#METABOLOMICS WORKBENCH xz336_20240729_095642 DATATRACK_ID:5045 STUDY_ID:ST003362 ANALYSIS_ID:AN005505 PROJECT_ID:PR002088
VERSION 1
CREATED_ON August 1, 2024, 5:46 pm
#PROJECT
PR:PROJECT_TITLE Metabolomics analysis of Glioblastoma (GBM) cell line U251 labeled by
PR:PROJECT_TITLE 13C-glutamine after treatment with pimozide
PR:PROJECT_SUMMARY Glioblastoma (GBM) cell line U251 was treated with antipsychotic drug pimozide
PR:PROJECT_SUMMARY (3 uM) for 24 hr, and then labeled with 13C-glutamine (2 mM) for 1 hr. Cells
PR:PROJECT_SUMMARY were collected and extracted for metabolites and analyzed by LC-MS. Our data
PR:PROJECT_SUMMARY showed that pimozide treatment significantly increased 13C-labeled glutamine
PR:PROJECT_SUMMARY uptake and subsequent consumption, including anaplerosis of metabolites for
PR:PROJECT_SUMMARY tricarboxylic acid (TCA) cycle and de novo fatty acid synthesis derived from
PR:PROJECT_SUMMARY glutamine-mediated reductive carboxylation process.
PR:INSTITUTE The Ohio State University
PR:DEPARTMENT Radiation Oncology
PR:LAST_NAME Guo
PR:FIRST_NAME Deliang
PR:ADDRESS Department of Radiation Oncology, Ohio State Comprehensive Cancer Center, Arthur
PR:ADDRESS G. James Cancer Hospital and Richard J. Solove Research Institute, and College
PR:ADDRESS of Medicine at The Ohio State University, Columbus, OH 43210, USA.
PR:EMAIL deliang.guo@osumc.edu
PR:PHONE 6143663774
#STUDY
ST:STUDY_TITLE Metabolomics analysis of Glioblastoma (GBM) cell line U251 labeled by
ST:STUDY_TITLE 13C-glutamine after treatment with pimozide
ST:STUDY_SUMMARY Glioblastoma (GBM) cell line U251 was treated with antipsychotic drug pimozide
ST:STUDY_SUMMARY (3 uM) for 24 hr, and then labeled with 13C-glutamine (2 mM) for 1 hr. Cells
ST:STUDY_SUMMARY were collected and extracted for metabolites and analyzed by LC-MS. Our data
ST:STUDY_SUMMARY showed that pimozide treatment significantly increased 13C-labeled glutamine
ST:STUDY_SUMMARY uptake and subsequent consumption, including anaplerosis of metabolites for
ST:STUDY_SUMMARY tricarboxylic acid (TCA) cycle and de novo fatty acid synthesis derived from
ST:STUDY_SUMMARY glutamine-mediated reductive carboxylation process.
ST:INSTITUTE The Ohio State University
ST:LAST_NAME Guo
ST:FIRST_NAME Deliang
ST:ADDRESS Department of Radiation Oncology, Ohio State Comprehensive Cancer Center, Arthur
ST:ADDRESS G. James Cancer Hospital and Richard J. Solove Research Institute, and College
ST:ADDRESS of Medicine at The Ohio State University, Columbus, OH 43210, USA.
ST:EMAIL deliang.guo@osumc.edu
ST:PHONE 6143663774
#SUBJECT
SU:SUBJECT_TYPE Cultured cells
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
#FACTORS
#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 1 LCFA_Control_1 Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=LCFA_Control_1.mzML
SUBJECT_SAMPLE_FACTORS 2 LCFA_Control_2 Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=LCFA_Control_2.mzML
SUBJECT_SAMPLE_FACTORS 3 LCFA_Control_3 Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=LCFA_Control_3.mzML
SUBJECT_SAMPLE_FACTORS 4 LCFA_Control_4 Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=LCFA_Control_4.mzML
SUBJECT_SAMPLE_FACTORS 5 LCFA_Pimozide_1 Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=LCFA_Pimozide_1.mzML
SUBJECT_SAMPLE_FACTORS 6 LCFA_Pimozide_2 Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=LCFA_Pimozide_2.mzML
SUBJECT_SAMPLE_FACTORS 7 LCFA_Pimozide_3 Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=LCFA_Pimozide_3.mzML
SUBJECT_SAMPLE_FACTORS 8 LCFA_Pimozide_4 Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=LCFA_Pimozide_4.mzML
SUBJECT_SAMPLE_FACTORS 9 U251_Control_1_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_1_NEG.mzML
SUBJECT_SAMPLE_FACTORS 10 U251_Control_1_POS Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_1_POS.mzML
SUBJECT_SAMPLE_FACTORS 11 U251_Control_2_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_2_NEG.mzML
SUBJECT_SAMPLE_FACTORS 12 U251_Control_2_POS Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_2_POS.mzML
SUBJECT_SAMPLE_FACTORS 13 U251_Control_3_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_3_NEG.mzML
SUBJECT_SAMPLE_FACTORS 14 U251_Control_3_POS Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_3_POS.mzML
SUBJECT_SAMPLE_FACTORS 15 U251_Control_4_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_4_NEG.mzML
SUBJECT_SAMPLE_FACTORS 16 U251_Control_4_POS Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_4_POS.mzML
SUBJECT_SAMPLE_FACTORS 17 U251_Pimozide_1_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_1_NEG.mzML
SUBJECT_SAMPLE_FACTORS 18 U251_Pimozide_1_POS Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_1_POS.mzML
SUBJECT_SAMPLE_FACTORS 19 U251_Pimozide_2_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_2_NEG.mzML
SUBJECT_SAMPLE_FACTORS 20 U251_Pimozide_2_POS Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_2_POS.mzML
SUBJECT_SAMPLE_FACTORS 21 U251_Pimozide_3_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_3_NEG.mzML
SUBJECT_SAMPLE_FACTORS 22 U251_Pimozide_3_POS Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_3_POS.mzML
SUBJECT_SAMPLE_FACTORS 23 U251_Pimozide_4_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_4_NEG.mzML
SUBJECT_SAMPLE_FACTORS 24 U251_Pimozide_4_POS Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_4_POS.mzML
SUBJECT_SAMPLE_FACTORS 25 U251_UNLABELED_NEG Sample source:Human glioblastoma U251 cell line | Treatment:NA RAW_FILE_NAME=U251_UNLABELED_NEG.mzML
SUBJECT_SAMPLE_FACTORS 26 U251_UNLABELED_NEG_2 Sample source:Human glioblastoma U251 cell line | Treatment:NA RAW_FILE_NAME=U251_UNLABELED_NEG_2.mzML
SUBJECT_SAMPLE_FACTORS 27 U251_UNLABELED_POS Sample source:Human glioblastoma U251 cell line | Treatment:NA RAW_FILE_NAME=U251_UNLABELED_POS.mzML
SUBJECT_SAMPLE_FACTORS 28 U251_UNLABELED_POS_2 Sample source:Human glioblastoma U251 cell line | Treatment:NA RAW_FILE_NAME=U251_UNLABELED_POS_2.mzML
#COLLECTION
CO:COLLECTION_SUMMARY 1) For labelled Group: 3 million U251 cells were seeded in a 15-cm dish for 24
CO:COLLECTION_SUMMARY hr, then treated with/without the drug (Pimozide: 3 µM) in a fresh medium
CO:COLLECTION_SUMMARY containing 1% FBS, 5 mM glucose, 4 mM glutamine for another 24 hr. After drug
CO:COLLECTION_SUMMARY treatment, cells were deprived for 1 hr with a serum-free medium containing 5 mM
CO:COLLECTION_SUMMARY glucose, 0 mM glutamine, and 1 mM pyruvate. 2 mM 13C(U)-glutamine was added to
CO:COLLECTION_SUMMARY the media and incubated for 1 hr. The cells were washed twice with cold PBS and
CO:COLLECTION_SUMMARY quenched with cold acetonitrile and ultrapure water (4:3, v:v) for 5 min, and
CO:COLLECTION_SUMMARY metabolites were extracted for subsequent LC-MS analysis. Long chain fatty acid
CO:COLLECTION_SUMMARY Control: U251 cells without pimozide treatment. Long chain fatty acid Pimozide:
CO:COLLECTION_SUMMARY U251 cells with pimozide treatment.
CO:SAMPLE_TYPE Glioma cells
#TREATMENT
TR:TREATMENT_SUMMARY 3 million U251 cells were seeded in a 15-cm dish for 24 hr, then treated
TR:TREATMENT_SUMMARY with/without Pimozide (3 µM) in a fresh medium containing 1% FBS, 5 mM glucose,
TR:TREATMENT_SUMMARY 4 mM glutamine for another 24 hr
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY After treatment, the cells were washed twice with cold PBS and quenched with
SP:SAMPLEPREP_SUMMARY cold acetonitrile and ultrapure water (4:3, v:v) for 5 min. Metabolites were
SP:SAMPLEPREP_SUMMARY then extracted for subsequent LC-MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Parallel 2D-LC for polar profiling
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000
CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)
CH:SOLVENT_A 100% water; 0.1% formic acid
CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT 0 min, 5% B; 0 to 5 min, 5% B; 5 to 6.1 min, 5 to 15% B; 6.1 to 10 min, 15 to
CH:FLOW_GRADIENT 60% B; 10 to 12 min, 60% B; 12 to 14 min, 60% to 100% B; 14 to 27.0 min, 100% to
CH:FLOW_GRADIENT 100% B; 27.0 to 27.1 min, 5% B
CH:FLOW_RATE 0.4 mL/min
CH:COLUMN_TEMPERATURE 40
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS FullMS data was collected under both positive and negative mode. XCMS software
MS:MS_COMMENTS was used for spectrum deconvolution and MetSign software for metabolite
MS:MS_COMMENTS identification, cross-sample peak list alignment, normalization, and statistical
MS:MS_COMMENTS analysis.To identify metabolites, 2DLC-MS/MS data was first matched to our
MS:MS_COMMENTS in-house database that contains parent ion m/z, MS/MS spectra, and retention
MS:MS_COMMENTS time of authentic standards. Threshold for spectral similarity was set ≥ 0.4,
MS:MS_COMMENTS while thresholds of retention time difference and m/z variation window were
MS:MS_COMMENTS respectively set ≤ 0.15 min and ≤ 5 ppm. 2DLC-MS/MS data without a match
MS:MS_COMMENTS with the metabolites in the in-house database were further analyzed using
MS:MS_COMMENTS Compound Discoverer software (v 2.0, Thermo Fisher Scientific, Germany), where
MS:MS_COMMENTS MS/MS spectra similarity score threshold was set ≥ 40 with a maximum score of
MS:MS_COMMENTS 100.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Counts
MS_METABOLITE_DATA_START
Samples U251_Control_1_NEG U251_Control_2_NEG U251_Control_3_NEG U251_Control_4_NEG U251_Pimozide_1_NEG U251_Pimozide_2_NEG U251_Pimozide_3_NEG U251_Pimozide_4_NEG
Factors Sample source:Human glioblastoma U251 cell line | Treatment:Control Sample source:Human glioblastoma U251 cell line | Treatment:Control Sample source:Human glioblastoma U251 cell line | Treatment:Control Sample source:Human glioblastoma U251 cell line | Treatment:Control Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide
Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate(None) 1350978.961 2168135.215 3778368.221 3643760.529 4967229.846 3172126.723 5199462.773 3350363.038
Orotidine(None) 10286156.11 5087207.056 5133400.065 5807816.645 5282274.649 6472182.284 9354504.879 11849003.13
Orotidine(13C_4) 1506515.342 1137168.04 744951.4405 764921.1032 1184757.16 1067622.601 1099629.465 1309304.029
L-Tyrosine methyl ester(None) 2000620.502 741919.9678 2563958.337 1779710.03 714925.0521 847610.1661 2858270.004 2421536.108
Methyl tyrosinate(None) 72965696.63 70635074.89 53928043.34 56064518.4 73627604.42 73145114.07 53792938.11 57848954.66
Guanosine 5'-diphosphate (GDP)*,*GDP(None) 5827891.43 6132360.595 4822651.223 16013172.67 19480874.36 6612793.91 8804943.338 10345236.92
5-ATP*,*ATP(None) 234102722 356714761.9 273780930.6 369996073.1 368444716.5 355753567.8 529396292.1 581611974.8
5-ATP*,*ATP(13C_1) 0 0 261841.1817 0 0 0 0 11882653.24
5-ATP*,*ATP(13C_5) 0 1340776.585 0 1474380.043 1062724.568 1030621.005 779425.9631 1933721.481
5-ATP*,*ATP(13C_6) 0 29589.93639 0 171502.1727 0 0 0 41480.52889
(5Z)-5-Decenedioic acid*,*cis-4-Decenedioic acid*,*Decenedioic acid(None) 0 152519.7914 947480.8627 401659.4437 715175.0499 662028.3496 0 628679.6646
Decenedioic acid(None) 2322496.46 1782477.511 1064354.451 738514.076 1657250.124 2022070.606 1125635.511 2090102.808
Decenedioic acid(13C_1) 12587.59465 0 129271.8539 0 0 0 17026.90411 0
(5Z)-5-Decenedioic acid*,*cis-4-Decenedioic acid*,*Decenedioic acid(13C_1) 57286.89275 30030.60508 0 13173.61737 0 0 33940.26965 0
gamma-Glu-gln(None) 591547.6856 0 313881.2217 565335.1188 1058193.235 762167.8597 0 629103.445
gamma-Glu-gln(13C_10) 700125.3197 836478.3114 720515.3574 531591.1114 953081.4553 2246274.923 1633988.573 1429075.423
gamma-Glu-gln(13C_5) 648728.6071 941546.4497 978459.6474 611284.9382 807538.2224 1510813.558 1161309.109 852928.4371
L-Glutathione (reduced)*,*Glutathione(None) 690381607.1 696245043.1 611457460.8 469813211 399308458.4 560550411 546441924.3 597904104.6
L-Glutathione (reduced)*,*Glutathione(13C_3) 0 0 0 5367078.875 8551612.512 12174422.12 14927934.8 15911392.19
L-Glutathione (reduced)*,*Glutathione(13C_4) 4887580.321 4065323.205 4558771.149 3757000.719 8164144.401 6709750.236 11152919.4 11524770.28
L-Glutathione (reduced)*,*Glutathione(13C_5) 99111406.16 168520362.6 141816017.3 132872632.1 282193548.5 342845992.1 382119005.4 404927570.7
3-Methylazelaic acid(None) 7303985.915 5471874.394 4089321 4701946.844 3842343.536 5950463.018 4648562.237 4147817.815
3-Methylazelaic acid(13C_1) 0 20251.6164 0 0 0 0 153107.2525 139331.6127
2-hydroxysebacic acid*,*3-Hydroxysebacic acid(None) 238910.7187 741812.8223 406940.7181 320121.1995 310471.9245 995598.2773 1170108.414 487102.492
1-BOC-4-Mercaptopiperidine(None) 435217.6999 329416.1433 655004.175 300668.7236 375104.7778 682795.9373 830943.9881 708492.0224
Capryloylglycine(None) 996506.9919 910481.649 1428859.797 846579.1404 927213.1906 1518483.654 1419828.113 1950776.931
Capryloylglycine(13C_1) 39400.77003 0 0 0 0 19360.74645 0 74030.14636
1-Benzothiophen-3-ylacetonitrile(None) 42646611.63 44784620.73 41759559.85 48476494.47 54891390.91 57468490.99 52559683.6 54503422.06
1-Benzothiophen-3-ylacetonitrile(13C_1) 1897578.299 2144490.702 1746862.821 1879395.651 2650541.924 2856687.928 2546758.766 2618436.097
2-[(Carboxymethoxy)carbonyl]benzoic acid(None) 404894.4645 456112.8819 394753.3496 492740.7644 757841.9789 542744.7012 365088.1532 484128.3594
2-[(Carboxymethoxy)carbonyl]benzoic acid(13C_1) 0 0 0 0 0 4522.997495 0 10376.93388
indole-3-lactic acid(None) 269168.4245 147301.7163 130417.7089 125224.6104 136638.1736 162470.0581 233243.4181 251219.6142
5-Hydroxy-DL-tryptophan(None) 8075724.623 7044561.579 3465456.259 8066412.475 10434300.69 8435902.615 7182794.198 8353434.124
5-Hydroxy-DL-tryptophan(13C_1) 0 0 61576.15772 0 0 0 0 0
5-(3,4-Dihydroxybenzyl)dihydro-2(3H)-furanone(None) 446092.0794 211634.2637 222974.4325 335389.0569 495824.1012 1031092.063 212877.8775 632953.9694
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid(None) 673879.6773 0 523567.4791 1075184.258 755788.9767 1223515.947 873226.2758 0
5-(3,4-Dihydroxybenzyl)dihydro-2(3H)-furanone(13C_1) 23992.26167 0 0 308.5884913 14017.61081 0 0 9982.19885
2-Hydroxyfelbamate*,*4-Tert-butyl-2,6-dinitroanisole(None) 919794.0714 1597664.41 854015.1145 900676.803 1211209.133 1707384.206 1505208.564 1058345.212
4-Tert-butyl-2,6-dinitroanisole(None) 111799420.2 98830687.12 66262042.69 68076582.12 114739710 119172880.1 76603771.84 62337503.43
2-Hydroxyfelbamate*,*4-Tert-butyl-2,6-dinitroanisole(13C_1) 0 0 15320.60479 6452.41307 0 0 0 0
Butylparaben(None) 7229974.817 4693478.876 5408251.242 5714471.278 4903284.5 4874383.261 5859839.817 4569600.315
Anhalamine*,*5-Methyl-4-(1-pyrrolidinylmethyl)-2-furoic acid(None) 25667018.02 17147625.87 16074775.37 19466457.51 17159662.35 26258238.29 14486405.74 14783976.96
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-hydroxyphenyl)-3,4-pyrrolidinediol(None) 967454.8542 570497.3485 567677.7746 621487.2775 977885.4331 1008141.413 788202.7817 589397.5179
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-hydroxyphenyl)-3,4-pyrrolidinediol(13C_1) 0 0 16038.24157 0 37221.35906 0 17675.91846 0
2-Amino-N'-(2,4-dinitrophenyl)-5-hydroxypentanehydrazide(None) 7506418.784 8142150.794 12408856.57 10749384.6 9900956.873 11024076.82 18873568.58 13146803.76
N-Acetyl-1-aspartylglutamic acid(None) 0 7059500.245 2435219.903 9689562.251 11697388.15 7220870.27 8049093.701 29836685.77
N-Acetylneuraminic acid(None) 15655910.47 26863901.78 19172130.23 22047660.9 32075475.11 35437069.33 50670546.51 53335241.02
N-Acetylneuraminic acid(13C_1) 0 191365.2087 0 0 0 0 0 0
Di-tert-butyl malonate(None) 0 0 0 0 0 0 137654.2034 0
Dimethyl 2-hydroxy-7-methyloctanedioate(None) 632021.1058 455058.2606 538081.9858 571498.351 638897.4819 798967.3804 571051.7308 742970.4688
Dimethyl 2-hydroxy-7-methyloctanedioate(13C_1) 0 0 3634.622541 0 0 24637.29221 15869.898 0
10-(Methylsulfonyl)decanenitrile(None) 581611.7279 333407.291 635353.385 243671.0113 244033.6329 882528.6498 759537.6941 1004203.834
TIQ-A(None) 8549531.306 7933035.585 7954192.535 8777734.133 4636555.639 5100603.912 5288669.012 5699892.005
TIQ-A(13C_2) 929477.989 815083.3924 796357.5244 955600.274 414371.906 540290.283 627558.579 587457.6808
TIQ-A(13C_3) 466524.923 675345.5064 489879.9893 743548.9655 1207447.089 1292811.128 1072231.763 1103550.166
TIQ-A(13C_4) 4669394.774 4641130.728 4214111.04 5197449.854 3508827.718 3931799.225 4423709.824 4383739.513
2,2'-Bipyridine-4,4'-dicarboxamide(None) 221756.7322 220863.4846 292591.1394 311939.9814 272568.0309 287120.7307 306938.0754 333807.7303
(2Z)-3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxyacrylic acid*,*3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-oxiranecarboxylic acid(None) 116897.9971 125871.8956 126003.4031 125292.9033 134707.2945 175155.9283 160347.6041 196510.8704
3-(3,4-Dihydroxyphenyl)-N-(3-oxopropyl)propanamide(None) 831430.2605 788297.1925 892718.2425 582090.05 579799.4968 728709.8236 1302127.127 898136.6318
3-(3,4-Dihydroxyphenyl)-N-(3-oxopropyl)propanamide(13C_1) 53469.07222 0 0 0 0 12773.61702 5010.838439 11.71069257
4-(4-Ethylphenyl)butanoic acid(None) 3232471.478 2231675.148 2363310.844 2601152.156 2217555.711 2116950.005 2128580.01 2281321.459
4-(4-Ethylphenyl)butanoic acid(13C_1) 0 97552.1976 33955.11033 121853.0598 148101.4141 109067.6794 14122.43675 136006.3353
CMPF*,*Isoamyl Gallate(None) 1046540.396 1223886.356 570269.0071 1287759.852 1094852.492 1016484.566 589458.555 923659.16
(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid(None) 908665.5035 599691.6361 657102.0467 679117.813 531215.4824 592582.1536 626917.2193 601421.9369
CMPF*,*Isoamyl Gallate(13C_1) 0 0 12740.28616 0 0 0 27955.76422 0
(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid(13C_1) 0 2331.579459 0 0 0 33080.82722 5107.29197 23904.00172
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid(None) 618488.289 666676.0248 396896.9351 613210.949 710210.352 618399.1656 733872.8232 914042.0719
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid(None) 310266.2946 172892.7906 335015.8747 232463.4528 189736.7809 958667.9466 524227.9049 273727.187
Diisopropyl 3-hydroxy-1,1-cyclobutanedicarboxylate(None) 819744.2054 438331.249 568640.5589 431202.2579 440842.6125 746346.6386 623098.3237 604935.5317
Diisopropyl 3-hydroxy-1,1-cyclobutanedicarboxylate(13C_1) 0 0 13307.98928 0 15279.40554 0 4699.150229 0
H-HIS-ARG-OH(None) 1369574.436 948629.2647 2093304.411 517353.0173 732997.2667 2402000.322 3209346.133 3400144.924
H-HIS-ARG-OH(13C_1) 0 3520.240113 86361.08269 1311.695156 38286.25421 25586.02361 0 0
5,8,12-Trihydroxy-2-oxododecanoic acid(None) 470216.4397 419717.3937 544533.882 543222.5757 395140.6729 515344.1079 635886.8343 638603.2604
S-3-oxodecanoyl cysteamine(None) 2281701.363 3276522.874 4624439.237 1344655.226 2539635.4 4850561.457 8370251.039 3610234.422
S-3-oxodecanoyl cysteamine(13C_1) 37687.15714 71510.26866 0 7136.190311 223222.6655 345437.733 539732.253 41974.0587
Benzoresorcinol(None) 630289.2129 887940.1065 918518.5324 992008.6275 737272.8394 545876.0672 844592.9703 822718.0447
4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone(None) 424369.9789 248870.9322 324650.5763 236254.8113 341223.2652 407614.3132 268056.6189 353264.9211
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]acetic acid*,*Dimethyl (5R,6R)-1-oxo-2,3,4,5,6,7-hexahydro-1H-indene-5,6-dicarboxylate*,*Eugenone*,*Methyl 4-(2,5-dimethoxyphenyl)-4-oxobutanoate(None) 6689228.634 7645258.211 5560166.21 4460706.143 5694613.17 8447862.214 5557343.27 6299265.329
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]acetic acid*,*Dimethyl (5R,6R)-1-oxo-2,3,4,5,6,7-hexahydro-1H-indene-5,6-dicarboxylate*,*Eugenone*,*Methyl 4-(2,5-dimethoxyphenyl)-4-oxobutanoate(13C_1) 0 210832.683 250369.7941 338610.0898 131717.7284 363419.6917 140228.9214 92407.09676
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]acetic acid*,*Dimethyl (5R,6R)-1-oxo-2,3,4,5,6,7-hexahydro-1H-indene-5,6-dicarboxylate*,*Eugenone*,*Methyl 4-(2,5-dimethoxyphenyl)-4-oxobutanoate(13C_2) 102062.5402 0 48610.32978 0 0 52348.07638 71910.9111 67623.63223
Diethyl (2-oxocyclohexyl)malonate(None) 328775.8595 149629.5702 152902.7716 170295.1952 251212.466 516597.894 154278.816 393463.6182
Brassylic acid(None) 1168591.492 1415998.53 1541307.901 842417.0554 1007503.611 2349498.519 2046036.373 2027934.035
Brassylic acid(13C_1) 0 11558.3006 67910.82501 16425.48002 1454.930052 0 94684.5173 9761.840603
N-(Adamantan-1-ylcarbonyl)alanine(None) 6708781.831 4633196.754 5399515.443 5267065.892 4761606.263 5630938.506 4155201.198 4822987.983
N-(Adamantan-1-ylcarbonyl)alanine(13C_1) 0 0 370941.369 0 0 152765.2308 67634.10594 180901.7846
Ethylene dodecanedioate(None) 0 0 27050.82295 0 0 0 12209.71475 26290.08094
1-Isopropyl-4-methyl-7,12-dithiaspiro[5.6]dodecane(None) 0 1007006.299 1075977.661 0 0 902419.9868 1295192.424 1572880.333
Myristyl sulfate(None) 91007.65927 59868.99356 193966.7122 45892.58103 259361.6596 364276.8274 94505.45026 57159.3958
[1-(3,5-Dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid(None) 464661.1565 244065.9493 284065.7649 268028.6052 412251.4982 449715.6517 267740.0058 238920.8375
udp-glucuronic acid*,*Uridine 5’-diphosphate-D-glucuronate(None) 11389379.61 12681531.98 13310609.08 12610732.98 15751610.4 14100843.35 12728471.85 22699495.17
udp-glucuronic acid*,*Uridine 5’-diphosphate-D-glucuronate(13C_1) 0 0 0 27944.02454 0 0 0 306031.4629
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(None) 12455795.13 14003548.05 12415381.31 10851586.81 16703245.25 17953181.67 18193932.09 19071112.35
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_1) 181825.655 75752.60389 0 38518.68537 0 0 0 0
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_2) 0 0 0 0 27453.53719 0 40358.87138 9752.748108
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_3) 24972.53394 188154.2982 174265.6818 168176.5776 676772.3859 470868.5058 695012.443 594657.7828
Methyl N,S-dihexanoylcysteinate(None) 515477.2463 1384463.899 1038286.665 537706.4798 393968.0495 1679853.973 540244.3686 372063.5013
Methyl N,S-dihexanoylcysteinate(13C_1) 51795.27586 94885.62238 108987.1576 74687.50465 13318.61412 120381.0808 20097.77861 10770.01345
Ethyl myristate(None) 72516.65679 64492.86948 63334.59759 32400.54514 80471.83512 71586.28006 48545.88926 73054.58103
16-Hydroxyhexadecanoic acid(None) 52955.6643 84158.93821 250168.6361 325069.7796 76332.1926 0 145488.485 441408.4346
UDP-GALC NAC(None) 15620072.06 17422379.69 6995760.021 17917954.95 18502206.49 19921285.65 21813302.21 19864152.26
UDP-GALC NAC(13C_2) 57839.28785 239346.2886 551420.0888 0 574048.4189 202794.5627 595575.7908 513539.9491
UDP-GALC NAC(13C_3) 67266.51409 233830.862 154773.1577 302396.42 412618.4652 503002.9767 555940.5792 426052.5273
5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone(None) 1496806.003 995645.761 940605.7566 887692.8409 1721625.567 1488667.298 1274836.912 1694824.41
5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone(13C_1) 0 0 18427.4419 0 10678.97952 86716.88486 0 12617.35045
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-indol-4-yl)cysteinylglycine(None) 381685.3568 1608713.818 930093.1937 216642.1803 349877.6264 850892.3611 568261.5945 554374.4171
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-indol-4-yl)cysteinylglycine(13C_1) 0 0 59057.3181 0 20421.10438 2117.254085 0 30354.91646
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-indol-4-yl)cysteinylglycine(13C_5) 83844.18667 362538.3781 227740.7876 57236.67909 250248.9403 561924.7891 160389.4844 393571.5909
4-(4-Dodecanyl)benzenesulfonic acid(None) 235410.2561 40019.47157 315492.0929 111807.351 383216.7326 507786.8761 544098.7525 216518.3561
(+/-)9-HpODE(None) 0 0 0 20581.15272 0 25123.56047 19700.43771 10103.17959
(+/-)12(13)-DiHOME*,*(+/-)9,10-dihydroxy-12Z-octadecenoic acid(None) 60093.0683 23187.35564 92786.3028 14834.61051 96670.6048 94731.13182 18626.18403 39152.43731
3-Hydroxy-5,7,8-trimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one*,*Frangulin B(None) 500751.1653 326231.7683 478538.1469 190332.6216 288630.8393 606144.4388 676608.5574 825668.2765
3-Hydroxy-5,7,8-trimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one*,*Frangulin B(13C_1) 0 18974.23936 7279.192133 0 0 0 1720.833049 0
L-Glutathione oxidized(None) 6174848.288 5397426.076 3866135.718 11853993.71 6466724.73 4037466.007 2555816.971 3286347.292
L-Glutathione oxidized(13C_1) 0 66108.14209 0 0 0 0 83608.19781 0
L-Glutathione oxidized(13C_10) 265489.1471 333605.4658 213033.1139 964737.136 3212854.034 1504619.98 1373154.309 1478713.183
L-Glutathione oxidized(13C_11) 0 0 0 0 11309.28315 0 0 0
L-Glutathione oxidized(13C_3) 0 0 0 0 243125.3324 61549.01393 47551.81416 81035.59205
L-Glutathione oxidized(13C_4) 0 39509.17955 12423.61383 257971.5173 158553.3202 146733.6479 115011.3504 144782.9218
L-Glutathione oxidized(13C_5) 2213144.554 2712739.789 1858545.297 6475128.645 9194398.883 4869772.199 3989468.429 4680111.863
L-Glutathione oxidized(13C_9) 0 0 0 0 209770.0513 0 55378.76419 52117.57945
Dibutyl dodecanedioate(None) 39451.99498 158697.7816 114690.6358 88829.04323 132962.0601 130992.8325 131317.8559 152636.3997
beta-NAD*,*Nicotinamide adenine dinucleotide (NAD)(None) 1559022.249 1941882.538 1808561.694 2108885.654 2376566.297 2147468.272 2068043.52 2123290.045
beta-NAD*,*Nicotinamide adenine dinucleotide (NAD)(13C_1) 0 0 0 0 0 286865.609 0 0
NADH(None) 461988.452 201731.1552 0 323016.7698 0 309286.6195 125324.9835 0
Trifluoroacetic acid(None) 6679055470 5904750326 3741655910 2320281442 6237495209 6835067813 490977753.7 7139776655
Trifluoroacetic acid(13C_1) 0 0 29004981.99 97861595.86 10056590.53 0 479160.6719 0
Mesyl anhydride(None) 2283848.013 3232669.133 2448161.199 2951325.856 3025688.17 2638336.572 2680982.028 2556507.048
Taurine(None) 30208483.75 25706653.82 24471415.78 23109217.61 33656368.16 26968007.81 32186045.32 31293073.17
Taurine(13C_1) 0 300492.7771 0 316463.0172 63130.33312 382638.9201 0 0
Pyruvate(None) 4652829.427 8949238.591 4691644.311 10075374.86 11629623.66 8917813.433 4875763.741 7325946.588
Pyruvate(13C_2) 0 0 0 0 42396.53981 0 18593.21618 0
Pyruvate(13C_3) 265835.5605 320860.6327 224974.3036 343283.4492 304245.1806 437010.7662 518648.0469 665645.6027
Malonic acid(None) 4145799.229 5240468.81 3509645.486 3738158.226 5070149.155 2784615.291 4136988.294 3819850.307
phosphoenolpyruvate (PEP)(None) 2715749.196 3786756.569 5209996.912 7038167.29 2415562.094 5687277.874 4257949.193 3268922.858
Lactate(None) 339653247.4 342912231.6 200605212.1 315744148.9 465103759.3 481284292.1 479452283.5 515874919
Lactate(13C_1) 0 0 2512776.446 1103532.773 0 0 0 0
Lactate(13C_3) 322408.0727 1124122.097 242038.0447 563645.6576 358860.6625 868364.9711 467343.1167 1287322.184
DL-Glyceric acid(None) 2368910.052 1745534.605 723687.9286 2074366.867 4333396.878 2136579.062 1115234.833 1340526.049
[(Methylsulfonyl)oxy]acetic acid(None) 2862678.844 3277848.209 1927116.61 3293453.52 1901961.494 1605889.803 2204132.541 2889735.475
β-Alanine*,*Alanine(None) 1712735.971 1756699.859 1338559.022 2116140.348 924767.5172 1026872.837 1275989.061 1424765.481
β-Alanine*,*Alanine(13C_1) 20202.5757 9369.239973 25281.13693 0 0 0 0 0
β-Alanine*,*Alanine(13C_2) 0 0 97276.67847 172540.4172 0 162371.9768 136311.5162 149170.2352
β-Alanine*,*Alanine(13C_3) 1240694.586 1357822.851 1283245.869 1668357.333 1087095.924 1240383.84 1376665.549 1224817.358
glycerol 1,2-cyclic phosphate(None) 11313630.23 11490836.95 9214338.381 11880934.56 17972597.74 16032700.9 18931293.76 13540733.28
glycerol 1,2-cyclic phosphate(13C_1) 0 0 0 0 0 13775.1705 0 191010.2818
D-Glyceraldehyde3-Phosphate(GADP)(None) 361808.3703 499974.6238 481072.01 538788.2078 861416.2755 787094.9474 815383.9553 0
Dihydroxyacetone Phosphate (DHAP)*,*DL-Glyceraldehyde 3-phosphate(None) 11503182.78 10440592.64 3693570.524 3415937.617 16345705.11 15008368.02 15405155.04 12066760.72
3-phosphoglycerate (3PG)(None) 11183636.62 14338903.44 0 5319543.629 0 14425456.22 22120817.9 16928801.57
2-Phosphoglycerate (2PG)(None) 13874410.22 12303666.85 41216431.31 19402640.96 33818951.2 11674155.89 21873562.02 13808692.83
3-phosphoglycerate (3PG)(13C_1) 0 18411.79766 308670.7497 0 373819.5886 60963.10693 0 3173.484535
3-phosphoglycerate (3PG)(13C_3) 0 0 0 0 0 6261.639653 0 0
2-Phosphoglycerate (2PG)(13C_3) 0 53457.50611 0 30355.46929 23822.0257 0 0 0
DL-alpha-Glycerol phosphate(None) 2583655.57 2627856.275 5845784.437 2867705.152 3785645.515 4164059.784 10004591.51 4556649.158
O-{Hydroxy[(2R)-2-(icosanoyloxy)-3-(pentadecanoyloxy)propoxy]phosphoryl}-L-serine(None) 0 95580.2387 408447.4849 132658.3251 0 218540.1757 169702.9456 345101.7276
O-{[(2R)-2-(Docosanoyloxy)-3-(pentadecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine(None) 281155.576 490159.7667 849603.9645 317506.0496 0 515959.6754 518165.5164 765962.7306
Phosphocreatine(None) 38525016.57 41930613.34 40656412.58 46070274.89 61617350.81 51536787.44 51512906.68 58094147.37
Phosphocreatine(13C_1) 1500874.248 1753029.707 1624739.468 1784325.141 2493162.022 2000102.4 2110005.265 1977618.725
Phosphocreatine(13C_3) 0 0 155375.6423 97526.26698 0 0 0 0
P-DMEA(None) 0 0 5306615.665 0 0 4620747.334 0 4647218.238
3,6-Dibromopyridazine(None) 864302.8264 1054026.504 1091211.362 1153747.669 1361809.68 855056.4263 979940.6952 841233.7546
2-Aminothiazole-4-carboxylic acid(None) 743056.0127 217054.4473 345089.3067 335398.2473 252454.6091 431509.4813 236309.1464 408844.5153
Maleic acid(None) 18690224.36 12124373.18 15519364.77 17474230.42 16218125.29 9654023.257 14458387.07 16259918.92
Fumaric acid(None) 29730178.12 23671684.23 27161598.04 28874434.14 26953534.41 22617216.21 24764436.7 28091847.7
Maleic acid(13C_1) 0 302667.0674 0 505.0296893 0 88504.90831 200774.5595 269142.6866
Fumaric acid(13C_1) 303724.378 380959.2047 579752.9917 253107.3031 313416.9269 373354.4584 314725.7589 515825.4416
Fumaric acid(13C_2) 3385780.468 2663704.597 2428410.67 2185439.207 2796623.512 2421353.713 3134663.29 2725228.718
Maleic acid(13C_2) 1540631.149 750961.7542 1150789.331 1090376.794 1156890.081 951480.1012 1780129.853 1793179.438
Fumaric acid(13C_3) 2831248.741 3033985.947 2863587.573 4267589.018 9808369.508 7543647.431 7194247.977 8103614.145
Maleic acid(13C_3) 1359250.587 1626149.474 1232117.242 2048352.705 4899141.499 3191391.545 3682494.857 3088408.411
Fumaric acid(13C_4) 19794855.24 17378904.45 19088144.12 25926051.99 29071072.27 25272557.02 29932483.5 30645074.31
Maleic acid(13C_4) 10245295.31 9482889.059 5477826.246 4365712.064 11198011.85 9793258.788 15449292.99 16248452.33
Biacetyl(None) 1379359.813 865839.4019 661788.8041 915263.3766 962646.837 961382.4421 736611.7984 1301829.345
Biacetyl(13C_1) 51667.75406 40628.05152 19256.78227 6279.75587 0 0 29416.85365 29445.36455
Biacetyl(13C_2) 0 94373.94193 46712.18847 92453.56072 107143.5596 124943.7398 120729.7832 195681.5098
Biacetyl(13C_3) 949840.9994 807676.8234 522850.9072 680981.0189 899534.1079 794420.9126 1024806.248 1403158.672
2-Ketobutyric acid(None) 3379048.276 3957706.749 2043427.934 3061685.291 4032950.616 2845373.97 2728757.337 4416860.498
2-Ketobutyric acid(13C_1) 0 0 0 0 0 0 0 7683.357343
2-Ketobutyric acid(13C_2) 48842.98282 0 0 87625.90484 133207.5928 63325.55794 89394.38551 140233.115
2-Ketobutyric acid(13C_4) 3520283.253 4816674.182 2237406.13 4040672.427 8401917.384 6321595.833 5936034.264 9453981.925
Succinate(None) 29729596.97 26101390.37 17962552.14 21539626.71 16410956.1 14256551.22 19499949.24 20209809.1
Succinate(13C_1) 269675.4074 112461.3802 92216.90138 177227.8375 156363.4976 113200.6985 111207.7051 0
Succinate(13C_2) 1777808.447 1172229.527 921330.5831 1312730.362 1027585.802 1045189.979 1346021.47 1358144.866
Succinate(13C_3) 266048.9904 250241.5589 173013.8034 239927.445 367931.9068 323138.8516 360010.3744 358633.1865
Succinate(13C_4) 9524084.932 9011262.195 6692648.953 9413742.806 13203905.57 11530686.82 13140235.71 13055823.25
Malate(None) 614074806.9 487577354.9 591766483.3 613481157.2 541414096.4 450219145.6 489422433.8 582098704.7
Malate(13C_1) 11705372.39 5935488.148 0 0 3359395.375 5062052.39 11915448.96 7672224.707
Malate(13C_2) 70957012.83 46949116.27 42948781.39 47073842.23 50549072.34 48058243.81 71120156.85 66005051.57
Malate(13C_3) 50830005.29 56881315.26 60315719.19 83871657.81 177128054.3 137627670.4 131402594.5 152459550.1
Malate(13C_4) 372969312.1 347081394 392942469.9 477816079.7 519206539.5 453822722 606160246.5 556700478.9
Timonacic(None) 2094736.122 3158493 2572788.374 3282931.223 3390715.952 4180591.906 4436833.654 4633960.278
Aspartic acid(None) 46506657.85 49025328.63 49711422.02 55983496.96 27199927 30563056.99 29837180.12 32486324.48
Aspartic acid(13C_1) 651449.7663 323036.8303 412450.6001 370541.1646 180410.0919 204638.3391 119942.7427 210950.2775
Aspartic acid(13C_2) 5130200.886 4411655.734 4592571.095 5678636.165 2283799.112 2930056.864 3604725.424 3239340.51
Aspartic acid(13C_3) 3414784.191 4593945.042 3897800.872 5625726.743 7082067.844 7248015.969 6526809.646 6607320.539
Aspartic acid(13C_4) 26356822.37 28716043.38 26496743.42 34438594.57 21555784.24 24956208.84 27937147.03 25274452.9
(R)-2-Hydroxybutyric acid*,*3-Hydroxybutyric acid(None) 333462.6589 740190.6938 671370.9073 0 715217.1834 0 795410.8785 2529572.494
L-Threonic acid(None) 39312875.07 51551709.07 41423037.97 30460300.51 66747190.92 74421748.87 80095633.08 61799610.85
L-Threonic acid(13C_1) 1110954.891 0 0 423236.3816 0 0 0 0
Methyl [(methylsulfonyl)oxy]acetate(None) 338940.9282 430115.2276 245609.6392 250946.7085 186234.7179 230155.6272 180679.6278 0
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyric acid(None) 8397291.491 9426410.363 8455991.063 9387226.936 6917052.976 5748983.253 7327348.869 7424936.423
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyric acid(13C_2) 83969.27577 119084.1444 0 146916.0522 131940.8009 0 181951.4849 0
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyric acid(13C_3) 1337965.694 1391003.98 0 1462554.879 1136633.739 1398053.286 1512544.216 1378517.237
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyric acid(13C_4) 8845144.627 11644917.1 9786206.745 12334524.16 13434706.85 15162783.39 15654115.29 14666001.67
Threonine(None) 31821086.62 31613969.19 30146248.73 31303328.09 34477806.01 36373878.83 35210536.23 30651488.77
Erythrose, 4-phosphate(None) 96877.061 112942.2204 0 114993.9032 0 119100.2334 0 0
Valine(None) 9417883.526 8587610.687 7760665.182 9399594.847 9981578.476 10689875.8 10710111.73 12682947.11
Glycerylphosphorylethanolamine(None) 5748510.565 5442750.524 4061800.784 4914393.181 8147767.523 9109589.697 8264462.076 8235918.452
2,4-Dichloro-5-pyrimidinecarbonitrile(None) 6987075.575 0 12433300.19 13433132.26 3443806.845 3350439.735 3972705.307 3051196.709
Orotic acid(None) 3104092.714 4514511.594 4526020.652 3107933.775 4960980.215 4228458.147 7644285.534 9889698.633
Orotic acid(13C_1) 0 0 0 115779.8774 0 0 0 0
Orotic acid(13C_2) 0 0 0 0 0 164999.216 307397.6181 331992.3371
Orotic acid(13C_3) 445422.8519 790678.1049 714196.6216 501046.0419 1103907.172 885533.0973 1560617.588 1853628.894
Orotic acid(13C_4) 1894038.863 2571428.994 2757712.83 1821300.593 3512463.878 2686425.167 6225803.023 6242688.945
Xanthine(None) 0 0 0 44742.23676 61697.01711 87122.21361 65934.53606 79872.21732
Itaconic acid(None) 6072005.096 6355713.732 3996089.48 5032728.69 5347833.635 5742500.49 3640247.943 5027826.211
Itaconic acid(13C_1) 297134.621 230568.1989 180958.3675 88628.26324 0 0 219778.7917 204631.2071
Itaconic acid(13C_2) 518644.2024 439694.0141 372974.1447 411949.8873 284479.348 457319.1372 539447.5854 581771.5299
Itaconic acid(13C_3) 813081.8971 653718.772 474547.5008 624474.0556 1323135.935 1205398.254 790748.2236 1170165.224
Itaconic acid(13C_4) 3088957.022 3480328.173 2375536.345 3075280.044 4520119.173 4789057.351 4112549.94 6006171.322
alpha-Ketoglutarate(None) 3187297.874 4086255.655 2609119.734 6245163.241 3209511.435 2563632.652 1419522.799 3293615.501
alpha-ketoglutarate(None) 15662099.18 15970114.03 9037297.373 14365367.92 17205025.41 12805302.34 12475774.1 20738028.13
alpha-ketoglutarate(13C_1) 161875.8134 88264.44805 15317.23332 136341.7344 27887.35827 64656.81802 179837.4043 273580.4891
alpha-ketoglutarate(13C_2) 217037.6491 232224.436 127164.2037 298404.7077 519778.3642 345931.8456 321523.6444 611213.3407
alpha-Ketoglutarate(13C_3) 240730.1574 366325.5834 241946.5854 796039.0875 205821.6166 0 0 444357.6863
alpha-ketoglutarate(13C_3) 2281004.299 2457892.323 1075416.707 2054448.685 3046528.944 2313075.203 2501685.487 3720169.109
alpha-ketoglutarate(13C_4) 496616.8013 625079.909 222607.6194 576591.6024 1264302.229 943153.403 852526.3027 1364993.439
alpha-Ketoglutarate(13C_4) 0 28223.30584 7314.583603 144886.2299 10540.40838 0 0 0
alpha-ketoglutarate(13C_5) 17661267.16 20728921.66 9318168.286 19579699.58 41570473.78 30747753.61 28970355.72 46381947.28
alpha-Ketoglutarate(13C_5) 6511893.02 6763379.545 3246638.349 9572471.977 11206864.85 6626297.216 6045090.711 7560310.143
4-Oxoproline(None) 67677092.31 67080932.91 36633914.05 64765589.27 49275986.15 46612913.88 22710931.48 61818305.59
L-Pyroglutamic acid(None) 15201671.28 12621945.4 15042860.37 15272972.5 13229714.54 18008553.8 18368737.72 20249816.3
4-Oxoproline(13C_1) 156733.0014 0 1439670.39 396073.1616 0 0 68723.79838 0
L-Pyroglutamic acid(13C_1) 6941.716934 85040.48814 0 0 140486.2298 65845.90351 0 259262.0496
4-Oxoproline(13C_2) 273509.0937 270797.2567 220310.6253 436225.6342 0 0 292484.8057 357775.018
L-Pyroglutamic acid(13C_2) 26468.46711 33638.46937 36212.89322 77424.67282 108109.4533 71342.12087 185221.1674 227556.1489
L-Pyroglutamic acid(13C_3) 684092.0176 560581.866 475411.827 673785.3683 776396.1686 1082178.61 1248681.854 1356238.212
4-Oxoproline(13C_3) 11692154.53 7453845 4447224.259 4595479.951 8409807.309 9397320.182 4404375.607 9078491.484
L-Pyroglutamic acid(13C_4) 0 1008853.818 1079750.031 1223357.022 952473.2179 0 0 2101515.907
4-Oxoproline(13C_4) 1686654.118 2518426.145 1278014.537 2110166.202 3245320.035 3367233.127 1566415.592 3858344.302
4-Oxoproline(13C_5) 77873125.32 35269025.97 35641790.61 42573981.25 117328966.2 119533986.5 54796368.56 126561317.2
L-Pyroglutamic acid(13C_5) 30742186.53 32605454.96 34913565.42 41043382.91 50060552.64 55561885.37 69483179.75 61744509.4
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(None) 4367837.522 4469899.682 4287329.648 4216451.042 3144319.142 2787275.16 3456827.417 3637629.734
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_1) 0 156270.9692 176732.6928 149321.0989 0 0 64205.37687 68947.06655
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_3) 3408955.45 4314443.562 3021436.95 3975658.291 5306137.356 6076796.087 4739042.042 4236067.034
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_4) 202651.3297 317386.5442 196032.2993 350450.5624 499082.3755 583855.433 360597.9994 229948.8918
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_5) 5413062.359 6173926.076 4740774.734 6465375.807 8460693.54 8607816.452 8780665.077 8934919.527
Ureidosuccinic acid(None) 4584893.127 5110057.251 5767308.711 4492254.644 5711108.327 4690395.041 10299082.46 12904083.11
Ureidosuccinic acid(13C_1) 0 0 0 0 13548.83063 0 34344.7139 79097.83675
Ureidosuccinic acid(13C_3) 546871.0283 1001656.963 932773.823 817585.3552 1473404.576 1188720.599 2312461.409 2890068.704
Ureidosuccinic acid(13C_4) 2947366.284 3505454.233 3933679.092 3123764.505 4901364.9 5552800.382 9407002.936 13279055.44
Ureidosuccinic acid(13C_5) 0 0 0 0 0 0 47033.8883 73608.75565
Methyl acetoacetate*,*Levulinic acid(None) 1752022.698 2046712.758 1269055.308 1915402.325 3563017.309 3280960.128 2675414.939 3975124.86
Methyl acetoacetate*,*Levulinic acid(13C_1) 0 0 0 0 188812.2071 1393.906307 69.48290622 0
Glutaric acid(None) 6889984.062 254931.8513 6954154.353 7642793.092 4670070.872 4010183.597 10386905.73 3207500.831
Glutaric acid(13C_1) 129963.0756 133275.0247 73593.8344 0 139763.981 167259.6272 0 140930.703
Glutaric acid(13C_2) 0 0 0 0 91727.00053 62367.43201 150473.3212 0
2-Hydroxy glutaric acid(None) 47923346.54 53667695 40072304.5 56611714.6 34870778.75 26647627.56 36999937.37 58387254.58
2-Hydroxy glutaric acid(13C_1) 12857.1238 0 93771.84395 0 0 376712.9624 0 0
2-Hydroxy glutaric acid(13C_3) 120153.823 236872.5835 163281.5576 156622.0405 165830.3971 493802.1305 289391.3999 624446.675
2-Hydroxy glutaric acid(13C_4) 0 0 5746.643212 0 215255.5501 132565.3434 232971.4225 310473.7931
2-Hydroxy glutaric acid(13C_5) 4269053.911 5178425.824 3608462.302 7165469.74 10636839.46 10076813.43 12516176.2 14473097.8
(2Z)-2-[(Sulfooxy)methyl]-2-butenoic acid(None) 288501.6047 566650.5891 515049.5952 538541.3269 771092.8604 625523.1288 944380.025 3530504.923
L-Proline(None) 5136085.937 5755560.557 4042629.029 3016596.093 1300044.367 6107432.622 5775901.809 7027967.899
L-Proline(13C_5) 0 431292.5174 211426.7419 546804.9463 772132.1269 933856.048 847820.7198 1032814.521
Aminolevulinic acid(None) 1987678.289 2163194.499 2555046.724 1077531.179 2565746.665 2749027.768 2411803.114 3252787.449
trans-4-Hydroxy-L-Proline(None) 3302869.207 2904806.086 1942320.153 3137522.091 4344072.44 4575489.38 1579754.787 4322178.357
N-Acetylalanine(None) 4614463.443 5059238.697 4293280.875 4901020.138 4645833.149 5266157.946 5196573.686 5529436.083
N-Acetylalanine(13C_1) 0 0 0 246319.5111 0 0 0 0
N-Acetylalanine(13C_2) 0 13569.82435 0 0 102387.648 81019.85481 82017.33048 99266.32845
N-Acetyl-L-cysteine(None) 6013586.135 5591491.036 3014096.098 5651649.616 6187384.259 5177192.197 3469587.566 4892115.919
N-Acetyl-L-cysteine(13C_1) 232236.205 352700.1763 141800.8334 340310.7668 303846.7125 253884.4341 169627.3717 240608.1306
N-Acetyl-L-cysteine(13C_2) 0 0 0 0 0 28512.32747 50657.11838 0
O-Acetylserine(None) 84483330.98 0 40288349.32 61237972.49 90603762.3 97941369.71 95720415.64 58831936.89
O-Acetylserine(13C_1) 0 1731392.068 348629.5844 119120.9435 982224.1499 0 0 0
4-Methyl-2-oxovaleric acid(None) 1572234.512 3614536.125 14826695.09 16666620.51 28216867.4 0 5862147.126 27717736.06
(Hydroxyethyl)methacrylate*,*6-Oxohexanoic acid*,*4-Methyl-2-oxovaleric acid(None) 4788039.851 14726229.2 12155702.67 9146398.466 25861597.36 24332038.66 20476679.12 5877689.306
6-Oxohexanoic acid(None) 7354359.705 7469165.945 5754042.877 7192064.58 4362431.048 25766405.58 5476385.307 13840133
4-Methyl-2-oxovaleric acid(13C_1) 0 179005.4723 39074.08664 0 0 483665.5867 176261.1686 0
6-Oxohexanoic acid(13C_1) 0 18902.97889 0 54472.11631 470836.7401 0 331227.648 0
Adipic acid(None) 6937311.919 8489938.433 7056555.899 7429595.925 6677072.058 4272574.199 6056879.357 7635866.445
Adipic acid(13C_1) 3202.038585 100549.1527 56960.75993 0 140244.2321 152290.0148 146855.9237 113597.6249
Diethylpyrocarbonate(None) 760730.5329 770762.7418 615572.2756 1098618.434 801815.9647 1085895.383 735079.587 589151.0782
3-Hydroxy-3-methylglutaric acid(None) 20732825.74 24160664.14 14039389.26 23429218.14 27952871.11 39562426.25 33863913.41 34382624.23
3-Hydroxy-3-methylglutaric acid(13C_1) 0 0 0 0 15508.90682 0 0 0
3-Hydroxy-3-methylglutaric acid(13C_2) 312340.0703 350983.7915 369149.1475 472380.7181 685368.6549 638741.1877 695321.4649 705673.112
3-Hydroxy-3-methylglutaric acid(13C_4) 0 0 0 0 103212.835 81370.66021 50079.82196 85110.83982
fMet(None) 1985200.683 2178757.107 1162127.747 1707416.257 2162349.385 2949051.789 2170862.788 2692091.535
L-alpha-Aminoadipic acid(None) 154875315.7 120916577.7 76099965.32 91121631.62 61376602.47 97543150.85 68165638.3 52727212.45
L-alpha-Aminoadipic acid(13C_1) 0 0 976442.6467 907008.2093 0 0 0 2239052.404
Hexanoic acid(None) 6220661.722 2181936.992 1752299.925 3579655.086 2032190.096 1994044.47 2820986.201 3745990.299
Hexanoic acid(13C_1) 140822.1001 0 4845.612176 6531.154651 8988.228661 63554.76862 22425.61483 0
6-Hydroxycaproic acid(None) 168513.9446 0 245442.4746 390501.7207 591782.6325 1908252.788 210211.8571 1813431.743
Fructose(None) 719481.1758 945249.1016 296254.7831 611612.4873 0 1527062.36 0 0
Glucose(None) 3030335.669 3758588.181 3711436.854 5747365.6 7995386.998 4604357.42 7224746.951 7936011.399
D-(-)-Fructose*,*Hexose(None) 25934487.63 22318311.53 24071522.19 28757168.41 28365550.24 27358979.99 24429122.31 22813249.7
D-(-)-Fructose*,*Hexose(13C_1) 0 0 77251.53897 360529.8564 0 0 75520.31858 27760.43358
Gluconic acid(None) 98821226.3 66534008.31 58082253.45 37276892.62 50965699.27 64486053.93 97483601.81 93767135.48
Citrulline(None) 0 0 0 244411.5501 0 1039387.196 1084518.984 1332786.239
6-Phosphogluconate(6PG)(None) 31487868.36 32559391.16 33301668.62 35048869.82 31130381.6 30819629.04 46769195.95 41607859.14
6-Phosphogluconate(6PG)(13C_1) 0 40115.89153 45207.70885 0 154625.8948 0 0 346271.3752
D-Glucose-6-Phosphate(G6P)(None) 1058564.269 849218.1599 899609.4306 0 2353396.099 3851639.429 1495685.409 1730781.136
D-Fructose-6-Phosphate(F6P)(None) 1790206.929 2235458.022 1739021.636 2246777.201 2634030.594 2657801.5 3162910.808 3128361.25
D-fructose-1,6-bisphosphate (F1, 6BP)(None) 20077789.75 22204771.68 10709792.74 26122768.09 28531800.93 37689365.79 25517179.71 28923168.93
D-fructose-1,6-bisphosphate (F1, 6BP)(13C_1) 0 0 421969.6922 0 760894.1032 0 0 0
Sorbitol(None) 689697.0539 815516.9882 812347.2255 1216566.408 1335561.572 1193202.458 1084088.135 855308.1117
Glycerophosphoglycerol(None) 21753169.52 12146441.21 16987829.1 12188211.34 16534759.54 20610292.54 26233149.52 31951316.42
2,4-Dinitrophenol(None) 815607.346 1521125.201 1738623.652 1283438.319 906623.8392 1923305.349 1599798.669 1580021.246
3-Hydroxypicolinic acid(None) 3191230.423 2932631.791 3014676.962 6544415.486 1907729.93 2771327.242 3331402.695 1832924.551
3-Hydroxypicolinic acid(13C_1) 0 0 0 0 0 65469.58588 0 63667.65649
4-nitrocatechol(None) 758727.1888 872385.2289 2840211.439 856665.4204 790840.0991 1540063.038 1688238.35 1000426.515
Benzenol(None) 625568.8719 974402.1831 687265.0546 600666.8798 1092311.636 1496184.98 1037338.006 843874.9496
cis-Aconitate(None) 28269215.39 22114212.57 19697165.18 16942451.57 17624277.29 12777852.51 12461912.97 17501606.55
cis-Aconitate(13C_1) 110042.136 621941.5643 434492.6139 254446.514 0 591115.3379 298052.2007 970905.1252
cis-Aconitate(13C_2) 3258250.689 1721203.24 1425620.237 1916123.484 1799907.276 1439578.762 1549358.98 3003298.39
cis-Aconitate(13C_3) 2018352.477 1928104.961 1070420.276 2088730.955 3828526.538 3811132.477 2680015.225 3637904.644
cis-Aconitate(13C_4) 14629017.19 9895413.302 6829873.432 10455791.66 10490401.68 13216940.83 10814208.24 12823561.48
cis-Aconitate(13C_5) 1956367.299 1759530.52 1289779.2 1822513.767 5782205.286 3609668.028 3497265.529 4845100.683
Glucuronolactone*,*Vitamin C(None) 631835.8247 3794310.38 0 1552412.209 3742368.501 5132692.434 1311695.645 8632874.228
Glucuronolactone*,*Vitamin C(13C_1) 15336.16337 15955.32026 0 0 0 0 0 0
Citrate(None) 547514628.4 173280766.8 336102975 130354482.9 294202110.5 298291991.6 445433588 594465509.4
Isocitrate(None) 10204483.37 306623425.4 251623987.2 69260047.53 235081072.4 206583518.9 237837141.2 492793696.5
Citrate(13C_1) 0 29872268.43 41220588.87 8071198.415 2536589.587 3184077.281 0 8262259.673
Isocitrate(13C_1) 3096070.321 5129404.964 3360757.83 17111041.47 1517741.007 2374801.723 540155.9128 6298035.937
Citrate(13C_2) 53713672.74 12505540.25 49895584.41 20605490.78 28505441.44 32441042.88 58565458.45 72628863.98
Isocitrate(13C_2) 35230801.83 34531723.4 25538355.8 28636715.74 13145771.6 18958006.89 30434385.03 58324471.38
Citrate(13C_3) 18444569.44 17298441.76 18815868.15 23196647.91 41261026.49 61454252.3 87870711.89 111101089.1
Isocitrate(13C_3) 21176948.76 31439006.6 13411965.86 21570430.24 48885980.37 36944265.32 43008485.41 89326780.59
Isocitrate(13C_4) 144251719.3 172799380.5 122276159.8 153592916.9 152453646.2 123780503.4 174266238.5 322420968.7
Citrate(13C_4) 119096309.6 89022302.04 137539452 58103214.85 140405239.3 211653354.9 354960583.2 416328364.5
Citrate(13C_5) 38309120.61 10566847.51 7872753.885 21169347.12 52562722.62 72968476.75 35021624.87 136122219.3
Isocitrate(13C_5) 19637750.14 30217222.54 16248121.98 9530635.179 65876134.75 50676361.28 44103287.01 108077609.5
2-(2-oxomorpholino)acetic acid(None) 7350161.497 6555149.868 6188164.457 7063401.845 6747374.747 8008077.038 8151852.21 9735517.276
N-Acetylaspartic acid(None) 75959449.14 50371136.91 35473950.76 29128278.91 78696085.2 85591778.26 65046347.7 105589761.8
N-Acetylaspartic acid(13C_3) 72694.24561 0 0 41837.7452 683047.8826 589257.5113 416787.4812 594103.2285
N-Acetylaspartic acid(13C_4) 969265.8991 684052.6252 379584.8343 411040.3214 1460437.162 1710682.005 1439812.689 2799033.066
Histidine(None) 105022766.8 87838340.39 89267310.36 106671274.4 143856937.1 156384512.4 138160564.3 123992004
N-Acetyl-L-glutamic acid(None) 34569966.88 31961610.76 22342366.45 23962340.87 42737966.61 44101747.44 35258509.39 43026135.39
N-Acetyl-L-glutamic acid(13C_1) 30749.56666 0 305252.0825 317301.4989 77085.03821 100670.8321 0 439719.2837
N-Acetyl-L-glutamic acid(13C_3) 0 0 0 0 0 0 6914.791437 0
N-Acetyl-L-glutamic acid(13C_5) 597032.3575 593597.1527 432384.9502 625060.8348 1613204.363 1616068.89 629130.2673 1698507.183
N-Acetyl-L-glutamic acid(13C_7) 0 0 0 0 221757.3172 175795.9876 140117.0463 174387.376
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(None) 9124654.126 8380146.978 7774715.027 9755075.809 10678295.43 7016114.616 11294918.85 11777094.92
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(13C_3) 0 0 0 0 26330.8952 0 0 41389.07354
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(13C_4) 491086.0359 415076.1122 25443.34459 445206.3557 483936.1972 562342.6937 571685.117 755548.8387
Asp-Ala(None) 13174673.63 12239940.37 8300117.206 10432450.85 14767179.36 14329812.04 15249472.59 13035616.48
D-gamma-Glu-Gly(None) 9391490.365 10604726.33 6828850.373 10804018.56 8857448.355 10770890.62 13369765.19 7810325.753
D-gamma-Glu-Gly(13C_2) 0 0 0 0 387718.5016 145850.677 303961.9141 124797.2483
Asp-Ala(13C_5) 1048364.562 1033970.96 810741.0942 1112805.727 1812029.457 1263224.309 1977579.028 1214603.655
3-Methyladipic acid(None) 2336270.231 2871655.697 2361748.382 3121771.263 3669634.809 0 2585001.39 3729166.988
2-(acetylamino)-4-(methylthio)butanoic acid*,*Acetyl-L-methionine(None) 9556502.048 10108626.45 8202323.359 11288747.32 10435082.01 15509623.72 13310260.33 10522505.62
2-(acetylamino)-4-(methylthio)butanoic acid*,*Acetyl-L-methionine(13C_2) 173704.5766 204544.7269 122866.0659 244504.4921 491476.4121 600186.7152 357028.4988 413691.0815
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid*,*Calystegine C1(None) 2670168.002 1590887.849 6839674.422 5480368.524 5521605.081 8791355.706 4533573.597 10266240.65
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid*,*Calystegine C1(13C_1) 77996.07943 180248.4227 0 0 49574.99435 0 0 0
3-Hydroxyheptanoic acid(None) 1346512.026 1448320.346 1594323.719 1925099.006 2053101.854 3534346.348 1537651.762 4703046.012
3-Hydroxyheptanoic acid(13C_1) 0 0 36365.41008 0 0 0 33923.52274 0
2,3,4,5,6,7-Hexahydroxyheptanoic acid(None) 72979375.4 74669467 66485325.64 92166419.69 82252219.78 79332345.32 98970010.88 76261317.7
2,3,4,5,6,7-Hexahydroxyheptanoic acid(13C_1) 881067.8496 965958.7698 810624.3196 0 752017.3191 0 0 0
1-Deoxy-1-(methylamino)hexitol(None) 4850694.88 3232902.644 6672028.119 4272112.253 5179820.192 8264103.282 11211712.88 6557672.359
2,6-Dichloro-4-(trifluoromethyl)aniline(None) 667356.8158 675416.5486 755766.2927 745855.5424 565184.3604 743660.0997 662588.5159 866338.3197
2,6-Dichloro-4-(trifluoromethyl)aniline(13C_5) 1349392.318 1681223.321 1840552.604 1923717.116 1880716.254 2725025.443 2318378.495 2737381.651
Quinolinic Acid(None) 2281391.901 1871907.139 2285755.141 1961833.428 2057889.028 3314414.948 3320251.825 2919044.251
Quinolinic Acid(13C_1) 0 0 0 0 5530.417108 0 0 0
5-Hydroxy-2-nitrobenzoic acid(None) 4173041.393 4196941.395 6495906.332 3594650.139 3835530.881 7134797.55 7204314.67 6547856.188
Dinitro-ortho-cresol(None) 604720.1609 199242.1663 83679.93848 467148.2751 580870.7131 595571.3402 630206.7031 521436.7438
4-Hydroxybenzaldehyde(None) 7342094.928 15017258.49 9443932.787 14291026.22 7822368.674 5484053.356 13182306.59 7330219.833
4-Hydroxybenzaldehyde(13C_1) 298679.8476 162079.771 0 0 872718.4561 0 0 0
Salicylic acid(None) 6927838.372 6690018.534 7766916.307 6767843.378 7371045.742 10151464.13 9754357.788 9167481.349
Salicylic acid(13C_1) 155013.1006 0 9016.783942 0 211579.375 0 0 0
3-Hydroxyanthranilic acid(None) 0 1499716.588 798432.8532 1014665.689 1270386.753 1459400.859 1181229.909 1872535.413
3-Hydroxyanthranilic acid(13C_1) 0 0 4300.793306 0 0 0 0 0
1-Oxo-1,2,4-butanetricarboxylic acid(None) 863925.1325 606444.3346 594364.4396 111532.2701 191615.4721 355009.8464 0 265216.3517
1-Oxo-1,2,4-butanetricarboxylic acid(13C_4) 244600.1908 184310.7816 66047.65015 0 0 0 0 252426.5192
1-Oxo-1,2,4-butanetricarboxylic acid(13C_5) 20716085.95 26635733.69 25288638.17 12039051.37 30420277.35 36320154.43 30037351.55 31302667.83
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-carboxylate(None) 417649.2972 86945.32183 0 227611.4044 271977.3437 273314.5897 169776.4914 260484.6186
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-carboxylate(13C_3) 0 0 0 14701.69639 0 23510.45707 0 0
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-carboxylate(13C_5) 439606.5918 137005.6832 0 588249.1002 637430.0552 1417393.799 418079.0438 622532.4863
2-Acetamido-2-deoxy-D-gluconolactone(None) 59841484.82 63888756.63 69123602.11 97793376.18 53295630.74 44894433.64 46061162.74 24375139.91
2-Acetamido-2-deoxy-D-gluconolactone(13C_1) 1038257.612 29493.55054 0 0 176385.5814 0 0 0
2-Acetamido-2-deoxy-D-gluconolactone(13C_5) 72415.23508 250394.1032 170236.1045 198986.3562 113592.1693 209609.7702 0 0
Suberic acid(None) 6641540.426 6078010.34 5526677.478 4368866.402 5681816.632 5364954.272 6206288.296 5048194.438
Suberic acid(13C_1) 420356.9901 0 76249.95336 457806.465 0 312279.6061 252037.1189 189188.2889
(2E)-4,5,7-Trihydroxy-2-octenoic acid(None) 423655.5096 211438.7178 237443.4549 327856.9669 659369.4989 1115466.565 424682.8026 1460220.749
3-Hydroxyoctanoic acid*,*Methyl 3-hydroxyheptanoate(None) 1106015.454 588806.5876 801971.1181 623032.6602 1763010.745 1565455.329 900247.7575 2454996.875
3-Hydroxyoctanoic acid*,*Methyl 3-hydroxyheptanoate(13C_1) 0 0 14497.85255 0 52475.25736 51770.32788 10054.90507 56031.57304
2,3,4,5,6,7,8-Heptahydroxyoctanal(None) 13038506.94 8768021.13 10096870.55 13313535.34 12361036.56 11983893.03 12440545.72 11424875.43
2,3,4,5,6,7,8-Heptahydroxyoctanal(13C_1) 0 0 222908.7103 280539.0065 0 0 0 0
Methyl 3,5-dinitrosalicylate(None) 1649664.124 872467.9746 819208.6647 2137129.449 934883.9922 977269.6475 1085794.727 2043531.104
3-Methyl-4H-furo[3,2-c]pyran-4,6(7H)-dione(None) 1020869.971 953021.7102 1245805.66 1238780.014 889804.6518 987056.8528 1069775.142 980273.5178
Phthalic acid(None) 671014.8956 727844.0597 861830.8977 802975.9503 978747.2073 475766.8381 370630.5651 885934.1718
Terephthalic acid(None) 1984855.418 0 2414407.084 21589688.57 0 0 7814417.08 1780753.618
Terephthalic acid(13C_1) 0 0 0 0 0 141717.4286 156534.8369 0
Phthalic acid(13C_8) 0 0 90303.29022 66013.81705 0 0 0 0
3-Methyl-4H-furo[3,2-c]pyran-4,6(7H)-dione(13C_8) 0 196401.5972 172359.1136 221340.638 0 150647.6649 203850.4939 174549.3723
2-Amino-6-methylsulfonylbenzothiazole(None) 1083226.087 1172199.341 1214563.413 1270596.732 1098061.256 1130797.648 1225683.294 1207609.701
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(None) 101609.5291 142243.3644 105220.4991 191453.4548 113779.6303 28354.22471 123433.8369 275114.3932
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_3) 0 0 0 10736.93328 0 0 0 101401.5749
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_4) 162666.9881 213071.9522 170507.7174 302061.2072 284436.2885 136929.5481 361147.0389 575166.4184
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_5) 0 0 0 0 0 0 0 18108.44375
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_7) 0 0 0 0 103433.2193 39060.43939 112460.933 155571.3719
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_8) 0 0 0 0 114111.1607 0 152943.7597 192844.3607
2,6-Dimethylbenzenesulfonyl Chloride(None) 0 79166.67686 260151.3112 127145.8686 78102.75043 198017.8414 0 280592.0879
2,6-Dimethylbenzenesulfonyl Chloride(13C_4) 62150.24765 114178.7229 105061.634 135930.814 121023.4871 150743.3424 189508.152 0
4-Pyridoxic acid*,*5-pyridoxic acid(None) 253983.1665 222547.4888 563475.6184 346397.9175 346395.0988 415391.0036 660807.9206 322646.4639
DL-p-Hydroxyphenyllactic acid(None) 871221.6382 1019115.999 651032.7371 710099.2477 709643.7983 539926.9238 961797.7435 964260.1223
DL-p-Hydroxyphenyllactic acid(13C_8) 0 0 44629.48473 93345.32021 0 0 87558.75309 0
Pseudouridine(None) 899000.0167 871673.8372 1210530.372 426234.8889 1389392.741 1494671.701 1920523.743 1872239.859
U,(Uridine)(None) 3932382.447 3504021.892 7477146.202 3531056.329 5448405.886 6801381.052 10519169.76 7257314.067
U,(Uridine)(13C_3) 0 0 0 0 8376.02716 0 186818.9296 50034.94837
U,(Uridine)(13C_5) 581181.2528 273142.1027 493692.581 373336.8851 728148.2139 1372810.752 459159.9549 304650.1042
2-(Hydroxymethyl)-5-methoxy-4-methyl-1,3-benzenediol(None) 1822161.459 2015058.19 2257059.964 2039618.951 2123573.608 1908550.394 3088027.795 2111809.026
2-(Hydroxymethyl)-5-methoxy-4-methyl-1,3-benzenediol(13C_1) 85174.68376 84314.8364 39031.45149 0 71468.80979 99190.82187 5836.314936 81875.29065
Uridine 5'-diphosphate (UDP)*,*UDP(None) 2206323.387 2966376.206 1879972.418 4453759.424 7021648.564 2853307.101 2611928.731 2523946.822
Uridine 5'-diphosphate (UDP)*,*UDP(13C_1) 36546.39905 0 0 34514.22424 0 0 0 0
Uridine 5'-diphosphate (UDP)*,*UDP(13C_3) 16286.27356 17353.3202 0 157754.2391 282253.6639 0 0 21053.34665
5-CMP*,*CMP(None) 13041593.64 12626788.9 13765815.58 13543434.76 23521772.96 17499935.78 20779420.15 28011638.81
5-CMP*,*CMP(13C_1) 0 0 90446.02828 216377.4268 0 0 329658.2014 76141.21385
cis-2-Carboxycyclohexyl-acetic acid(None) 348205.18 605450.7279 616254.2575 195683.0253 379305.5276 839186.0742 571920.0257 1941947.341
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-2,4(1H,3H)-pyrimidinedione(None) 15342175.44 25311514.5 25327868.51 26043777.69 27540437.49 22910141.57 33411026.38 46526741.64
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-2,4(1H,3H)-pyrimidinedione(13C_3) 622087.3622 1032612.254 1323867.059 1034635.825 1370229.919 1393710.375 2367014.122 2621931.834
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-2,4(1H,3H)-pyrimidinedione(13C_5) 0 1848202.567 0 1533147.938 983143.7697 883309.0105 1409474.591 2375005.655
CDP(None) 4306882.793 4000167.41 1790450.156 7252920.518 10399465.06 3977504.473 2174218.572 5557772.305
CTP(None) 0 18123006.23 18986165.76 17873959.43 4046412.878 9131142.862 11401396.3 22296078.34
9-Oxononanoic acid(None) 1822413.605 1526690.747 1241519.761 1643572.273 1036124.956 3359431.082 1599085.304 1600965.404
9-Oxononanoic acid(13C_1) 0 0 17542.39261 0 40428.78666 0 0 0
Azelaic acid(None) 22395368.46 11850074.44 12511398.41 14675275.33 11752116.73 13992511.29 13809873.07 12709217.58
Azelaic acid(13C_1) 0 0 0 441175.7072 107141.1181 0 0 16825.32742
8-Amino-7-oxononanoic acid(None) 3139626.984 10108948.59 58034254.27 6224762.187 4691678.471 5725817.316 2733614.112 9582302.934
8-Amino-7-oxononanoic acid(13C_1) 158657.7639 32024.6308 0 0 165127.4448 0 0 53840.55265
N-[(2S)-2-Hydroxypropanoyl]-L-leucine(None) 1009318.973 823360.8027 682273.0033 0 752617.8529 868187.4974 976834.5534 765431.3756
Pantothenic acid(None) 252276927 256008254.3 235358042.4 221937760.8 329533044.9 324814595.9 332603097.1 363672791.8
3-Hydroxy-3-propylhexanoic acid(None) 1427500.211 701742.2151 1037968.618 706462.279 1847998.955 3094978.148 868508.4538 3009731.378
3-Hydroxy-3-propylhexanoic acid(13C_1) 13302.67482 15260.40801 0 0 60107.88723 0 252.7949805 27734.6927
Methyl 2-(dimethoxymethyl)-3-methylbutanoate(None) 141276.5606 67652.90163 366251.0281 206198.4729 409025.503 440853.7106 285082.1191 528297.6271
Indole-3-aldehyde(None) 401588.054 495634.1885 598696.9641 368148.1659 434058.4196 581409.4215 698274.0868 551455.5762
4-Hydroxyphenylpyruvic acid(None) 310452.0558 261925.095 363344.1903 285948.0204 347338.7385 558913.0139 393461.9167 313729.4586
4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid(None) 951167.5924 999889.1207 990259.9912 1186056.089 1695003.836 1512674.664 1355453.388 2836088.861
Phosphoric acid(None) 823929071.9 858086574.7 1043503667 542247282 741545756.1 999397915.3 1171062924 1070341979
Pyrophosphoric Acid(None) 154158762.1 152332266.6 196186712.6 83170135.48 92744997.88 168829454.4 242845591.8 194986311.6
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Reference(m/z) Retention time InHouse_CAS
Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate(None) 209.0449441 13.655215 CD
Orotidine(None) 287.0515509 1.25623245 CD
Orotidine(13C_4) 291.0659285 1.3215882 CD
L-Tyrosine methyl ester(None) 194.0822423 19.122106 CD
Methyl tyrosinate(None) 194.0822723 18.90277947 CD
Guanosine 5'-diphosphate (GDP)*,*GDP(None) 442.0166937 1.668728276 CD*,*InHouse
5-ATP*,*ATP(None) 505.987992 1.393297969 CD*,*CD*,*InHouse
5-ATP*,*ATP(13C_1) 506.9898572 1.388444125 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
5-ATP*,*ATP(13C_5) 511.0045474 1.392539929 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
5-ATP*,*ATP(13C_6) 512.0072498 1.38736183 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
(5Z)-5-Decenedioic acid*,*cis-4-Decenedioic acid*,*Decenedioic acid(None) 199.0974941 15.11660664 CD*,*CD*,*CD
Decenedioic acid(None) 199.0975212 14.91591186 CD
Decenedioic acid(13C_1) 200.1009323 14.88614 CD
(5Z)-5-Decenedioic acid*,*cis-4-Decenedioic acid*,*Decenedioic acid(13C_1) 200.101022 15.113885 CD*,*CD*,*CD*,*CD*,*CD*,*CD
gamma-Glu-gln(None) 274.1040638 1.417163907 CD
gamma-Glu-gln(13C_10) 284.1376596 1.323328063 CD*,*CD*,*CD
gamma-Glu-gln(13C_5) 279.1208567 1.3240321 CD*,*CD*,*CD
L-Glutathione (reduced)*,*Glutathione(None) 306.07614 1.68222382 CD*,*InHouse
L-Glutathione (reduced)*,*Glutathione(13C_3) 309.0880989 1.68960924 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
L-Glutathione (reduced)*,*Glutathione(13C_4) 310.0902107 1.689015638 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
L-Glutathione (reduced)*,*Glutathione(13C_5) 311.0927163 1.690488788 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
3-Methylazelaic acid(None) 201.113174 16.38743768 CD
3-Methylazelaic acid(13C_1) 202.1164928 16.39658438 CD
2-hydroxysebacic acid*,*3-Hydroxysebacic acid(None) 217.1079033 14.35466925 CD*,*CD
1-BOC-4-Mercaptopiperidine(None) 216.1062198 15.93679125 CD
Capryloylglycine(None) 200.1291574 14.82780345 CD
Capryloylglycine(13C_1) 201.1325111 14.883639 CD
1-Benzothiophen-3-ylacetonitrile(None) 172.022719 7.2566123 CD
1-Benzothiophen-3-ylacetonitrile(13C_1) 173.0265386 7.2629501 CD
2-[(Carboxymethoxy)carbonyl]benzoic acid(None) 223.0249799 13.90308616 CD
2-[(Carboxymethoxy)carbonyl]benzoic acid(13C_1) 224.0279997 13.895704 CD*,*CD
indole-3-lactic acid(None) 204.0664199 14.53689642 CD*,*InHouse
5-Hydroxy-DL-tryptophan(None) 219.0771714 6.26471 CD
5-Hydroxy-DL-tryptophan(13C_1) 220.0806221 6.2766134 CD
5-(3,4-Dihydroxybenzyl)dihydro-2(3H)-furanone(None) 207.0662349 16.54270711 CD
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid(None) 207.0661141 14.596617 CD
5-(3,4-Dihydroxybenzyl)dihydro-2(3H)-furanone(13C_1) 208.0705139 16.56526 CD
2-Hydroxyfelbamate*,*4-Tert-butyl-2,6-dinitroanisole(None) 253.0827336 4.0491152 CD*,*CD
4-Tert-butyl-2,6-dinitroanisole(None) 253.0827518 19.31051144 CD
2-Hydroxyfelbamate*,*4-Tert-butyl-2,6-dinitroanisole(13C_1) 254.0863098 4.04195848 CD*,*CD
Butylparaben(None) 193.086945 17.95245972 CD
Anhalamine*,*5-Methyl-4-(1-pyrrolidinylmethyl)-2-furoic acid(None) 208.0978173 19.13860438 CD*,*CD
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-hydroxyphenyl)-3,4-pyrrolidinediol(None) 224.0927216 18.79078525 CD
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-hydroxyphenyl)-3,4-pyrrolidinediol(13C_1) 225.0962207 18.797733 CD
2-Amino-N'-(2,4-dinitrophenyl)-5-hydroxypentanehydrazide(None) 312.0946155 5.308551654 CD
N-Acetyl-1-aspartylglutamic acid(None) 303.0829418 3.87029809 CD
N-Acetylneuraminic acid(None) 308.0984414 1.406593033 CD
N-Acetylneuraminic acid(13C_1) 309.1017451 1.4166609 CD*,*CD*,*CD*,*CD*,*CD*,*CD
Di-tert-butyl malonate(None) 215.1288598 4.121570738 CD
Dimethyl 2-hydroxy-7-methyloctanedioate(None) 231.1235269 15.73944161 CD
Dimethyl 2-hydroxy-7-methyloctanedioate(13C_1) 232.1271256 15.7653 CD
10-(Methylsulfonyl)decanenitrile(None) 230.1217819 16.72978208 CD
TIQ-A(None) 200.017475 7.4277071 CD
TIQ-A(13C_2) 202.0238732 7.4222925 CD
TIQ-A(13C_3) 203.027432 7.4277071 CD
TIQ-A(13C_4) 204.0307294 7.4263531 CD
2,2'-Bipyridine-4,4'-dicarboxamide(None) 241.072446 15.36277761 CD
(2Z)-3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxyacrylic acid*,*3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-oxiranecarboxylic acid(None) 267.0503196 14.63087386 CD*,*CD
3-(3,4-Dihydroxyphenyl)-N-(3-oxopropyl)propanamide(None) 236.0928362 14.47878672 CD
3-(3,4-Dihydroxyphenyl)-N-(3-oxopropyl)propanamide(13C_1) 237.0960034 14.45835 CD
4-(4-Ethylphenyl)butanoic acid(None) 191.1077517 18.18142895 CD
4-(4-Ethylphenyl)butanoic acid(13C_1) 192.1111035 18.19937714 CD
CMPF*,*Isoamyl Gallate(None) 239.0923606 16.60499371 CD*,*CD*,*CD
(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid(None) 239.0922742 16.88861529 CD
CMPF*,*Isoamyl Gallate(13C_1) 240.0959759 16.63682025 CD*,*CD*,*CD*,*CD*,*CD*,*CD
(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid(13C_1) 240.0957081 16.90249856 CD
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid(None) 273.0974377 13.41911269 CD
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid(None) 243.1234487 15.60578753 CD
Diisopropyl 3-hydroxy-1,1-cyclobutanedicarboxylate(None) 243.1234392 16.02999271 CD
Diisopropyl 3-hydroxy-1,1-cyclobutanedicarboxylate(13C_1) 244.126919 16.0584166 CD
H-HIS-ARG-OH(None) 310.1632003 17.16018383 CD
H-HIS-ARG-OH(13C_1) 311.1670886 17.16647683 CD
5,8,12-Trihydroxy-2-oxododecanoic acid(None) 261.1339467 14.89517505 CD*,*CD
S-3-oxodecanoyl cysteamine(None) 244.1373691 17.35029025 CD
S-3-oxodecanoyl cysteamine(13C_1) 245.1401253 17.341575 CD*,*CD
Benzoresorcinol(None) 213.0555875 15.80813192 CD
4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone(None) 233.0817904 16.81592533 CD
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]acetic acid*,*Dimethyl (5R,6R)-1-oxo-2,3,4,5,6,7-hexahydro-1H-indene-5,6-dicarboxylate*,*Eugenone*,*Methyl 4-(2,5-dimethoxyphenyl)-4-oxobutanoate(None) 251.0921558 17.85009194 CD*,*CD*,*CD*,*CD
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]acetic acid*,*Dimethyl (5R,6R)-1-oxo-2,3,4,5,6,7-hexahydro-1H-indene-5,6-dicarboxylate*,*Eugenone*,*Methyl 4-(2,5-dimethoxyphenyl)-4-oxobutanoate(13C_1) 252.0964153 17.855204 CD*,*CD*,*CD*,*CD
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]acetic acid*,*Dimethyl (5R,6R)-1-oxo-2,3,4,5,6,7-hexahydro-1H-indene-5,6-dicarboxylate*,*Eugenone*,*Methyl 4-(2,5-dimethoxyphenyl)-4-oxobutanoate(13C_2) 253.0996209 17.859918 CD*,*CD*,*CD*,*CD
Diethyl (2-oxocyclohexyl)malonate(None) 255.1233989 16.73384 CD
Brassylic acid(None) 243.1598656 17.95867935 CD
Brassylic acid(13C_1) 244.1631307 18.00814908 CD
N-(Adamantan-1-ylcarbonyl)alanine(None) 250.1443972 20.40989141 CD
N-(Adamantan-1-ylcarbonyl)alanine(13C_1) 251.1478931 20.496193 CD
Ethylene dodecanedioate(None) 255.1596899 18.0308 CD
1-Isopropyl-4-methyl-7,12-dithiaspiro[5.6]dodecane(None) 257.1391031 18.19468809 CD
Myristyl sulfate(None) 293.1782347 22.07833747 CD
[1-(3,5-Dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid(None) 307.1295532 20.2322266 CD
udp-glucuronic acid*,*Uridine 5’-diphosphate-D-glucuronate(None) 579.0264486 1.175002306 CD*,*CD
udp-glucuronic acid*,*Uridine 5’-diphosphate-D-glucuronate(13C_1) 580.0296579 1.1560607 CD*,*CD
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(None) 565.047076 7.770391571 CD*,*CD*,*InHouse*,*InHouse
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_1) 566.0499461 7.788517275 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_2) 567.0518608 7.7660703 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
UDP-Glucose*,*UDP-GAL (UDP-Galactose)(13C_3) 568.0563415 7.7681886 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
Methyl N,S-dihexanoylcysteinate(None) 330.1740638 17.53032579 CD
Methyl N,S-dihexanoylcysteinate(13C_1) 331.1769105 17.501403 CD
Ethyl myristate(None) 255.2325548 21.99207661 CD
16-Hydroxyhexadecanoic acid(None) 271.2275023 19.60384508 CD
UDP-GALC NAC(None) 606.073252 7.677912704 CD*,*CD*,*InHouse
UDP-GALC NAC(13C_2) 608.0790621 7.6362215 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
UDP-GALC NAC(13C_3) 609.0828816 7.6322832 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone(None) 357.0608737 17.23217235 CD
5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone(13C_1) 358.0646836 17.24594509 CD
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-indol-4-yl)cysteinylglycine(None) 455.1237445 14.0429855 CD
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-indol-4-yl)cysteinylglycine(13C_1) 456.1264069 14.03359122 CD
L-gamma-Glutamyl-S-(5,6-dihydroxy-2,3-dihydro-1H-indol-4-yl)cysteinylglycine(13C_5) 460.1404376 14.0694545 CD
4-(4-Dodecanyl)benzenesulfonic acid(None) 325.1840928 22.06219467 CD
(+/-)9-HpODE(None) 311.2227608 19.233268 CD
(+/-)12(13)-DiHOME*,*(+/-)9,10-dihydroxy-12Z-octadecenoic acid(None) 313.2383232 18.89126235 CD*,*CD
3-Hydroxy-5,7,8-trimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one*,*Frangulin B(None) 401.0872742 17.2934404 CD*,*CD
3-Hydroxy-5,7,8-trimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one*,*Frangulin B(13C_1) 402.0907641 17.270769 CD*,*CD
L-Glutathione oxidized(None) 611.1448671 7.999627247 CD*,*CD
L-Glutathione oxidized(13C_1) 612.1475861 8.036589913 CD*,*CD
L-Glutathione oxidized(13C_10) 621.1783718 7.9987164 CD*,*CD
L-Glutathione oxidized(13C_11) 622.1803766 7.9909586 CD*,*CD
L-Glutathione oxidized(13C_3) 614.1520674 8.0003877 CD*,*CD
L-Glutathione oxidized(13C_4) 615.1552489 8.0059311 CD
L-Glutathione oxidized(13C_5) 616.161485 8.010435722 CD
L-Glutathione oxidized(13C_9) 620.1738028 8.0178042 CD
Dibutyl dodecanedioate(None) 341.2697058 20.86012515 CD
beta-NAD*,*Nicotinamide adenine dinucleotide (NAD)(None) 662.1010657 7.3374286 InHouse*,*InHouse
beta-NAD*,*Nicotinamide adenine dinucleotide (NAD)(13C_1) 663.1040747 7.3333278 InHouse*,*InHouse
NADH(None) 664.1169265 9.122461844 InHouse
Trifluoroacetic acid(None) 112.985706 6.997310315 CD
Trifluoroacetic acid(13C_1) 113.9887936 6.99296768 CD
Mesyl anhydride(None) 172.9577844 7.266843421 CD
Taurine(None) 124.0073273 6.88120877 CD*,*CD*,*InHouse
Taurine(13C_1) 125.0109291 6.9110874 CD*,*CD*,*InHouse
Pyruvate(None) 87.00864887 5.1510939 CD*,*InHouse
Pyruvate(13C_2) 89.01549079 5.17201255 CD*,*InHouse
Pyruvate(13C_3) 90.01870902 5.160541587 CD*,*InHouse
Malonic acid(None) 103.0036016 5.125237041 InHouse
phosphoenolpyruvate (PEP)(None) 166.9747522 7.691598625 CD*,*InHouse
Lactate(None) 89.02435415 4.6021308 CD*,*CD*,*InHouse
Lactate(13C_1) 90.02762423 4.6033379 CD*,*CD*,*InHouse
Lactate(13C_3) 92.0344593 4.6021308 CD*,*CD*,*InHouse
DL-Glyceric acid(None) 105.0192442 1.433871047 CD
[(Methylsulfonyl)oxy]acetic acid(None) 152.9862369 1.379690041 CD
β-Alanine*,*Alanine(None) 88.04025915 7.426997887 CD*,*InHouse
β-Alanine*,*Alanine(13C_1) 89.04357329 7.4222925 CD*,*InHouse
β-Alanine*,*Alanine(13C_2) 90.04701883 7.4246488 CD*,*InHouse
β-Alanine*,*Alanine(13C_3) 91.05030504 7.4232468 CD*,*InHouse
glycerol 1,2-cyclic phosphate(None) 152.9957441 6.6598285 CD
glycerol 1,2-cyclic phosphate(13C_1) 153.999185 6.6556511 CD
D-Glyceraldehyde3-Phosphate(GADP)(None) 168.9913822 7.455881663 InHouse
Dihydroxyacetone Phosphate (DHAP)*,*DL-Glyceraldehyde 3-phosphate(None) 168.9905634 1.206834109 CD*,*CD*,*CD
3-phosphoglycerate (3PG)(None) 184.9855045 7.869474762 CD*,*CD*,*InHouse
2-Phosphoglycerate (2PG)(None) 184.985495 7.767571422 CD*,*InHouse
3-phosphoglycerate (3PG)(13C_1) 185.9889358 7.9870708 InHouse*,*InHouse*,*InHouse
3-phosphoglycerate (3PG)(13C_3) 187.9956665 7.864145575 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
2-Phosphoglycerate (2PG)(13C_3) 187.9956309 7.769311091 CD*,*InHouse*,*CD*,*InHouse
DL-alpha-Glycerol phosphate(None) 171.0062975 7.3501916 InHouse
O-{Hydroxy[(2R)-2-(icosanoyloxy)-3-(pentadecanoyloxy)propoxy]phosphoryl}-L-serine(None) 776.543602 4.6188932 CD
O-{[(2R)-2-(Docosanoyloxy)-3-(pentadecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine(None) 804.5748072 4.59506 CD
Phosphocreatine(None) 210.0283152 7.517233547 CD*,*CD*,*InHouse
Phosphocreatine(13C_1) 211.0318193 7.538043624 CD*,*CD*,*InHouse
Phosphocreatine(13C_3) 213.0378269 7.56113566 CD*,*InHouse
P-DMEA(None) 168.0429114 7.3400274 CD
3,6-Dibromopyridazine(None) 234.850534 5.874777327 CD
2-Aminothiazole-4-carboxylic acid(None) 142.9925349 4.190096118 CD
Maleic acid(None) 115.0036331 2.6429668 CD
Fumaric acid(None) 115.0036721 1.52708244 CD*,*CD*,*CD*,*InHouse
Maleic acid(13C_1) 116.006898 2.5798002 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Fumaric acid(13C_1) 116.006998 1.537382712 CD*,*CD*,*CD*,*InHouse*,*CD*,*CD*,*CD*,*InHouse
Fumaric acid(13C_2) 117.0107072 1.539718717 CD*,*CD*,*CD*,*InHouse*,*CD*,*CD*,*CD*,*InHouse
Maleic acid(13C_2) 117.0106222 2.6506615 CD*,*CD
Fumaric acid(13C_3) 118.0135967 1.532411113 CD*,*CD*,*CD*,*InHouse*,*CD*,*CD*,*CD*,*InHouse
Maleic acid(13C_3) 118.0136745 2.577424462 CD*,*CD*,*CD*,*CD
Fumaric acid(13C_4) 119.017009 1.54416381 CD*,*CD*,*CD*,*InHouse
Maleic acid(13C_4) 119.0170021 2.595627813 CD*,*CD
Biacetyl(None) 85.02937055 5.429855589 CD
Biacetyl(13C_1) 86.03277304 5.42725778 CD
Biacetyl(13C_2) 87.03606014 5.4178964 CD
Biacetyl(13C_3) 88.03967682 5.437893175 CD
2-Ketobutyric acid(None) 101.0243308 1.672186939 CD
2-Ketobutyric acid(13C_1) 102.027749 1.6726466 CD
2-Ketobutyric acid(13C_2) 103.0309977 1.631948 CD
2-Ketobutyric acid(13C_4) 105.0377576 1.66904567 CD
Succinate(None) 117.0194526 4.8938705 CD*,*CD*,*InHouse
Succinate(13C_1) 118.022695 4.896525686 CD*,*CD*,*InHouse
Succinate(13C_2) 119.0261619 4.8938705 CD*,*CD*,*InHouse
Succinate(13C_3) 120.029487 4.8938705 CD*,*CD*,*InHouse
Succinate(13C_4) 121.0327673 4.8956436 CD*,*CD*,*InHouse
Malate(None) 133.0144459 1.523125519 CD*,*CD*,*InHouse
Malate(13C_1) 134.0174638 1.543798269 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Malate(13C_2) 135.0207688 1.545394326 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Malate(13C_3) 136.0242312 1.52802546 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Malate(13C_4) 137.0270124 1.52784456 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Timonacic(None) 132.0124787 6.148585244 CD
Aspartic acid(None) 132.0303457 7.4222925 CD*,*CD*,*InHouse
Aspartic acid(13C_1) 133.0333224 7.4266757 CD*,*CD*,*InHouse
Aspartic acid(13C_2) 134.0368644 7.4246488 CD*,*CD*,*InHouse
Aspartic acid(13C_3) 135.0401661 7.4222925 CD*,*CD*,*InHouse
Aspartic acid(13C_4) 136.0435242 7.427013563 CD*,*CD*,*InHouse
(R)-2-Hydroxybutyric acid*,*3-Hydroxybutyric acid(None) 103.0399217 4.31529344 CD*,*CD*,*InHouse*,*InHouse
L-Threonic acid(None) 135.02995 1.115030927 CD*,*CD
L-Threonic acid(13C_1) 136.033149 1.09797 CD*,*CD
Methyl [(methylsulfonyl)oxy]acetate(None) 167.0020746 5.752370742 CD
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyric acid(None) 102.0559427 7.264352 CD*,*CD*,*InHouse
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyric acid(13C_2) 104.0628166 7.2750902 CD*,*CD*,*InHouse
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyric acid(13C_3) 105.0659749 7.2653063 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
DL-3-Aminoisobutyric acid*,*L-alpha-Amino-n-butyric acid(13C_4) 106.0692715 7.2653063 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Threonine(None) 118.0506746 6.916641572 CD*,*CD*,*InHouse
Erythrose, 4-phosphate(None) 199.0015136 4.1286222 CD
Valine(None) 116.0717171 1.667642544 CD
Glycerylphosphorylethanolamine(None) 214.0483515 7.3515721 CD
2,4-Dichloro-5-pyrimidinecarbonitrile(None) 171.9469841 4.61820575 CD*,*CD
Orotic acid(None) 155.0098971 5.7516715 CD
Orotic acid(13C_1) 156.0133076 5.7542727 CD
Orotic acid(13C_2) 157.0159929 5.7498921 CD*,*CD
Orotic acid(13C_3) 158.0197277 5.7441427 CD*,*CD
Orotic acid(13C_4) 159.023159 5.7441427 CD
Xanthine(None) 151.026183 5.2510372 InHouse
Itaconic acid(None) 129.0193461 5.435964532 CD*,*CD*,*InHouse
Itaconic acid(13C_1) 130.0226313 5.423445767 CD*,*CD*,*InHouse
Itaconic acid(13C_2) 131.026143 5.432512305 CD*,*CD*,*InHouse
Itaconic acid(13C_3) 132.0296672 5.4156873 CD*,*CD*,*InHouse
Itaconic acid(13C_4) 133.0327686 5.43653242 CD*,*CD*,*InHouse
alpha-Ketoglutarate(None) 145.0142105 6.57743497 CD*,*CD*,*InHouse
alpha-ketoglutarate(None) 145.0142855 1.671033126 CD*,*InHouse
alpha-ketoglutarate(13C_1) 146.0175569 1.641377 CD*,*InHouse
alpha-ketoglutarate(13C_2) 147.0209439 1.661020125 CD*,*InHouse
alpha-Ketoglutarate(13C_3) 148.0242408 6.560351714 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
alpha-ketoglutarate(13C_3) 148.0241213 1.6422562 CD*,*InHouse
alpha-ketoglutarate(13C_4) 149.0275941 1.6343537 CD*,*InHouse
alpha-Ketoglutarate(13C_4) 149.0279311 6.5531732 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
alpha-ketoglutarate(13C_5) 150.0309121 1.67443335 CD*,*InHouse
alpha-Ketoglutarate(13C_5) 150.0309938 6.62828696 CD*,*InHouse
4-Oxoproline(None) 128.0353534 1.107720047 CD*,*CD
L-Pyroglutamic acid(None) 128.035381 5.041449753 CD*,*CD*,*InHouse*,*InHouse
4-Oxoproline(13C_1) 129.0385947 1.1088866 CD*,*CD*,*CD*,*CD
L-Pyroglutamic acid(13C_1) 129.0385197 5.077831 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
4-Oxoproline(13C_2) 130.0421226 1.106014613 CD*,*CD*,*CD*,*CD
L-Pyroglutamic acid(13C_2) 130.0417891 5.042957 CD*,*CD*,*InHouse*,*InHouse
L-Pyroglutamic acid(13C_3) 131.0452641 5.047732344 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
4-Oxoproline(13C_3) 131.045494 1.107395764 CD*,*CD*,*CD*,*CD
L-Pyroglutamic acid(13C_4) 132.048766 5.04246582 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
4-Oxoproline(13C_4) 132.0486394 1.108377756 CD*,*CD*,*CD*,*CD
4-Oxoproline(13C_5) 133.0522219 1.114218179 CD*,*CD*,*CD*,*CD*,*CD*,*CD*,*CD*,*CD*,*CD
L-Pyroglutamic acid(13C_5) 133.0520181 5.041182363 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(None) 228.048728 7.2619935 CD
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_1) 229.0520977 7.2667081 CD
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_3) 231.0592181 7.2653063 CD
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_4) 232.0623487 7.2653063 CD
4-Nitro-1H-pyrazole-3,5-dicarbohydrazide(13C_5) 233.0652881 7.2629501 CD
Ureidosuccinic acid(None) 175.0360642 1.506886618 CD
Ureidosuccinic acid(13C_1) 176.039423 1.4967523 CD
Ureidosuccinic acid(13C_3) 178.0458735 1.4967937 CD
Ureidosuccinic acid(13C_4) 179.0493009 1.51148365 CD
Ureidosuccinic acid(13C_5) 180.053194 1.4951415 CD
Methyl acetoacetate*,*Levulinic acid(None) 115.0400823 4.751076267 CD*,*InHouse
Methyl acetoacetate*,*Levulinic acid(13C_1) 116.0433555 4.7357035 CD*,*InHouse*,*CD*,*InHouse
Glutaric acid(None) 131.0348983 9.49911961 CD
Glutaric acid(13C_1) 132.0384977 9.4887374 CD*,*CD
Glutaric acid(13C_2) 133.0415966 9.5498957 CD
2-Hydroxy glutaric acid(None) 147.0298797 5.731729778 CD
2-Hydroxy glutaric acid(13C_1) 148.0332055 5.73794305 CD
2-Hydroxy glutaric acid(13C_3) 150.0398369 5.72452731 CD*,*CD
2-Hydroxy glutaric acid(13C_4) 151.0434432 5.7327959 CD*,*CD
2-Hydroxy glutaric acid(13C_5) 152.0465581 5.7064262 CD
(2Z)-2-[(Sulfooxy)methyl]-2-butenoic acid(None) 194.9968765 1.495349538 CD
L-Proline(None) 114.0559755 6.407806411 CD
L-Proline(13C_5) 119.0727806 6.4369468 CD
Aminolevulinic acid(None) 130.0509299 6.66081905 CD
trans-4-Hydroxy-L-Proline(None) 130.0509431 5.953892216 InHouse
N-Acetylalanine(None) 130.050987 4.726133764 CD*,*InHouse
N-Acetylalanine(13C_1) 131.054373 4.7273183 CD*,*InHouse
N-Acetylalanine(13C_2) 132.0577326 4.7223549 CD*,*InHouse
N-Acetyl-L-cysteine(None) 162.0233693 4.730769913 CD
N-Acetyl-L-cysteine(13C_1) 163.0265056 4.730842022 CD*,*CD
N-Acetyl-L-cysteine(13C_2) 164.0293732 4.732079 CD*,*CD
O-Acetylserine(None) 146.0459821 5.707830329 CD*,*CD
O-Acetylserine(13C_1) 147.0486389 5.7320715 CD*,*CD
4-Methyl-2-oxovaleric acid(None) 129.0556095 11.21051433 CD*,*CD
(Hydroxyethyl)methacrylate*,*6-Oxohexanoic acid*,*4-Methyl-2-oxovaleric acid(None) 129.0557392 11.897261 CD*,*CD*,*CD*,*InHouse
6-Oxohexanoic acid(None) 129.055738 4.507646633 CD*,*CD*,*InHouse
4-Methyl-2-oxovaleric acid(13C_1) 130.0590366 11.289406 CD*,*CD*,*CD*,*CD
6-Oxohexanoic acid(13C_1) 130.0591511 4.5212167 CD*,*CD*,*InHouse
Adipic acid(None) 145.0506789 11.69328952 CD*,*InHouse
Adipic acid(13C_1) 146.0540013 11.663536 CD*,*InHouse*,*CD*,*InHouse
Diethylpyrocarbonate(None) 161.0457993 7.19765127 CD
3-Hydroxy-3-methylglutaric acid(None) 161.0455714 5.008149081 CD*,*CD
3-Hydroxy-3-methylglutaric acid(13C_1) 162.048879 4.9850015 CD*,*CD
3-Hydroxy-3-methylglutaric acid(13C_2) 163.0522432 5.016815706 CD*,*CD
3-Hydroxy-3-methylglutaric acid(13C_4) 165.058983 5.0032075 CD*,*CD
fMet(None) 176.0388927 10.5002516 CD
L-alpha-Aminoadipic acid(None) 160.0616598 1.303985294 CD*,*InHouse
L-alpha-Aminoadipic acid(13C_1) 161.0649858 1.3522749 CD*,*InHouse
Hexanoic acid(None) 115.0764164 13.49117554 CD
Hexanoic acid(13C_1) 116.0797568 13.4527 CD*,*CD
6-Hydroxycaproic acid(None) 131.0713241 13.15988676 CD
Fructose(None) 179.0560541 6.66957052 InHouse
Glucose(None) 179.0560172 6.795258927 CD*,*InHouse*,*InHouse
D-(-)-Fructose*,*Hexose(None) 179.0560469 7.194700975 CD*,*CD
D-(-)-Fructose*,*Hexose(13C_1) 180.0595525 7.1851871 CD*,*CD
Gluconic acid(None) 195.0510027 1.098382045 CD*,*CD
Citrulline(None) 174.0884266 1.14463666 CD*,*InHouse
6-Phosphogluconate(6PG)(None) 275.0166722 8.004011747 CD*,*CD*,*InHouse
6-Phosphogluconate(6PG)(13C_1) 276.0203151 8.01669118 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
D-Glucose-6-Phosphate(G6P)(None) 259.0216338 7.899470711 InHouse
D-Fructose-6-Phosphate(F6P)(None) 259.0218997 7.6267119 CD*,*InHouse
D-fructose-1,6-bisphosphate (F1, 6BP)(None) 338.9883164 8.38431434 CD*,*CD*,*InHouse
D-fructose-1,6-bisphosphate (F1, 6BP)(13C_1) 339.9918359 8.38092546 CD*,*CD*,*InHouse
Sorbitol(None) 181.0716688 6.5147026 InHouse
Glycerophosphoglycerol(None) 245.0430109 1.098606505 CD
2,4-Dinitrophenol(None) 183.0046191 16.783395 CD
3-Hydroxypicolinic acid(None) 138.0196935 15.74394584 CD
3-Hydroxypicolinic acid(13C_1) 139.0231076 15.7187752 CD*,*CD
4-nitrocatechol(None) 154.0145236 13.80576613 CD
Benzenol(None) 93.03445382 15.59438928 CD
cis-Aconitate(None) 173.009153 5.433334214 CD*,*CD*,*InHouse
cis-Aconitate(13C_1) 174.012478 5.435894789 CD*,*CD*,*InHouse
cis-Aconitate(13C_2) 175.0157757 5.438862188 CD*,*CD*,*InHouse
cis-Aconitate(13C_3) 176.019231 5.427172078 CD*,*CD*,*InHouse
cis-Aconitate(13C_4) 177.0223842 5.436172405 CD*,*CD*,*InHouse
cis-Aconitate(13C_5) 178.0259158 5.440027454 CD*,*CD*,*InHouse
Glucuronolactone*,*Vitamin C(None) 175.0247851 5.224999288 CD*,*CD
Glucuronolactone*,*Vitamin C(13C_1) 176.0283011 5.2679768 CD*,*CD
Citrate(None) 191.0197613 2.571618636 CD*,*CD*,*InHouse
Isocitrate(None) 191.0196363 1.86 InHouse*,*InHouse
Citrate(13C_1) 192.0230003 2.590609775 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Isocitrate(13C_1) 192.0229041 1.86 InHouse*,*InHouse
Citrate(13C_2) 193.0261323 2.5687978 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Isocitrate(13C_2) 193.0260045 1.86 InHouse*,*InHouse
Citrate(13C_3) 194.0293796 2.666618856 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Isocitrate(13C_3) 194.0295719 1.86 InHouse*,*InHouse
Isocitrate(13C_4) 195.0326784 1.86 InHouse*,*InHouse*,*InHouse*,*InHouse*,*InHouse
Citrate(13C_4) 195.0326752 2.67158176 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Citrate(13C_5) 196.0365121 2.668284367 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
Isocitrate(13C_5) 196.0364989 1.86 InHouse*,*InHouse
2-(2-oxomorpholino)acetic acid(None) 158.0458649 1.31906619 CD
N-Acetylaspartic acid(None) 174.0408145 6.661914067 CD*,*CD
N-Acetylaspartic acid(13C_3) 177.0504035 6.6544684 CD*,*CD
N-Acetylaspartic acid(13C_4) 178.0540046 6.6582558 CD*,*CD
Histidine(None) 154.0622058 8.692412 CD*,*CD*,*InHouse
N-Acetyl-L-glutamic acid(None) 188.05649 5.69918772 CD*,*CD*,*InHouse
N-Acetyl-L-glutamic acid(13C_1) 189.059873 5.695097 CD*,*CD*,*InHouse
N-Acetyl-L-glutamic acid(13C_3) 191.0657461 5.7222073 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
N-Acetyl-L-glutamic acid(13C_5) 193.0728893 5.708273889 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
N-Acetyl-L-glutamic acid(13C_7) 195.0795226 5.7064934 CD*,*CD*,*InHouse*,*CD*,*CD*,*InHouse
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(None) 236.0235488 1.4040941 CD*,*CD
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(13C_3) 239.0331446 1.3883154 CD*,*CD*,*CD*,*CD
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid(13C_4) 240.0365158 1.3930714 CD*,*CD*,*CD*,*CD
Asp-Ala(None) 203.0671382 1.312052883 CD
D-gamma-Glu-Gly(None) 203.0671637 6.24616275 CD
D-gamma-Glu-Gly(13C_2) 205.07323 6.254267 CD
Asp-Ala(13C_5) 208.0840466 1.2933866 CD*,*CD
3-Methyladipic acid(None) 159.0663165 12.15024577 CD*,*CD
2-(acetylamino)-4-(methylthio)butanoic acid*,*Acetyl-L-methionine(None) 190.0543679 4.463488438 CD*,*CD
2-(acetylamino)-4-(methylthio)butanoic acid*,*Acetyl-L-methionine(13C_2) 192.0606324 4.4625305 CD*,*CD*,*CD*,*CD
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid*,*Calystegine C1(None) 190.0720049 5.42555208 CD*,*CD
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid*,*Calystegine C1(13C_1) 191.0753326 5.4221759 CD*,*CD
3-Hydroxyheptanoic acid(None) 145.0870159 15.64274018 CD
3-Hydroxyheptanoic acid(13C_1) 146.0903431 15.60077013 CD*,*CD
2,3,4,5,6,7-Hexahydroxyheptanoic acid(None) 225.061348 7.20334403 CD
2,3,4,5,6,7-Hexahydroxyheptanoic acid(13C_1) 226.0645617 7.1932117 CD
1-Deoxy-1-(methylamino)hexitol(None) 194.1034431 4.5117876 CD
2,6-Dichloro-4-(trifluoromethyl)aniline(None) 227.9603524 5.050535647 CD
2,6-Dichloro-4-(trifluoromethyl)aniline(13C_5) 232.9767806 5.051172811 CD
Quinolinic Acid(None) 166.0145377 15.7924974 CD
Quinolinic Acid(13C_1) 167.0180833 15.765807 CD*,*CD
5-Hydroxy-2-nitrobenzoic acid(None) 182.0095547 14.82651827 CD
Dinitro-ortho-cresol(None) 197.0200203 17.66595744 CD
4-Hydroxybenzaldehyde(None) 121.0295283 11.99691982 CD
4-Hydroxybenzaldehyde(13C_1) 122.0329093 11.978756 CD
Salicylic acid(None) 137.0243922 15.59389789 CD*,*InHouse
Salicylic acid(13C_1) 138.0276477 15.677977 CD*,*InHouse
3-Hydroxyanthranilic acid(None) 152.0353148 17.14148647 CD*,*CD*,*CD
3-Hydroxyanthranilic acid(13C_1) 153.0388052 17.10474675 CD*,*CD*,*CD
1-Oxo-1,2,4-butanetricarboxylic acid(None) 203.020493 1.0658254 CD
1-Oxo-1,2,4-butanetricarboxylic acid(13C_4) 207.0332471 1.0682566 CD
1-Oxo-1,2,4-butanetricarboxylic acid(13C_5) 208.0371118 1.070281933 CD
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-carboxylate(None) 200.0562549 5.1228067 CD
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-carboxylate(13C_3) 203.0663973 5.1251651 CD
2-Methyl-2-propanyl 2,5-dioxo-1,3-oxazolidine-3-carboxylate(13C_5) 205.0725262 5.1228067 CD
2-Acetamido-2-deoxy-D-gluconolactone(None) 218.0668266 6.480184286 CD
2-Acetamido-2-deoxy-D-gluconolactone(13C_1) 219.0700236 6.4485432 CD*,*CD
2-Acetamido-2-deoxy-D-gluconolactone(13C_5) 223.0833823 6.4574341 CD*,*CD
Suberic acid(None) 173.0818935 13.85777641 CD*,*CD
Suberic acid(13C_1) 174.0852646 13.8413638 CD*,*CD*,*CD*,*CD
(2E)-4,5,7-Trihydroxy-2-octenoic acid(None) 189.0767349 13.5999076 CD
3-Hydroxyoctanoic acid*,*Methyl 3-hydroxyheptanoate(None) 159.1026421 16.26609511 CD*,*CD
3-Hydroxyoctanoic acid*,*Methyl 3-hydroxyheptanoate(13C_1) 160.1060379 16.250005 CD*,*CD
2,3,4,5,6,7,8-Heptahydroxyoctanal(None) 239.0768999 7.214069736 CD
2,3,4,5,6,7,8-Heptahydroxyoctanal(13C_1) 240.080255 7.1875433 CD*,*CD
Methyl 3,5-dinitrosalicylate(None) 241.0103329 4.222437576 CD*;*CD
3-Methyl-4H-furo[3,2-c]pyran-4,6(7H)-dione(None) 165.0191646 7.7955028 CD
Phthalic acid(None) 165.0192467 6.693780756 CD
Terephthalic acid(None) 165.0192868 12.21397343 CD
Terephthalic acid(13C_1) 166.0222221 12.240632 CD*,*CD
Phthalic acid(13C_8) 173.0455818 6.6513131 CD
3-Methyl-4H-furo[3,2-c]pyran-4,6(7H)-dione(13C_8) 173.0454642 7.8002195 CD
2-Amino-6-methylsulfonylbenzothiazole(None) 226.9948469 4.73112795 CD
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(None) 231.0143741 2.5630235 CD
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_3) 234.0244946 2.5712707 CD
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_4) 235.0275194 2.6329138 CD
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_5) 236.0321703 2.5842229 CD
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_7) 238.0382877 2.5968311 CD
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinate(13C_8) 239.0412873 2.6015457 CD
2,6-Dimethylbenzenesulfonyl Chloride(None) 202.9940951 4.22145945 CD
2,6-Dimethylbenzenesulfonyl Chloride(13C_4) 207.0080025 4.2419036 CD
4-Pyridoxic acid*,*5-pyridoxic acid(None) 182.0459113 15.39110943 CD*,*CD
DL-p-Hydroxyphenyllactic acid(None) 181.0505163 10.93365968 CD*,*InHouse
DL-p-Hydroxyphenyllactic acid(13C_8) 189.0765268 10.916095 CD*,*InHouse
Pseudouridine(None) 243.0617056 5.9088811 CD*,*InHouse
U,(Uridine)(None) 243.0619167 5.317884968 CD*,*CD*,*InHouse
U,(Uridine)(13C_3) 246.0721182 5.2821854 CD*,*CD*,*InHouse
U,(Uridine)(13C_5) 248.0787966 5.323083289 CD*,*CD*,*InHouse
2-(Hydroxymethyl)-5-methoxy-4-methyl-1,3-benzenediol(None) 183.0661934 13.81836932 CD
2-(Hydroxymethyl)-5-methoxy-4-methyl-1,3-benzenediol(13C_1) 184.0695633 13.790291 CD*,*CD
Uridine 5'-diphosphate (UDP)*,*UDP(None) 402.9943291 7.7766447 CD*,*InHouse
Uridine 5'-diphosphate (UDP)*,*UDP(13C_1) 403.998119 7.7875895 CD*,*InHouse
Uridine 5'-diphosphate (UDP)*,*UDP(13C_3) 406.0040081 7.7823323 CD*,*InHouse
5-CMP*,*CMP(None) 322.0443965 1.5906062 CD*,*InHouse
5-CMP*,*CMP(13C_1) 323.0472752 1.5534085 CD*,*InHouse*,*CD*,*InHouse
cis-2-Carboxycyclohexyl-acetic acid(None) 185.081913 13.29035367 CD
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-2,4(1H,3H)-pyrimidinedione(None) 482.9605647 1.388371562 CD
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-2,4(1H,3H)-pyrimidinedione(13C_3) 485.9700784 1.385634044 CD
1-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-2,4(1H,3H)-pyrimidinedione(13C_5) 487.9776636 1.387863847 CD
CDP(None) 402.0105692 1.198309771 InHouse
CTP(None) 481.9763913 1.1512144 InHouse
9-Oxononanoic acid(None) 171.1026226 15.59027368 CD
9-Oxononanoic acid(13C_1) 172.1059638 15.61683788 CD
Azelaic acid(None) 187.0975351 15.46357496 CD*,*CD*,*InHouse
Azelaic acid(13C_1) 188.1008994 15.50104 CD*,*CD*,*InHouse
8-Amino-7-oxononanoic acid(None) 186.1135139 13.30646987 CD*,*CD
8-Amino-7-oxononanoic acid(13C_1) 187.1168489 13.266417 CD*,*CD*,*CD*,*CD
N-[(2S)-2-Hydroxypropanoyl]-L-leucine(None) 202.1083383 13.65454654 CD
Pantothenic acid(None) 218.1031621 4.807033173 CD*,*InHouse
3-Hydroxy-3-propylhexanoic acid(None) 173.1183043 17.17695747 CD
3-Hydroxy-3-propylhexanoic acid(13C_1) 174.1215842 17.233878 CD
Methyl 2-(dimethoxymethyl)-3-methylbutanoate(None) 189.113244 15.08903847 CD
Indole-3-aldehyde(None) 144.045569 15.11472469 InHouse
4-Hydroxyphenylpyruvic acid(None) 179.0350023 16.07343718 CD*,*CD
4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid(None) 179.0350245 14.07724815 CD
Phosphoric acid(None) 96.96957397 7.747676 CD
Pyrophosphoric Acid(None) 176.9358793 7.7429616 CD*,*CD
METABOLITES_END
#END