihydroxy-Benzoic acid 6.619 192.98041 C00196 HMDB0000397 NAD 5.678 332.56183 C00003 HMDB0000902 4-Thiouridine 8.202 261.05399 --- HMDB0246588 Polyalanine 1.426 90.05498 C00041 HMDB0000161 N-Acetyl-L-glutamic acid 4.07 190.07098 C00624 HMDB0001138 tert-Butoxycarbonylasparagine 3.131 231.09862 C01410 --- Chlorpropamide 8.498 275.02621 --- HMDB0014810 (3,4-dimethoxyphenyl)-N-(???methyl)carboxamide 11.667 276.09543 --- --- 3-(2-Furanyl)-2-propenal 9.221 121.02895 --- HMDB0032918 Phenolphthalin 8.384 319.09763 C14223 --- Monomethyl phthalate 9.643 179.03502 --- HMDB0002130 Phenol 8.098 95.04918 C00146 HMDB0000228 (+)-Goniotriol 8.109 268.11792 --- --- CDP 1.227 402.01093 C00112 HMDB0001546 Dimethenamide ESA 4.116 320.06323 --- HMDB0341156 Zeatin 8.215 254.08141 C00371 HMDB0012204 N6-Acetyl-L-lysine 2.153 189.12338 C02727 HMDB0000206 7,8-Dimethoxy-benzo[d][1,2]oxazin-1-one 8.474 230.04242 --- --- Vulpinic acid 8.813 321.10406 --- --- N-(3,5-dichlorophenyl)(3,4-dimethoxyphenyl)carboxamide 1.704 359.99661 --- --- 4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]-5-amino-5-oxopentanoic acid 8.448 517.17474 --- --- 5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole 8.065 357.06949 --- --- Thyrsifloside 8.285 415.0882 --- --- Acyclovir 1.653 224.07892 C06810 HMDB0014925 (2-aminoethoxy)[(2R)-2-hydroxy-3-(tetradecanoyloxy)propoxy]phosphinic acid 11.568 426.26147 --- HMDB0011500 Unknown (carbon number 15) 8.018 310.17609 --- --- Oxytetracycline 2.201 459.14093 C06624 HMDB0014733 St041961 12.504 294.14886 --- --- 3-Hydroxyglabrol 13.244 409.20099 --- HMDB0029532 sn-glycero-3-Phosphoethanolamine 0.888 214.04805 C01233 HMDB0059660 trans-Hexadec-2-enoyl carnitine 11.031 398.32703 --- HMDB0006317 (-)-Thermopsine 5.267 267.14682 C10789 --- 9-(3-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6 ,7,9,10-octahydroacridine-1,8-dione 11.538 500.27948 --- --- N-Acetyl-D-mannosamine 6-phosphate 1.069 300.04843 C04257 HMDB0001121 3-Methylazelaic acid 9.938 201.11269 --- HMDB0059754 5,6-Dihydroxy-2-methylaminotetralin 8.007 194.11755 --- HMDB0246248 Threonate 0.911 135.02992 C01620 HMDB0000943 5-Phenyl-1,2,3,4,7,9-hexahydro-10-thia-6,9-diaza-benzo[a]azulen-8-one 8.039 297.10559 --- --- Glu-Thr 1.902 249.10808 --- HMDB0028829 (2S)-1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid 9.373 402.20239 --- --- METABOLITES_END #END