#METABOLOMICS WORKBENCH xz336_20240729_095642 DATATRACK_ID:5045 STUDY_ID:ST003362 ANALYSIS_ID:AN005506 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 HILIC
CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000
CH:COLUMN_NAME SeQuant ZIC-cHILIC (150 x 2.1mm, 3 um)
CH:SOLVENT_A 100% water; 10 mM ammonium acetate (pH 3.25)
CH:SOLVENT_B 100% acetonitrile
CH:FLOW_GRADIENT 0 min, 95% B; 0 to 5 min, 95% B to 35% B; 5 to 6 min, 35% B; 6.0 to 6.1 min, 35%
CH:FLOW_GRADIENT B to 5% B; 6.1 to 23 min, 5% B; 23.0 to 23.1 min, 5% to 95% B.
CH:FLOW_RATE 0.3 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 POSITIVE
MS:MS_COMMENTS FullMS data was collected under negative mode. XCMS software was used for
MS:MS_COMMENTS spectrum deconvolution and MetSign software for metabolite identification,
MS:MS_COMMENTS cross-sample peak list alignment, normalization, and statistical analysis.To
MS:MS_COMMENTS identify metabolites, 2DLC-MS/MS data was first matched to our in-house database
MS:MS_COMMENTS that contains parent ion m/z, MS/MS spectra, and retention time of authentic
MS:MS_COMMENTS standards. Threshold for spectral similarity was set ≥ 0.4, while thresholds
MS:MS_COMMENTS of retention time difference and m/z variation window were respectively set ≤
MS:MS_COMMENTS 0.15 min and ≤ 5 ppm. 2DLC-MS/MS data without a match with the metabolites in
MS:MS_COMMENTS the in-house database were further analyzed using Compound Discoverer software
MS:MS_COMMENTS (v 2.0, Thermo Fisher Scientific, Germany), where MS/MS spectra similarity score
MS:MS_COMMENTS threshold was set ≥ 40 with a maximum score of 100.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Counts
MS_METABOLITE_DATA_START
Samples U251_Control_1_POS U251_Control_2_POS U251_Control_3_POS U251_Control_4_POS U251_Pimozide_1_POS U251_Pimozide_2_POS U251_Pimozide_3_POS U251_Pimozide_4_POS
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
(+)-Allopumiliotoxin 267A(None) 70590.99867 54900.86641 72907.3117 81504.90502 57407.42757 55392.56177 76240.50622 70710.36904
(+)-Prosopinine(13C_1) 0 0 0 0 0 43334.05838 0 0
(+)-Prosopinine(13C_8) 0 415871.3372 610796.3852 0 0 450297.5343 0 0
(+)-Prosopinine(13C_18) 114450.1472 0 105246.202 0 0 0 0 112063.1833
(+)-Prosopinine(None) 242222.8335 194811.8487 221660.7329 123895.4018 200187.1929 0 274787.3838 0
(10E,12E)-9,14-Dihydroxy-10,12-octadecadienoic acid*,*9,10-DiHODE(None) 391371.7094 613961.6009 1014875.778 879379.0088 701581.8455 675762.0133 703993.767 996368.344
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate(13C_8) 498564.7575 0 638556.7867 465164.9345 534785.1995 291376.8704 0 705881.6243
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate(None) 747897.8883 410346.4977 423668.6153 417954.6991 399640.0386 366369.0713 391847.0369 750879.7707
(1Z,5Z)-1,5-Cyclooctadiene(13C_1) 0 0 0 0 0 0 0 18303.6256
(1Z,5Z)-1,5-Cyclooctadiene(None) 1380435.343 1451907.328 1118024.847 1075641.666 914679.3862 1010345.016 1188863.818 1062704.594
(2E,4E,7E)-2,4,7-Decatrienoic acid*,*(2E,6E,8E)-2,6,8-Decatrienoic acid(None) 0 4605813.848 1142785.415 0 5670093.466 750427.9409 784535.4513 0
(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(13C_1) 0 503002.6132 0 0 0 60293.57993 458455.8563 0
(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(None) 16685721.42 13055637.68 17552112.29 10840669.26 17575966.38 16454407.98 13640867.68 16649804.06
(2E,6E,8E)-2,6,8-Decatrienoic acid(13C_1) 0 0 0 0 98768.94199 0 0 290542.5105
(2E,6E,8E)-2,6,8-Decatrienoic acid(None) 0 3556355.073 1328667.927 3460941.308 2303911.965 4290317.038 3303705.045 0
(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(13C_1) 0 0 0 0 0 0 1470.760192 0
(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(None) 391748.4029 840666.9262 359837.3401 440881.652 365757.8298 843050.5603 272606.7333 549618.1116
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Tridecynoic acid*,*5-Methyl-2-octyl-3(2H)-furanone(13C_1) 0 0 8054.75123 0 0 0 0 0
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Tridecynoic acid*,*5-Methyl-2-octyl-3(2H)-furanone(13C_3) 114126.744 0 0 23389.28655 24417.19255 26467.78016 0 0
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Tridecynoic acid*,*5-Methyl-2-octyl-3(2H)-furanone(None) 1094114.942 1123086.801 589158.9427 1178618.87 1104602.612 1010837.278 1185378.543 773780.253
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate(None) 6012801.741 5471548.934 5882996.739 4320864.096 6361355.999 7329556.792 7225983.345 8397082.302
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate(13C_1) 12300.92295 0 29000.84562 47120.28473 44183.97 59724.03549 50396.82812 49294.27988
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate(None) 473619.3879 723400.3236 453074.9781 487764.3445 472350.5517 261797.4447 485382.6686 314247.9896
(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one(None) 3948262.709 3097886.136 1503464.425 4278786.67 4898943.636 4663928.734 2447811.557 3521571.222
(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(13C_1) 0 0 2473.413026 0 0 0 0 0
(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(None) 613874.6812 496587.9689 1403130.546 2005230.92 1649762.716 502425.7652 0 633476.7298
(6a-Methoxyoctahydro-2H-pentaleno[1,6-bc]furan-4-yl)methanol(None) 425369.3173 1118299.927 791186.2371 640210.7749 565255.1994 508546.513 562099.2952 1246721.371
(6Z,9S,10E,12Z)-9-Hydroxy-6,10,12-hexadecatrienoic acid*,*6-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}hexanoic acid*,*Methyl 2-[(4aS,8R,8aR)-4a,8-dimethyl-7-oxodecahydro-2-naphthalenyl]propanoate(None) 819507.1686 950580.6279 279244.7771 450168.0029 354199.3478 606654.1414 268956.9072 291511.7406
(6Z,9S,10E,12Z)-9-Hydroxy-6,10,12-hexadecatrienoic acid*,*6-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}hexanoic acid*,*Methyl 2-[(4aS,8R,8aR)-4a,8-dimethyl-7-oxodecahydro-2-naphthalenyl]propanoate(13C_3) 1230186.298 1201297.156 1350726.471 1220119.946 1261840.433 1126089.073 1265575.746 1297924.738
(9Z)-9-Octadecenamide(None) 738230.2138 758907.2467 773428.9858 409446.5831 774033.5074 768009.9586 604501.9734 912750.2165
(9Z,12Z)-N-Hydroxy-9,12-octadecadienamide(None) 547470.4322 516332.8733 385394.5937 389133.6294 603346.8912 515804.9263 418294.195 392212.666
(E,E)-2,4-Heptadienal*,*trans,trans-2,4-Heptadienal(None) 0 791840.162 7955566.42 7362714.871 3063886.687 4634879.038 7781278.8 8408228.846
(S)-2-Amino-6-oxohexanoate(None) 194917.2212 260544.6768 165829.2982 175686.9835 173423.1802 374550.0248 111289.1482 352222.9267
(Triethoxymethoxy)ethane*,*Tripropylene glycol(13C_1) 393220.3019 0 102543.1103 0 89225.83171 172117.9882 16951.16878 0
(Triethoxymethoxy)ethane*,*Tripropylene glycol(None) 4567316.63 3646788.327 4521959.9 4521937.184 4623351.522 3529158.586 3912515.8 5465393.196
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(13C_1) 0 0 0 447494.5179 0 0 0 0
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(None) 2725620.059 2818283.88 4198606.002 1159342.06 1761081.12 3931940.827 0 0
1,3-Dicyclohexylurea(13C_1) 91043.80696 53337.69691 189344.8738 26896.65191 0 0 0 97763.7002
1,3-Dicyclohexylurea(None) 2949493.755 2975610.931 4765830.787 3868092.457 4514223.036 4012600.783 3443308.851 3675248.649
1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-propenyl)-benzene(13C_8) 0 102478.8465 45501.88313 0 20923.92582 27418.9695 0 0
1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-propenyl)-benzene(None) 673855.5376 657491.6597 610137.6372 785856.6319 568868.8559 345938.446 738568.3875 434244.6417
1-[(1Z)-octadec-1-enyl]-sn-glycero-3-phosphoethanolamine(None) 303650.4131 268058.85 622568.2185 245906.5706 417226.9162 485003.4921 605485.9363 394240.1275
1-[(3a'R,6'S,6a'S)-4',4'-Dimethylhexahydro-2'H-spiro[1,3-dioxolane-2,1'-pentalen]-6'-yl]ethanone(None) 670739.7735 0 3856247.422 3196080.819 1494739.257 0 1359468.002 2009548.624
1-[(3a'R,6'S,6a'S)-4',4'-Dimethylhexahydro-2'H-spiro[1,3-dioxolane-2,1'-pentalen]-6'-yl]ethanone(13C_3) 370947.0408 530021.8184 570542.1302 532330.2473 510090.2552 288655.7951 541080.3784 455770.379
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine(None) 184424.4545 90994.92021 148584.3812 181832.8688 358582.444 878545.7231 421403.468 252545.4078
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_3) 0 0 0 0 0 0 0 48829.5933
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(None) 0 8012851.03 13022258.82 7229961.486 6244387.743 9303175.284 0 0
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_4) 0 206064.1893 324512.1362 87114.92659 120544.6192 262024.9247 0 0
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_1) 3352899.337 56825.21167 0 0 37851.86976 31138.17782 5853476.638 2998878.169
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_2) 138390.4178 1700728.286 3534346.918 1356618.6 1750464.042 1608593.379 1988422.484 463009.8094
10-Undecenoic acid(None) 384113.2761 440555.4528 574607.3217 643389.4884 416692.0858 345837.8532 578363.1738 506948.9931
11-Nitro-1-undecene(13C_1) 61571.76271 0 0 0 0 75114.65623 45430.52875 7738.002333
11-Nitro-1-undecene(None) 871193.8356 1530940.859 1266538.221 2667648.335 1806323.072 591991.7233 1152682.876 1161077.294
13S-hydroxyoctadecadienoic acid(13C_1) 0 225593.7322 7611.288336 20694.05797 0 193721.2533 0 0
13S-hydroxyoctadecadienoic acid(13C_11) 184375.3868 366673.4808 123602.0483 279236.4577 663604.6282 0 599095.5666 0
13S-hydroxyoctadecadienoic acid(None) 2732728.769 2609525.816 3796120.62 3066868.766 3627596.814 2033208.378 3058365.284 3564155.422
15-Crown-5(None) 1593954.32 2842147.126 1404750.001 1441601.57 1277897.397 1519475.955 3003864.181 1548861.003
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine(None) 3048885.524 2856641.717 3175367.156 2866617.128 2049010.428 2287014.446 2348655.491 2473007.487
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine(13C_2) 475885.1404 404270.0402 461320.22 461323.7725 368915.0008 406831.0343 500211.2617 398554.4731
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine*,*1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine(13C_4) 3843909.136 4126296.962 4098394.746 4283060.171 6055022.236 5495591.472 5594381.12 5445559.055
1-arachidonoyl-sn-glycero-3-phosphoethanolamine(None) 117687.4449 74643.72825 110499.8688 104934.1859 85400.98071 150396.7442 109500.7038 88934.40614
1-Methyl-L-histidine/3-Methyl-L-histidine*,*1-Methyl-L-histidine/3-Methyl-L-histidine*,*3-Methyl-L-histidine(None) 0 1142634.048 218439.0545 873598.1385 368792.8422 0 0 0
1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hydroxy-sn-glycero-3-PE(13C_1) 0 4706.950721 0 0 8021.035399 16591.94623 10555.27502 517.6303593
1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hydroxy-sn-glycero-3-PE(None) 590021.2414 687938.7861 998576.0371 470689.3601 675959.7465 1442310.335 2024837.248 1017244.471
1-Piperideine-2-carboxylate(None) 1011368.31 932494.11 922370.5547 496309.5288 1059211.685 1166409.013 777709.3784 1399694.756
1-Piperideine-2-carboxylate(13C_3) 1036298.886 836951.1693 543387.0899 869083.2672 871482.3885 830882.6098 475777.5391 840139.892
1-pyrroline(13C_1) 31109.64457 0 18381.81805 0 1901148.177 0 0 0
1-pyrroline(13C_3) 0 63418.66771 0 0 228050.6319 151302.3857 271446.0623 205844.2807
1-pyrroline(None) 49467299.15 58456086.32 54779836.49 51812816 38833156.44 49059974.43 55633224.83 59959382.02
1-pyrroline(13C_2) 803961.3343 270481.5354 689615.1277 568791.9045 717568.9536 557374.6609 1106528.627 1235192.257
1-pyrroline(13C_4) 11557851.19 11841569.96 11792210.15 13737177.8 15450080.43 19895413.52 15686803.55 20607905.66
1-Stearoyl-2-hydroxy-sn-glycero-3-PE(13C_1) 0 0 14363.8187 0 2509.286051 0 0 0
1-Stearoyl-2-hydroxy-sn-glycero-3-PE(None) 588604.2108 992136.0201 1404630.715 725409.0615 1126772.748 1828604.622 1918377.553 1261055.396
2-(Bromomethyl)-1,3-butadiene(None) 0 0 29991074.1 22480798.44 0 0 28096037.51 0
2-(Bromomethyl)-1,3-butadiene(13C_1) 0 58891.08821 628851.5087 145560.3573 0 0 0 0
2-(Diethylamino)ethanol(None) 0 0 0 0 0 1937955.662 0 0
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one*,*Norephedrine(None) 0 90201.74055 317887.234 433788.2017 507316.7038 461576.9705 567225.9083 495809.1166
2,6-DIPHENYLPYRIDINE(None) 185393.8449 132820.1042 205562.7784 152960.3995 185221.6453 131285.6833 156957.9339 140825.7385
2-Aminoacetophenone*,*1MVR(None) 9737952.623 14393260.24 14191680.03 15889094.48 17228143.83 15244410.9 9413737.361 8499627.008
2-Aminoprop-2-enoate(13C_1) 11624.43307 0 0 12748.06232 0 0 0 0
2-Aminoprop-2-enoate(13C_2) 56623.45104 37479.78668 0 63771.6577 19944.15684 39647.49442 0 56311.92291
2-Aminoprop-2-enoate(None) 1011681.68 1032756.427 1117071.018 1138639.375 486744.9049 762322.0647 762718.1683 737380.7299
2-Aminoprop-2-enoate(13C_3) 778017.9428 779462.0884 624957.3685 823648.559 469458.1594 668883.3829 723776.3093 694714.5256
2-Hexenoylcarnitine(13C_1) 30132.57879 0 340018.4881 0 0 481478.5545 0 0
2-Hexenoylcarnitine(None) 4164593.638 4770784.367 4735082.261 4198925.8 4691714.063 4292684.197 7237078.882 4558277.083
2-Hydroxy-2-methylbutyronitrile(None) 6953227.986 7325219.227 7971894.891 8153178.805 9102689.246 6585309.938 8755069.62 8779198.169
2-Hydroxycinnamic acid(None) 16047617.63 14915366.35 14767216.07 16607685.83 18081944.59 10109027.09 10011701.23 9028152.929
2-Hydroxycinnamic acid(13C_3) 475246.6338 334183.3515 284036.6235 392048.432 398077.4611 327863.116 286036.6565 455898.2121
2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-4-Hydroxy-3-oxocyclohexanecarboxylic acid(13C_1) 318129.5672 0 0 0 0 0 0 336110.4897
2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-4-Hydroxy-3-oxocyclohexanecarboxylic acid(None) 5736393.103 15809089.45 26801634.52 28578326.09 34263671.75 17481812.4 21009604.33 7376216.122
2-Methyl-4-pyrimidinamine(None) 18113626.94 17343320.49 23207104.77 24424151.38 23402563.02 28416891.75 28367463.53 29172436.52
2-Methyl-4-pyrimidinamine(13C_1) 1021466.761 1068453.485 993450.2371 1059454.14 1385801.543 1425309.334 1472892.132 1375237.846
2-Methylthiazolidine(None) 9178236.5 8228123.023 10298911.38 9142780.833 8791417.275 10983466.96 12650940.91 11704025.9
2-Methylthiazolidine(13C_1) 239163.8569 394201.1662 344835.7126 379376.9742 306107.274 468056.8431 496277.5627 487375.5771
2-Phenylethylamine(None) 26515677.3 24279438.9 23633572.79 25047530.64 23140414.17 23523800.34 24720724.94 26189196.36
3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)heptanoic acid(13C_1) 166597.7065 6033.671738 0 38513.49401 51835.24071 65947.5858 199859.6454 0
3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)heptanoic acid(None) 2108395.633 2339422.582 3455585.25 3324283.265 3324560.99 2454713.847 2483607.583 3191650.092
3-(1-Methyl-1H-pyrrol-2-yl)pyridine(13C_1) 382869.1669 415652.6157 0 119611.4716 444672.033 49352.4779 286741.0425 0
3-(1-Methyl-1H-pyrrol-2-yl)pyridine(None) 3123569.068 2600268.273 2559648.04 2858658.343 2562463.846 3092160.377 1710800.956 3342521.877
3,4-dehydrothiomorpholine-3-carboxylic acid(13C_1) 0 0 3295969.108 666333.8433 7986748.922 7809925.834 2545828.31 5065156.874
3,4-dehydrothiomorpholine-3-carboxylic acid(None) 119386604.9 137479605.9 59956891.4 130346540.7 135481289 127875414.2 53489287.78 54793598.11
3,7-Dimethyl-1,2,3-octanetriol(13C_1) 0 0 16688.93623 0 237777.9354 0 285691.4283 0
3,7-Dimethyl-1,2,3-octanetriol(None) 2408961.41 2058895.109 2161889.109 2527871.241 3190297.637 2185652.244 2153582.614 3587960.498
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate(13C_1) 15172.34584 12569.71835 85831.07459 94696.70769 0 22236.34401 13078.74064 0
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate(None) 0 958443.9447 261556.8843 209053.1808 1248619.199 197865.5129 781794.1998 265624.0092
3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate(None) 691998.7828 167296.7389 311946.8411 388721.3767 462134.1613 249469.6787 321227.1268 179690.4293
3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate*,*3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate(13C_1) 0 28332.61162 29206.66626 0 0 12498.81993 0 39434.80806
3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic acid(13C_1) 0 0 0 0 0 33819.4805 0 0
3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic acid(None) 603094.0719 894858.6965 1042676.46 1038275.854 1166663.323 568143.4558 801468.8726 1025017.643
3-Aminobutanoic acid (BABA)*,*DL-2-Aminobutyric acid(None) 53162.63651 0 24619.33297 0 0 0 0 0
3-BHA(None) 1498822.887 0 628103.1238 0 291298.7956 373556.3595 445424.7235 136257.5046
3-Dehydrosphinganine(None) 160941.3704 288043.2844 440111.7878 147841.7146 304723.0819 484204.3113 431923.6712 403751.8223
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate(13C_1) 0 0 45376.95817 0 0 0 0 0
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate(None) 0 0 2024292.488 0 3087016.7 0 0 0
3-Hydroxyindolin-2-one(None) 9147631.58 6160645.437 8863491.336 7286407.617 2986503.534 7193479.898 7573160.421 10849161.86
3-Hydroxypyridine(None) 1613373.668 835291.5164 1078236.854 1255257.362 1098524.7 1493708.566 1250679.976 1306437.759
3-Indoleacetamide(13C_1) 4119.960691 0 0 0 2946.832964 0 0 0
3-Indoleacetamide(None) 1487670.939 1642973.439 976941.2075 2090668.296 2028560.364 1738100.483 777850.5746 1452433.85
3-Isopropyl-2,5-piperazinedione(None) 11265624.63 9157735.981 4474913.933 12405409.63 9150696.537 14990608.66 4622559.547 9350416.375
3-Methylsulfolene(None) 55429499.41 43510353.96 44851739.48 47020779.16 52895561.82 58387959.07 59876899.35 64053377.22
3-oxopalmitic acid(None) 72859.91511 85409.00716 80928.38503 29291.54036 29510.35522 52099.29457 94684.25509 27409.04263
3-Oxotetradecanoic acid(None) 17033.09329 17623.95353 36613.09946 30458.3811 0 12801.52796 24557.24763 34239.72393
3-Phospho-D-glyceric acid(None) 471116.3562 939672.4971 1419309.934 883299.5805 468444.3071 659556.938 1723940.827 1402684.554
3-Phospho-hydroxypyruvate(13C_2) 66123.52751 244747.3529 0 69482.29208 88908.20704 0 88739.04534 67352.39098
3-Phospho-hydroxypyruvate(None) 17408605.56 16256361.11 16487483.21 17188416.34 16081816.91 16877854 16905160.01 16443344.98
3-Thiomorpholinecarboxylic acid(13C_1) 0 0 0 97222.58368 1681380.133 0 0 1530594.161
3-Thiomorpholinecarboxylic acid(None) 29693002.02 35464166.13 28926236.64 17340364.96 30720479.8 47149823.18 46668127.87 38632714
3-Tropanol(13C_1) 0 9454.792401 0 0 434.9449846 12010.09737 0 0
3-Tropanol(None) 1406792.501 4557087.256 25201377.95 2820271.009 1241675.684 1483257.796 1267025.432 4122925.913
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*,*Nafenopin(13C_1) 0 0 0 0 0 0 0 26919.65801
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*,*Nafenopin(None) 250057.9113 154842.2801 253599.3967 269918.9711 251800.6565 231483.4452 125965.3075 132553.1698
4,7-Dioxooctanoic acid(13C_1) 54790.58102 0 0 0 0 0 0 0
4,7-Dioxooctanoic acid(None) 0 947516.1433 1251856.619 1375547.097 1726208.83 1488821.745 1657341.471 1227233.338
4-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}butanoic acid(None) 1191409.152 1159890.71 1117718.261 1147745.503 1091865.334 965104.2577 1305634.986 1172330.213
4-Aminobutanoate*,*D,L-alpha-Aminoisobutyric acid(None) 1322025.276 2514965.952 1898232.785 26380413.55 1230214.609 1186106.708 5685295.294 1333525.317
4-Guanidinobutyric acid(None) 4372425.987 3831941.837 3149278.241 4053787.733 8855261.137 3568193.888 2991400.405 2970794.387
4-Isopropyl-3-methyleneoctahydro-2H-cyclohepta[b]furan-2-one(None) 585797.3859 636497.504 1135564.34 584307.2664 1064001.627 866171.7504 780494.9768 538679.5688
4-Methyl-5-thiazoleethanol(None) 1861491.681 1945655.27 1954010.39 1672130.592 1795009.38 1894023.001 1332264.876 1194634.389
5-ADP(None) 27538018.08 32264148.61 25083782.72 54434393.51 57135484.54 24536461.04 26409537.01 32972808.09
5-Aminopentanoate*,*L-(+)-Valine(None) 282799046.7 265465712.6 288287025.7 262452545.3 258780481.4 325120315.5 359598052.9 370891460.3
5-GDP*,*GDP(13C_1) 0 0 0 97478.07795 144962.1009 0 82359.94015 0
5-GDP*,*GDP(None) 327548.4176 905247.476 0 576700.9528 1013206.729 733934.3199 0 1190797.658
5-guanidino-3-methyl-2-oxopentanoic acid(13C_6) 0 0 0 0 590959.031 575819.6746 0 0
5-guanidino-3-methyl-2-oxopentanoic acid(13C_3) 155380.6456 80890.07776 0 151355.152 312463.8972 198553.4178 26347.78198 130457.8215
5-guanidino-3-methyl-2-oxopentanoic acid(None) 3285445.441 2030884.81 1039313.503 2292911.172 3383382.969 2084452.535 823151.0685 2092118.783
5-guanidino-3-methyl-2-oxopentanoic acid(13C_4) 1505037.263 1241874.657 568251.0416 1723800.716 2094147.119 1938787.275 737946.9991 1353581.222
5-guanidino-3-methyl-2-oxopentanoic acid(13C_5) 53983451.23 44900646.35 19491411.36 54336720.89 87536286.01 48093384.5 24895502.98 60178453.15
5-Isopropyl-3,4-dihydro-2H-pyrrole*,*Heptanonitril(None) 2802263.8 1917288.256 1283561.863 2634055.019 1655952.632 2674493.746 1333522.006 828276.303
5-Oxo-L-proline(None) 1468808.284 387486.1311 368983.0695 255549.0048 469796.663 817822.5803 483040.9597 795009.2468
5-Oxo-L-proline(13C_5) 456355.7726 330607.4329 566734.6929 356559.203 618334.6186 1080453.346 969539.0751 721949.0425
5'-S-Methyl-5'-thioadenosine(13C_1) 1962587.571 0 0 0 0 1268125.683 0 300451.7218
5'-S-Methyl-5'-thioadenosine(None) 15240657.97 12609057.76 5679918.103 14816706.88 21911760.1 15210420.34 6276204.715 8708516.208
6,9-Dioxodecanoic acid(None) 195788.0577 226330.4362 465922.5684 410889.677 0 250510.7387 538559.1329 463363.9635
6-Methylnicotinamide(13C_1) 0 2075584.525 0 649632.4208 0 4696008.972 1002493.141 1764228.562
6-Methylnicotinamide(None) 110538832.5 98142815.56 68766405.42 46200067.97 196222476.8 130820662.6 97133341.29 165785929.6
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane(13C_1) 0 0 0 0 0 417154.6178 58325.69672 0
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane(None) 7965397.967 8256651.926 8696126.231 6797925.816 9207424.745 5273345.713 7982649.334 7259967.692
7-Hydroxy-3a-methylhexahydro-1H-indene-1,4(2H)-dione(None) 0 1000122.343 0 1277870.141 704227.6916 1052634.14 606195.1121 0
7-Methyl-2,6,9,12-tetraoxahexadecane(13C_1) 121711.7399 312659.7735 669635.4396 255347.4891 760151.1518 449924.2727 412156.2047 0
7-Methyl-2,6,9,12-tetraoxahexadecane(None) 8730382.285 6777403.244 7639197.364 7158217.953 6999077.96 7868831.766 7108397.373 7429442.962
7-Methylguanine(13C_1) 83989.50653 60811.14331 84274.51244 0 86149.67804 106320.4772 138439.5131 148084.7747
7-Methylguanine(None) 2384518.908 1936950.007 2245919.094 1615956.522 2543048.642 2682896.219 3585390.709 3375837.961
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate(13C_1) 0 0 22057.95099 0 126996.5619 229176.8647 0 0
9,10-DiHODE(13C_11) 151279.7034 116341.3368 153144.5884 125181.508 188659.4478 119685.0197 146188.55 132777.6195
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_3) 0 0 0 0 13280.63796 0 0 0
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_6) 258717.3561 0 0 254354.2359 0 0 0 242375.8314
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_1) 8368.565633 0 0 0 49600.53302 0 126293.0025 20745.73011
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_7) 0 39319.77111 201103.4762 0 0 1661011.338 538786.0395 0
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(None) 1822824.937 2769378.489 1861768.582 2691074.842 1850767.546 2311022.014 1905376.545 2348325.122
Aceglutamide(13C_6) 0 0 0 0 58189.57797 0 0 101653.135
Aceglutamide(13C_2) 50901.66697 0 0 46352.23005 0 0 0 86104.41171
Aceglutamide(13C_4) 0 0 0 66483.08399 206320.9532 0 0 247950.2748
Aceglutamide(13C_3) 614259.0979 308164.5229 0 432854.3317 682846.7724 373405.0489 242155.8612 720253.6603
Aceglutamide(None) 4202873.189 2259375.906 1571828.931 3068857.796 3680186.249 1961720.98 1613432.532 4163032.105
Aceglutamide(13C_5) 4441756.067 2680835.38 1930672.206 4232890.426 8486790.902 4444288.11 3491728.629 9000754.839
acetic acid geranyl ester(13C_1) 47962.02821 0 0 5726.561281 0 0 18920.12251 56633.91581
acetic acid geranyl ester(None) 479516.5859 738320.644 718185.0319 672743.3867 862527.2665 516547.7665 703747.5643 492393.8858
Acetylcarnitine(None) 804327.3956 0 0 881510.6946 0 0 757618.6404 0
Acetylcarnitine(13C_1) 0 0 0 0 20307.95022 45649.92371 0 42979.73288
Acetylcholine(13C_1) 0 0 0 873394.9766 0 3684017.571 0 6283462.06
Acetylcholine(None) 79325085.25 73654384.79 121623984.9 42649881.29 84902777.26 101130717.4 163546290.7 102838512.8
Acetyl-L-carnitine(13C_1) 8990436.562 0 10032593.47 7346317.606 3570620.794 0 1304671.624 1713510.409
Acetyl-L-carnitine(None) 67585062.24 96912568.99 44094313.1 57667427.97 116010526 180018383.9 68494035.48 127111489.7
Acetyl-L-carnitine(13C_2) 574785.1207 1200000.487 2858362.06 3604308.328 3087756.827 6096764.889 7040383.069 3201980.986
Acetyl-L-methionine(None) 2916855.312 3182397.271 3077021.623 2955251.93 2280578.305 2937059.875 3055703.823 3068081.353
Adenine(None) 45956706.51 41649770.23 66715288.81 51287725.5 43043876.71 53182212.23 93293228.54 81617408.88
Adenine(13C_1) 2524524.065 2389107.314 3793269.393 2959675.283 2456846.976 3125212.505 5033103.768 4593090.546
Adenophostin B(None) 990047.9641 609948.0611 630717.3425 1591565.298 708116.2042 644111.5184 1144038.24 116590.6943
Adenosine(None) 288133618.7 248788963.6 301024786 278399783.4 311911981.5 293131044.7 367819987.6 313714197.3
ALA-GLU(13C_5) 0 0 0 34345.07471 112613.6456 77414.21158 0 620536.5702
ALA-GLU(None) 5173119.59 1687329.455 2519611.037 4718235.348 3980908.368 218801.6297 1999948.362 5095073.405
Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine)*,*m6A (1-Methyladenosine)*,*Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine)(13C_2) 329070.1509 0 36129.77905 306138.9205 318274.1748 272746.2609 0 363546.1275
Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine)*,*m6A (1-Methyladenosine)*,*Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine)(None) 3923184.676 4137581.523 7576871.822 3433938.929 10375535.9 12876277.01 15291600.43 16873510.41
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide(None) 402195.5399 352698.7261 601079.3105 489655.0836 472086.3649 319617.3371 467038.1176 253184.294
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide*,*arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide(13C_1) 390433.1396 13776.98571 0 120928.3112 397248.14 147151.4519 0 0
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide*,*arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide(13C_4) 434002.8234 190416.0854 459954.2469 18605.58205 341387.7961 0 163608.8952 590634.0067
Arginine(None) 270360896.2 288174322.8 306535243 318075944 325697524.8 242911269 365177699.8 398302426
Arginine(13C_1) 16658738.65 19167627.74 17401066.07 19701258.89 19537418.87 19114043.93 24442596.9 21771676.82
ascr#3(None) 230880.5121 112256.3078 202789.1147 147164.8986 162588.8071 157961.6664 191492.6669 176299.5762
Asparagine(None) 1064583.504 929029.0338 839533.7765 666203.5137 855671.794 1037772.863 1699252.985 1671078.391
benalaxyl(None) 0 30293.17365 39022.98853 0 72653.77891 28997.25923 43125.03086 79191.92498
Benzaldehyde(None) 415916.5783 435625.4333 470184.8729 473256.0843 484275.5862 426259.6733 273511.8794 257949.0212
benzylidenemethylamine*,*Indoline(13C_1) 0 0 0 2503182.487 0 0 0 0
benzylidenemethylamine*,*Indoline(None) 248074239.7 256175101.7 249718021 265291917.7 288478981.6 354745851.9 318359576 366188534.1
Bethanidine(None) 169119.7153 453042.7036 0 2611002.726 1588899.749 0 558350.5094 549927.4281
Biphenyl(None) 1082793 462926.4968 1108658.431 653982.3412 1195770.689 1299162.557 1095917.535 432447.9059
Butenylcarnitine(None) 10715.29987 15019.74738 18185.45583 0 25624.18697 0 19943.74274 0
Butopyronoxyl(None) 5478182.282 1692939.875 3103627.367 5349292.049 5460022.531 1018662.952 0 0
Butopyronoxyl(13C_8) 2167242.331 2044698.219 1415539.242 2255859.257 2178411.724 2091579.147 2210857.495 0
C (Cytidine)(None) 13931973.66 13743177.35 21475792.46 11751075.54 30120086.08 33967446.29 35584510.48 31402751.25
Caprolactam(13C_2) 0 0 934219.1363 0 0 0 1108404.603 0
Caprolactam(None) 791038913.8 863497021.4 1036833297 946922410.8 787859708.3 1267045925 1260201854 978507840.4
Carnosine(None) 299439.8279 270083.8699 280443.5479 245069.8805 259921.9882 356861.6382 265585.2946 472748.3651
Chloroquine(13C_4) 0 1165693.34 0 1201930.026 637894.8554 650190.8003 1708787.128 646351.1046
Chloroquine(13C_1) 0 93154434.56 5770069.586 159363255.5 5915954.189 153277698.9 9209959.674 114845716.3
Chloroquine(None) 2096877.684 467131689.9 30278622.1 798398894.6 30319390.69 770994578.7 48644659.68 579004450.7
Choline(13C_2) 0 0 0 0 0 123794.3118 0 111481.2104
Choline(13C_1) 0 30697558.41 0 12033047.83 0 0 32110692.99 0
Choline(None) 1824134921 1078365129 2841875580 1503016692 2324413764 3232706406 4269303613 3487539546
cis-Naphthalene dihydrodiol(13C_1) 118590.0045 10143.62295 16025.16697 0 0 69990.91068 0 0
cis-Naphthalene dihydrodiol(None) 1360671.309 1446716.764 1300279.109 1908201.854 1379003.325 1763498.333 1931533.338 1993982.11
CMP*,*5-CMP(13C_3) 0 0 0 0 0 0 0 19078.21171
CMP*,*5-CMP(13C_1) 0 0 0 38142.32644 0 498983.8324 370035.908 0
CMP*,*5-CMP(None) 19734464.42 25680471.46 25537795.06 22657726.22 30241677.6 26351821.77 37833590.39 35318879.02
Creatine(None) 236163200.1 256770284.6 231657687.9 193916865.6 194017842.2 294365081 294328266.3 300389273
Creatine(13C_1) 10462142.22 11416695.51 10002255.55 8480890.33 8404355.238 12934087.77 13240082.02 13450292.56
Creatinine(None) 18849610.91 17287752.17 23677293.31 15097610.23 14828975.46 22471925.8 33069472.21 35202437.67
Creatinine(13C_1) 656676.9507 707203.9261 1026105.415 639449.0376 647536.2001 934490.2618 1420359.816 1457891.66
Crotetamide*,*Cyclo(leucylleucine)(None) 9364294.093 10381796.26 12624016.21 11028963.61 7200378.268 21741613.59 18315977.62 12367107.33
Cystathionine(13C_3) 164380.5792 4089.231712 0 0 111786.5467 80442.68919 0 50880.406
Cystathionine(None) 6300573.703 5901728.754 7009673.087 6439541.986 3033537.118 5025742.701 7011564.307 7980400.921
Cysteine(None) 9286930.41 11798903.06 11970674.3 8913754.862 7005833.548 8195782.196 8196114.878 13855481.32
Cysteine(13C_1) 285194.6953 390808.3642 377659.0389 276661.9595 184670.9638 273941.4722 237343.7766 417928.2934
Cystine(13C_6) 0 0 16716.49306 0 0 0 0 0
Cystine(None) 0 45937.78744 60080.95297 0 22432.392 32018.09399 12029.06337 61315.59723
Cytidine(13C_5) 0 0 125912.8116 0 0 19368.40782 0 0
Cytidine(None) 6791139.196 5324096.831 10589883.92 4306447.867 9889376.425 20101896.08 16964384.49 24118810.33
Cytosine(None) 6215357.034 5658181.652 9830592.36 2991979.256 2094854.596 15242068.16 17554060.09 22579817.47
Cytosine(13C_1) 182588.0744 142184.7806 338667.6682 88282.62677 334664.4215 624514.1897 667152.7596 961704.9092
D-(+)-Glucose(None) 1473314.42 1452736.338 999212.3639 844275.2166 1913903.036 1636394.125 1534951.245 1825159.052
D,L-alpha-Aminoisobutyric acid(None) 190291.4182 0 95389.35669 248803.704 118169.4654 0 127177.6034 186714.621
Decanamide(13C_1) 0 0 0 0 0 0 0 255032.2613
Decanamide(None) 8203933.224 13777053.04 21126738.33 17553070.19 45578627.73 15475420.42 20278645.48 8803747.826
Deoxyadenosine(13C_1) 1228361.824 1068084.158 0 882264.1596 492863.3096 1194658.423 0 1143003.337
Deoxyadenosine(13C_3) 192797.9489 861756.1131 0 761825.4537 683938.8146 794633.1736 591393.9099 1993261.004
Deoxyadenosine(None) 13262272.66 11444566.3 19558917.96 12567971.14 6930600.997 12779899.62 16269813.2 12163944.16
Diethyl (2-oxopropyl)malonate(13C_1) 0 18287.99595 0 0 214034.4536 0 0 186279.5551
Diethyl (2-oxopropyl)malonate(13C_3) 19878.54954 0 6917.397623 23722.19936 22067.80665 0 15431.6247 0
Diethyl (2-oxopropyl)malonate(None) 8717725.626 8879575.199 11036288.46 11841316.69 13033060.68 13257371.2 14257943.21 8677796.451
Diethyl N-acetylglutamate(None) 88344.97267 99698.66218 98698.32538 105299.8594 107001.4006 21364.27861 81548.12089 81093.45749
Diethylamine(None) 828636.6462 1444286.275 1473950.224 1514347.702 1041237.414 1257417.57 2212633.146 918627.2709
Diethylene glycol n-butyl ether(13C_1) 0 0 0 0 121613.4358 59610.26735 295703.7828 0
Diethylene glycol n-butyl ether(None) 27491461.62 28394310.61 26724260.34 29853554.51 26403477.26 23325613.51 26069802.78 25906590.75
Diisodecyl phthalate(13C_3) 107166.1669 0 49530.22294 88627.83567 110763.6748 105285.2754 83472.87691 92202.01412
Diisodecyl phthalate(None) 502439.6381 384350.4409 453282.0415 384564.93 382769.5365 330330.8717 300572.5942 478980.3092
Dimethyl sulfoxide(13C_1) 130325.7829 0 0 0 287643.5686 527562.7817 237430.2872 215294.1239
Dimethyl sulfoxide(None) 10334175.64 4173203.265 3225806.594 1848350.189 15198342.52 25657028.04 19991140.1 25496363.82
DL-2-Aminobutyric acid*,*L-alpha-Amino-n-butyric acid*,*DL-2-Aminobutyric acid(None) 467335.2138 361510.2378 403391.8126 286402.774 399195.0746 238907.4899 235596.8737 588802.2385
DL-Carnitine(13C_1) 0 0 0 0 0 4653390.034 0 0
DL-Carnitine(None) 220514067.5 280611523 237537646.9 211197563.3 218207225.2 264006735.1 269732077.5 326186831.2
D-Sphingosine(None) 154739.9807 155821.4443 180433.9371 216100.344 98251.35973 99292.74109 108093.3841 119381.772
Elaeokanine C(13C_1) 12480.28355 0 13731.20793 65598.97007 0 0 58316.58116 38534.24264
Elaeokanine C(None) 4055494.389 4424068.678 6988751.013 4520984.605 3492929.309 10845265.9 13096550.26 20756216.29
epi-jasmonic acid(13C_3) 100479.8016 0 0 0 22963.99538 0 0 0
epi-jasmonic acid(13C_1) 0 0 0 0 0 199892.6398 267409.1666 387175.859
epi-jasmonic acid(None) 3431962.849 6016182.822 2842115.052 2853464.325 6129092.86 3540469.249 3231513.493 0
fosfocreatinine(None) 1204312.777 1256789.923 1338242.352 1312620.666 1441390.545 2058470.011 2077251.957 2459819.374
Furaspor(None) 21642.80393 22819.08349 0 0 48913.24612 15820.99984 0 15940.77345
gamma-Amino-n-butyric acid*,*L-alpha-Amino-n-butyric acid*,*3-Aminobutanoic acid (BABA)(None) 4549806.908 5024670.591 5819838.445 3541046.905 5676824.085 5705834.955 8645336.178 7734382.98
Glutamine(13C_4) 1409708.141 1642856.346 1623058.945 2222603.201 1990590.872 2109704.167 2123538.911 1912227.026
Glutamine(13C_5) 52711218.82 53184656.06 60939987.69 61386536.19 62345602.41 79824630.05 80890241 66438870.05
Glutamine(None) 3340998.41 2990744.497 1694868.435 2573043.241 2248461.12 2404750.315 2274299.122 2301889.085
Glycerol 5-hydroxydodecanoate(None) 22133.2147 0 28549.91285 0 0 72727.96391 76000.10052 57864.40591
Glycerophosphocholine(None) 113635057.3 84564563.96 70358686.45 88676532.58 135854332.7 155423924.1 123311913.7 117747886.8
Glycine(13C_1) 76908.15113 0 0 0 0 0 50617.07975 0
Glycine(None) 9272469.29 9532952.068 9425732.309 11112087.27 7741470.586 8687721.454 8868884.659 8852269.101
Gly-Phe(13C_1) 1213402.52 0 0 0 1534.242236 0 0 221263.8698
Gly-Phe(None) 8350657.376 7460583.574 3433571.75 10752600.24 11553771.5 10225067.26 4297435.706 9028682.685
Guanine(None) 0 0 1800083.937 0 2140711.808 0 0 2905325.723
Guanosine(None) 15127060.52 14281139.85 25614264.39 15433054.83 31374853.73 48197738.3 39955376.95 33021833.93
Guanosine triphosphate(13C_4) 0 0 0 44570.15728 104022.9932 0 0 0
Guanosine triphosphate(13C_5) 0 144565.1109 0 0 0 72756.53746 357811.6868 316794.4688
Guanosine triphosphate(None) 2203447.302 1307431.127 13705374.43 406728.8903 645626.4638 5460090.651 3498297.995 6268273.922
Hexadecanamide(None) 213232.9111 156435.6878 0 118309.6471 65707.76628 222781.594 178559.4991 202007.4001
Hexanoylcarnitine(13C_2) 0 0 0 0 43000.47062 52445.97206 32740.85857 0
Hexanoylcarnitine(None) 446604.466 464287.4314 457534.0677 534861.2646 597855.0073 737113.341 644518.4764 760873.8632
Hexyl (3S)-3-hydroxy-5-methoxypentanoate(None) 91307.02219 51394.66071 101453.9703 117300.9385 107954.939 53156.54959 65175.94018 110348.1517
Hypoxanthine(None) 4738973.122 3807460.833 4044073.128 2950212.149 17058001.27 16381580.61 21414008.67 16266379.71
Hypoxanthine(13C_1) 261922.0477 173849.8831 189191.7693 173227.1047 842225.5439 1022159.525 1070734.801 1051483.108
Hypusine(13C_1) 47399.44401 0 46384.78442 0 0 0 0 0
Hypusine(None) 441297.5538 0 303090.4328 1110519.937 1888313.299 1405382.647 2264168.36 2204132.065
ieodomycin A(None) 0 0 135179.37 0 0 0 501386.2454 417606.1784
Indole-3-acetaldehyde(None) 781087.5195 887325.9376 817206.9965 957245.8796 1324147.816 1294140.442 1228958.888 1205434.482
indole-3-acetamide(None) 2079143.098 1704637.204 967112.8705 987150.5919 2156246.623 1815665.414 1254661.438 1660754.409
indole-3-propionic acid(13C_1) 108896.7672 0 0 0 1190134.862 832608.2744 0 0
indole-3-propionic acid(None) 55212323.84 43883854.68 45530870.37 51298840.2 46245391.69 63553953.18 79737809.96 78077034.23
Inosine(13C_2) 708746.6809 518945.177 963685.4554 85777.02515 0 108717.5128 433244.1818 558073.2961
Inosine(None) 2042374.94 1555187.304 1456639.498 1209192.476 8619517.039 9065034.932 9209461.865 7902456.484
Isoleucine(None) 474208346.1 472106201.4 470686776.5 510614308.6 460853818.4 732729671.8 622963681.7 727648780.8
Isopropyl catechol(13C_1) 0 0 178028.3419 1218499.58 0 0 0 0
Isopropyl catechol(13C_2) 9390.0901 0 0 46971.6538 14021.02373 0 0 0
Isopropyl catechol(None) 6845327.322 21044351.58 112532371.4 12537619.95 6745935.664 8323202.653 5742641.889 19328667.25
Keto-L-rhamnulose(None) 35586.01523 30540.87346 21753.44858 71683.63117 49962.75954 86922.99822 57352.93611 52128.81227
kynurenine(13C_8) 141522.5473 157599.423 0 216882.9954 0 0 0 0
kynurenine(None) 3748921.348 2982659.589 3524409.413 3133376.961 3067318.117 3679375.087 3942070.829 4328051.654
L-alpha-Amino-n-butyric acid(None) 0 70493.98425 126659.3272 0 111753.4668 0 0 0
lentiginosine(None) 5230063.044 5526307.546 4648457.625 5431539.96 5527199.731 7664587.186 8301509.521 9664897.208
Leucine(None) 613399918.6 581618780.5 582246723.9 624369936.3 569750804.5 819867406 750461825.4 848598146.8
Leu-pro(None) 0 0 0 0 383239.6396 413662.1533 407097.3593 0
Leu-Val(None) 0 0 122846.9771 0 714595.2951 0 532101.7012 0
L-Glutamic acid(None) 95795631.06 91209664.65 103690474.3 88353685.93 62399960.1 69710774.26 73692834.97 77678782.49
L-Glutamic acid(13C_1) 1374842.968 1354783.361 725226.6615 769261.1297 817343.2216 883926.6335 1359852.43 1001812.044
L-Glutamic acid(13C_2) 2365868.721 2432040.355 2314999.743 2467906.203 2095236.27 2414534.487 2613393.445 3047134.751
L-Glutamic acid(13C_3) 14882332.91 14467435.31 14010607.13 14091477.11 10363392.97 12814801.93 15496227.12 14775163.04
L-Glutamic acid(13C_4) 3337768.002 4222601.303 3288949.932 3752507.011 4718167.953 5071068.237 5423547.387 5282446.984
L-Glutamic acid(13C_5) 115283938.4 126650672.8 122489603 131123765.2 155083292.1 178176730.6 180019398.3 183912829.4
Linoleamide(None) 875619.5957 670400.0118 604293.3844 482022.9363 555344.8148 517382.8561 607338.0235 755974.8643
L-Methionine sulfoxide(None) 3318230.607 3488314.904 4467874.653 6197083.811 2509172.83 2213230.777 2603620.908 4750782.285
L-Pipecolic acid(None) 32648315.13 33257972.22 31139061.92 30131933.49 39354899.59 50766997.35 45220279.69 55367052.04
L-Saccharopine(None) 7269918.419 6674224.559 8318475.415 7623133.962 6698166.302 8046905.786 6576227.029 8806710.331
L-Saccharopine(13C_5) 399567.2797 340464.2349 346517.1864 436653.7687 589751.1749 814815.6274 844345.6694 850767.7598
Luciduline(None) 88132.21083 121825.1281 202408.3297 116909.493 163172.4571 117196.7948 103793.9981 81850.60987
Lumichrome(None) 811404.0486 854845.0412 748760.67 1012482.254 897914.8564 1137068.951 955229.1356 778733.9985
Lysine(None) 80552706.92 81107740.56 84516442.13 77611191.7 103092352.5 137900114.8 119018152 150674855.7
Lysolecithin(13C_2) 0 0 0 0 11985.77534 0 0 15243.54951
Lysolecithin(13C_1) 100947.4346 0 0 0 25641.93332 570558.0439 0 56776.2228
Lysolecithin(None) 3585037.64 5297547.848 8767211.523 3069454.341 6333877.267 12353349.63 21272669.35 11410276
Maraniol(None) 718261.8569 807410.7661 0 771564.6838 951482.2894 0 0 781777.7135
Maraniol(13C_1) 0 5758.518398 95576.19691 1126.529525 15312.49859 126228.405 111171.5969 0
MDMA(13C_2) 0 0 0 116528.3474 0 0 0 0
MDMA(None) 30561290.24 28317565.18 28114324.39 0 0 27571777.17 18502368.54 31584233.44
Methionine(13C_1) 0 0 0 30373.6829 10081425.38 0 0 0
Methionine(None) 238528795.3 187918136.8 228473332.1 198599078.8 195023163.3 251000862.1 256802575.1 272983042.7
Methyl (11E)-7-oxo-11-tetradecenoate(None) 5307097.396 5596155.489 10773126.22 8461233.893 7850097.985 8472892.035 8703745.905 8884921.499
Methyl undec-10-enoate(None) 135234.591 212821.688 156674.8123 150566.3527 222850.4479 432330.2053 413431.7285 203564.0264
Methylimidazoleacetic acid(None) 6278987.729 5986743.669 5950050.751 5178899.819 4546683.517 3321526.338 3731023.933 5355697.457
Mono(2-ethylhexyl) phthalate (MEHP)(None) 19222257.86 18260366.6 14143077.51 11601484.29 20160486.81 13355519.71 14963513 11045090.88
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE(None) 30691362.23 26279279.26 22610232.83 32230708.15 34700520.54 35201278.18 33370914.58 39041056.24
N-(11Z,14Z)-eicosadienoylethanolamine(None) 90869.6572 67372.15613 118347.7391 43507.56262 92078.5212 109621.5754 88955.14047 61059.38832
N-(tert-Butoxycarbonyl)-L-leucine(13C_3) 0 51015.67461 0 0 0 256531.7712 33002.0957 0
N-(tert-Butoxycarbonyl)-L-leucine(None) 41868011.54 49697444.26 50159285.05 60938482.4 66315938.48 75113026.36 82628177.2 99541599.22
N-(tert-Butoxycarbonyl)-L-leucine(13C_2) 7827897.959 10290892.08 9341994.287 12985451.13 24407040.31 26601552.64 27465561.78 34569455.81
N-(tert-Butoxycarbonyl)-L-leucine(13C_4) 663879.4899 860265.9906 658940.5943 1073185.618 3330725.142 3551124.689 3631511.65 4483473.72
N,N-Dimethylarginine*,*N3,N4-Dimethyl-L-arginine(None) 11672298.95 7791858.558 7816430.109 6768634.464 9142928.212 12562700.98 9758725.87 11782760.53
N-{4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl]phenyl}acetamide(None) 2074149.148 1723119.215 704469.0273 2332356.089 2925025.569 2440297.181 599648.6922 2034135.974
N6,N6,N6-Trimethyl-L-lysine(None) 9139097.017 8474805.006 6421860.044 8514525.919 14723712.96 18217820.14 10794753.93 18525915.25
N6-Acetyl-L-lysine(None) 0 0 167767.5921 0 0 0 0 0
N8-Acetylspermidine(None) 15390605.3 14040444.62 13612285.21 14051385.56 163582151 72956784.54 158815013.5 235667350
N8-Acetylspermidine(13C_2) 276255.7217 381357.8708 236958.2065 25935.13606 2934696.976 2337844.854 3384494.502 4618939.903
N-Acetylputrescine(None) 35202498 37170260.1 42179004.55 33230313.2 31303888.23 36281405.2 45942633.41 54039337.3
N-Acetylputrescine(13C_2) 1877237.981 2117725.362 2092272.823 2146154.595 3068648.977 2712018.721 3738846.424 4370307.892
N-Boc-L-leucine Methyl Ester(13C_1) 0 64463.81615 0 10064.69726 0 0 0 93356.95097
N-Boc-L-leucine Methyl Ester(None) 5393295.317 5684093.377 5276020.558 6114246.385 5529701.568 6652455.197 5897149.349 6160641.383
Nicotinamide(None) 41712507.3 42370682.16 30979448.11 46271684.27 57587941.93 52672197.26 48853446.75 53090535.82
Nicotinamide adenine dinucleotide (NAD)(13C_1) 0 1252.016831 68825.54398 0 153209.8533 125805.9124 6238.016563 53103.88429
Nicotinamide adenine dinucleotide (NAD)(None) 3893635.824 3513159.51 3498021.592 3574733.403 3940694.182 3973037.367 3888652.718 4837533.361
Nicotinic acid(None) 395330.2802 315469.1669 296587.5845 306620.4319 256281.6632 404640.8651 347044.0788 422337.4196
NITROSOMORPHOLINE(13C_1) 0 0 391598.6299 0 1516211.444 0 0 0
NITROSOMORPHOLINE(None) 33742076.77 21089163.19 8914264.014 21089404.37 35145144.05 19348911.76 8033645.125 40532756.06
N-Methylpyrrolidone(None) 6982664.328 7248333.713 10015786.26 7279484.814 5793581.056 9929875.343 8544210.936 7279579.672
N-Nonanoylglycine(13C_1) 0 0 0 117595.9606 31953.93557 0 0 0
N-Nonanoylglycine(None) 5307380.895 6359148.066 8707071.397 4398013.448 3414291.677 8092278.633 13098782.58 14549231.1
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine(None) 2012764.169 2342823.507 2010531.949 1680476.321 2004400.317 1521506.19 1468827.094 1649330.409
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine*,*N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine(13C_9) 0 0 0 2989.356564 0 0 0 0
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine*,*N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine(13C_8) 344708.1154 285907.0601 221341.6364 185924.6496 216894.5926 207339.8665 243744.9344 220422.6046
Nootkatone(13C_11) 0 0 0 14020.98209 16849.32748 0 0 9515.406637
Nootkatone(None) 0 0 30036.5521 82097.47594 55624.86606 0 0 164042.4776
N-Propyldodecanamide(None) 157871.3794 76112.98741 98338.3033 147138.138 0 78056.4566 283196.7305 0
NPYR(None) 7546135.476 10677548.32 9411771.079 1953073.677 5938586.966 5502162.73 18607646.59 14364465.21
N-Undecanoylglycine(13C_1) 0 0 2986974.025 0 0 0 0 8924511.41
N-Undecanoylglycine(None) 48406803.33 43447644.33 91968320.94 27262206.13 32958191.37 106121618.5 135959882.3 191828815
nylon cyclic dimer(None) 8616029.282 6064428.684 3842680.669 8476360.224 4501826.539 2778059.222 8080270.246 7915074.532
O-(17-carboxyheptadecanoyl)carnitine(None) 133175.4984 184245.7773 104644.2809 135250.2721 148404.5735 117540.1749 99831.16976 140133.9545
Oleate(13C_1) 0 0 38831.58385 21366.25159 39536.46519 0 14980.94725 4793.124236
Oleate(None) 873284.0705 446274.1103 519575.0663 558606.5249 494843.4064 710078.1797 413222.4041 386521.8849
Oleate(13C_3) 513812.4215 145054.7224 171258.4906 89715.96758 123393.061 91499.70064 172342.7159 180464.9154
Ornithine(13C_5) 142279.6524 136825.0818 171270.75 130937.0255 115135.4888 256284.5203 176418.0402 195831.0676
Ornithine(None) 1925967.63 1692915.057 2025696.479 1752437.155 1578441.822 1920112.341 1349604.198 2700156.123
Palmitoleate(13C_1) 0 22841.79729 0 146637.2088 22925.27589 15782.27495 0 37081.70394
Palmitoleate(None) 978797.5685 934628.2391 675569.5111 1096559.736 867584.3148 814476.7518 975306.1929 832894.0594
Pantothenate(None) 715353506.2 721525843.3 717260198.2 726428883.9 742111804.3 869651078.9 918678939.8 1015977908
PEG-4(13C_1) 138554.3528 232151.7942 102155.0262 0 270106.7179 1554.203169 0 188032.4734
PEG-4(None) 6457156.865 4883615.577 4740765.369 8797035.281 9261474.587 6912042.164 8190251.342 7447477.164
phe-asn(None) 529331.5213 457219.3391 563489.6024 608330.6447 0 463806.2647 0 612354.4192
Phenylalanine(13C_1) 0 0 145946.1515 257196.7219 62868.99034 1034476.956 569266.8413 0
Phenylalanine(None) 691965957.8 681442710.4 605165928.2 650469628.6 717265492.7 798352939.6 800236151.3 882195000.7
Platelet-activating factor(13C_1) 0 0 0 0 88193.43695 10703.5227 0 0
Platelet-activating factor(None) 5305718.71 2756451.216 9385300.035 1776061.17 3963474.99 9472601.365 11470018.16 6529067.889
Proline(13C_2) 0 0 0 0 3015771.181 3803807.479 1016626.133 3814922.226
Proline(None) 1316783089 1416953862 1290268526 1259548280 933196517.4 1187246149 1228392718 1499909324
Proline(13C_3) 22205167.45 16063306.54 19477417.91 23186905.66 17733651.88 23670480.66 28055081.95 28112973.87
Proline(13C_4) 10157363.57 10172251.07 10080122.43 12200758.2 13029861.78 17563173.32 17354342.32 18051275.57
Proline(13C_5) 332739152.6 383565761.7 337498447 407446791.8 427651640 568131004.2 556473877.1 608292970.5
Propionylcarnitine(None) 104097347.2 95906087.5 92339316.88 85698006.11 66972277.63 77427148.82 80823405.84 97380546.19
Propionylcarnitine(13C_3) 1624174.185 1559110.123 1554536.948 1662153.476 1236738.45 1610051.249 2166482.499 2160696.078
Putrescine(13C_4) 0 411588.361 491987.4375 311789.0643 0 426346.3808 400295.4179 352538.2151
Putrescine(None) 197821174.2 207118077.3 199049508.6 195864717.4 177188181.4 181495527.1 189738752.2 200797969.9
Putrescine(13C_1) 8922199.664 8816524.743 9226388.29 8852043.3 8252585.386 8341804.372 7343431.733 9626214.896
Pyridoxal(13C_1) 0 0 93826.24937 341652.509 0 0 0 0
Pyridoxal(None) 12000241.25 14088482.81 4862241.34 16293177.13 15349786.77 16595527.48 17915514.69 1213346.01
Pyridoxine(None) 137643574.4 135266324.8 137577496.2 144028080.7 141322365.7 166001250.1 180690608.5 205156319.9
Reduced glutathione(13C_1) 0 0 0 0 264318.8113 0 431629.9091 138022.9602
Reduced glutathione(13C_3) 96377.75331 0 182083.7695 0 166214.3612 142662.0372 413926.6789 155740.4517
Reduced glutathione(13C_4) 97170.45678 0 162260.6116 94591.6261 262256.8055 345080.4813 446388.3146 354151.2007
Reduced glutathione(None) 32349877.12 33852678.35 38288361.06 21660764.4 15193896.1 24444396.95 22248103.96 19330254.5
Reduced glutathione(13C_5) 6643128.301 8262033.37 9746476.712 5258299.176 10632086.39 14823456.09 16122094.5 15816231.69
Riboflavin(13C_6) 0 0 0 245019.8451 24217.77508 0 0 364123.8977
Riboflavin(None) 360468.8618 367847.7654 364215.5561 394962.0559 383944.2094 393642.2556 432130.491 436534.9443
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine(None) 0 6210793.997 7877183.445 9210518.187 826529.7355 1694548.423 1406723.156 0
S-Adenosylmethionine(13C_2) 0 0 0 0 0 0 0 42992.13303
S-Adenosylmethionine(13C_1) 0 186976.7769 669151.027 0 0 0 0 288969.4886
S-Adenosylmethionine(None) 7399417.034 5051004.265 5577742.608 4854370.412 8105006.788 7404457.088 7889058.44 7501159.356
senkyunolide B(None) 2304002.828 1843426.204 3854383.099 1366145.727 2482635.293 3759955.173 3725877.062 1729998.089
Serine(None) 15206661.14 14628937.26 15159175.08 15997528.53 15058510.75 19460575.08 18631488.11 18818806.54
Spermidine(None) 66910987.26 36499664.11 24940649.47 23553203.89 31460922.32 41172369.49 23958249.88 18115989.39
Spermine(None) 32381700.42 85249684.99 27655753.87 65157828.6 58794442.3 42743242.82 46741128.31 44184953.62
Sphinganine (d17:0)(None) 461897.1243 253612.6415 201629.2624 248891.751 412633.865 140163.5114 0 0
syringol(13C_3) 15072.97276 0 0 0 0 10073.5392 3143.612128 0
syringol(None) 323602.8227 152217.6469 330340.8838 180578.4765 542283.9174 348124.2006 439388.6771 177969.2019
Temozolomide(None) 131895.158 238712.2732 337230.1863 309948.2625 84841.33686 142070.5795 343356.7989 134639.3366
Thiamine(None) 34101964.51 33906795.88 33624702.35 33397167.47 41063176.1 31808019.1 29792606.01 23318668.87
trans-Cinnamate(13C_3) 3724057.377 0 0 0 225838.4264 0 0 0
trans-Cinnamate(None) 2959678.531 3538052.245 3459169.291 3247497.804 3604447.61 3920640.555 3971975.817 4970941.844
trans-geranic acid(13C_1) 17046.74151 0 0 0 0 0 0 0
trans-geranic acid(None) 675796.8105 1070017.869 817381.8179 678818.8582 1105928.768 1001278.439 1062722.592 701790.4248
Traumatin(13C_1) 0 0 396809.6348 0 327669.4698 0 377693.869 0
Traumatin(None) 11689477.59 10674408.5 8192228.577 11758685.49 4941838.844 10924609.36 8712217.222 14098979.95
Traumatin(13C_3) 1068075.505 381639.7939 370376.0975 374445.2451 430257.2423 372305.5894 1413917.058 223839.9799
Tributyl citrate(None) 43555.98935 48606.3725 17316.62097 45535.26854 46960.88682 41161.12269 40391.51165 43311.14924
Tryptophan(13C_1) 0 0 0 0 0 0 1216742.569 16829.96332
Tryptophan(None) 87423879.68 93615267 79935524.06 107396529.4 100546230 126070802.1 104737611.9 111472014
Tyrosine(13C_1) 0 0 0 0 0 0 0 1057232.805
Tyrosine(13C_8) 36546.60022 25220.57505 91210.65537 0 67226.16037 106191.5833 53012.18865 51114.58744
Tyrosine(None) 105825066.9 99548695.07 97239049.88 108777174.5 117754633.4 67055970.28 69782845.91 50020451.49
UDP-N-acetyl-alpha-D-glucosamine(13C_3) 0 0 0 0 239112.4248 0 0 0
UDP-N-acetyl-alpha-D-glucosamine(13C_1) 0 8763.094775 0 0 225927.5156 149641.6629 628720.1341 169953.5993
UDP-N-acetyl-alpha-D-glucosamine(None) 12492796.78 11212019.23 11927727.26 14010276.61 8047588.878 10662338.87 11465241.84 14988669.38
Urea(None) 1869675.301 1444839.407 1545744.862 2325227.772 1595999.247 1798393.568 1829960.705 1695633.45
Valeraldehyde, 2-methylene-, isopropylhydrazone(13C_1) 0 0 0 26056.03397 0 0 0 0
Valeraldehyde, 2-methylene-, isopropylhydrazone(None) 4370348.357 4595294.775 2527201.127 5618294.72 4124142.304 2542283.382 5040371.144 4857046.519
Val-lys(13C_1) 0 40647.06336 13212.72956 42712.02055 282043.6426 128864.6608 109479.9519 0
Val-lys(None) 2924751.093 3722034.423 3259776.857 4232176.07 4813822.423 5837796.89 3762998.182 6863392.664
Valyl-4-hydroxyproline(13C_1) 0 0 0 171013.2658 0 0 0 0
Valyl-4-hydroxyproline(13C_3) 0 0 0 203239.2665 65490.38595 0 317641.3081 0
Valyl-4-hydroxyproline(None) 11575860.99 12653755.08 14021048.87 9733117.48 8552653.821 10615778.42 11789273.02 13775658.4
Valyl-4-hydroxyproline(13C_5) 7017309.196 6577877.979 7169449.649 7625538.957 4322788.245 7159967.453 9385910.783 10792540.55
Valyl-4-hydroxyproline(13C_10) 755841.6776 745500.8628 788169.0797 1110882.699 1666153.819 2165864.529 2171349.152 2131838.742
Valylproline(13C_1) 147373.8127 0 404330.1794 0 0 146181.7385 343638.2266 52275.51719
Valylproline(None) 3867831.467 7044863.992 4953302.177 6326803.366 7008001.525 5907905.876 6269149.263 3962045.707
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Reference(m/z) Retention time InHouse_CAS
(+)-Allopumiliotoxin 267A(None) 268.2261861 18.92813094 CD
(+)-Prosopinine(13C_1) 315.2711089 20.55622 CD
(+)-Prosopinine(13C_8) 322.2942122 20.5860222 CD
(+)-Prosopinine(13C_18) 332.3300561 20.55148289 CD
(+)-Prosopinine(None) 314.2679534 20.551505 CD
(10E,12E)-9,14-Dihydroxy-10,12-octadecadienoic acid*,*9,10-DiHODE(None) 313.2364894 18.9766015 CD*,*CD
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate(13C_8) 249.2058274 18.45430631 CD
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate(None) 241.1797332 18.49997473 CD
(1Z,5Z)-1,5-Cyclooctadiene(13C_1) 110.1042529 17.913468 CD
(1Z,5Z)-1,5-Cyclooctadiene(None) 109.1010545 17.9010835 CD
(2E,4E,7E)-2,4,7-Decatrienoic acid*,*(2E,6E,8E)-2,6,8-Decatrienoic acid(None) 167.1063969 15.0207205 CD*,*CD
(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(13C_1) 196.1409508 17.17776 CD
(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(None) 195.1376026 17.17378927 CD
(2E,6E,8E)-2,6,8-Decatrienoic acid(13C_1) 168.1098152 14.601673 CD
(2E,6E,8E)-2,6,8-Decatrienoic acid(None) 167.1064957 14.56228336 CD
(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(13C_1) 243.2144919 18.372333 CD
(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(None) 242.2110025 18.37491 CD
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Tridecynoic acid*,*5-Methyl-2-octyl-3(2H)-furanone(13C_1) 212.1729346 17.873751 CD*,*CD*,*CD
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Tridecynoic acid*,*5-Methyl-2-octyl-3(2H)-furanone(13C_3) 214.1798713 17.914299 CD*,*CD*,*CD
(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Tridecynoic acid*,*5-Methyl-2-octyl-3(2H)-furanone(None) 211.1690579 17.863613 CD*,*CD*,*CD
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate(None) 246.1694988 12.0543328 CD*,*CD
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate(13C_1) 415.3233149 20.66043376 CD
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate(None) 414.3207346 20.65471324 CD
(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one(None) 191.0844952 5.6726171 CD
(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(13C_1) 198.120592 16.315115 CD
(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(None) 197.1168696 16.316979 CD
(6a-Methoxyoctahydro-2H-pentaleno[1,6-bc]furan-4-yl)methanol(None) 199.1325924 16.446541 CD
(6Z,9S,10E,12Z)-9-Hydroxy-6,10,12-hexadecatrienoic acid*,*6-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}hexanoic acid*,*Methyl 2-[(4aS,8R,8aR)-4a,8-dimethyl-7-oxodecahydro-2-naphthalenyl]propanoate(None) 267.1944735 18.39381841 CD*,*CD*,*CD
(6Z,9S,10E,12Z)-9-Hydroxy-6,10,12-hexadecatrienoic acid*,*6-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}hexanoic acid*,*Methyl 2-[(4aS,8R,8aR)-4a,8-dimethyl-7-oxodecahydro-2-naphthalenyl]propanoate(13C_3) 270.2058297 18.444556 CD*,*CD*,*CD
(9Z)-9-Octadecenamide(None) 282.2785918 6.66130648 CD
(9Z,12Z)-N-Hydroxy-9,12-octadecadienamide(None) 296.257647 6.668855044 CD
(E,E)-2,4-Heptadienal*,*trans,trans-2,4-Heptadienal(None) 111.0801929 14.0701629 CD*,*CD
(S)-2-Amino-6-oxohexanoate(None) 146.081346 6.503164031 CD
(Triethoxymethoxy)ethane*,*Tripropylene glycol(13C_1) 211.1730898 12.58916 CD*,*CD
(Triethoxymethoxy)ethane*,*Tripropylene glycol(None) 210.1697036 12.59439891 CD*,*CD
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(13C_1) 731.5379041 4.6272745 CD
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(None) 730.534568 4.6164152 CD
1,3-Dicyclohexylurea(13C_1) 226.199108 18.1803147 CD
1,3-Dicyclohexylurea(None) 225.1958428 18.13880156 CD
1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-propenyl)-benzene(13C_8) 183.1742733 17.86390013 CD*,*CD*,*CD
1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-propenyl)-benzene(None) 175.1479402 17.861662 CD*,*CD*,*CD
1-[(1Z)-octadec-1-enyl]-sn-glycero-3-phosphoethanolamine(None) 466.3281578 4.97086255 CD
1-[(3a'R,6'S,6a'S)-4',4'-Dimethylhexahydro-2'H-spiro[1,3-dioxolane-2,1'-pentalen]-6'-yl]ethanone(None) 239.163755 17.80948587 CD
1-[(3a'R,6'S,6a'S)-4',4'-Dimethylhexahydro-2'H-spiro[1,3-dioxolane-2,1'-pentalen]-6'-yl]ethanone(13C_3) 242.1742768 17.73136894 CD
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine(None) 494.3244493 19.08585867 CD
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_3) 735.5651215 4.6211298 CD
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(None) 732.5503237 4.6211298 CD
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_4) 736.569114 4.631519 CD
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_1) 733.5542008 4.6164152 CD
1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_2) 734.561053 4.6211298 CD
10-Undecenoic acid(None) 185.1533314 17.71756335 CD
11-Nitro-1-undecene(13C_1) 201.1677108 16.625212 CD
11-Nitro-1-undecene(None) 200.1641801 16.6203416 CD
13S-hydroxyoctadecadienoic acid(13C_1) 298.2451509 19.80472488 CD
13S-hydroxyoctadecadienoic acid(13C_11) 308.2787596 19.7994195 CD
13S-hydroxyoctadecadienoic acid(None) 297.2416931 19.78413269 CD
15-Crown-5(None) 221.1379089 14.79446638 CD
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine(None) 102.0547311 7.272854306 CD*,*CD
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine(13C_2) 104.0614663 7.272505818 CD*,*CD
1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine*,*1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine(13C_4) 106.0681224 7.294568957 CD*,*CD*,*CD*,*CD
1-arachidonoyl-sn-glycero-3-phosphoethanolamine(None) 502.29252 19.32692744 CD
1-Methyl-L-histidine/3-Methyl-L-histidine*,*1-Methyl-L-histidine/3-Methyl-L-histidine*,*3-Methyl-L-histidine(None) 170.0918456 7.966536 CD*,*CD*,*InHouse
1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hydroxy-sn-glycero-3-PE(13C_1) 481.3116961 5.0553825 CD*,*CD
1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hydroxy-sn-glycero-3-PE(None) 480.3082045 5.0524481 CD*,*CD
1-Piperideine-2-carboxylate(None) 128.070313 6.66581354 CD
1-Piperideine-2-carboxylate(13C_3) 131.0812421 6.66959545 CD
1-pyrroline(13C_1) 71.06840161 6.4263328 CD
1-pyrroline(13C_3) 73.07502168 6.4390475 CD*,*CD
1-pyrroline(None) 70.06501103 6.427884225 CD
1-pyrroline(13C_2) 72.07171497 6.43186182 CD
1-pyrroline(13C_4) 74.0783641 6.44105309 CD*,*CD
1-Stearoyl-2-hydroxy-sn-glycero-3-PE(13C_1) 483.3266538 5.046863 CD
1-Stearoyl-2-hydroxy-sn-glycero-3-PE(None) 482.3233695 5.0406607 CD
2-(Bromomethyl)-1,3-butadiene(None) 146.9800111 22.439054 CD
2-(Bromomethyl)-1,3-butadiene(13C_1) 147.9832921 22.42405263 CD
2-(Diethylamino)ethanol(None) 118.1223542 5.14617925 CD
2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one*,*Norephedrine(None) 152.1066814 14.43869443 CD*,*CD
2,6-DIPHENYLPYRIDINE(None) 232.1115556 18.58038447 CD
2-Aminoacetophenone*,*1MVR(None) 136.0753423 6.5973187 CD*,*CD
2-Aminoprop-2-enoate(13C_1) 89.04246585 7.448579117 CD
2-Aminoprop-2-enoate(13C_2) 90.045878 7.440258357 CD
2-Aminoprop-2-enoate(None) 88.0391328 7.419212247 CD
2-Aminoprop-2-enoate(13C_3) 91.04915382 7.457927669 CD*,*CD
2-Hexenoylcarnitine(13C_1) 259.172949 16.781066 CD
2-Hexenoylcarnitine(None) 258.1694034 16.81604835 CD
2-Hydroxy-2-methylbutyronitrile(None) 100.0754429 1.608661189 CD
2-Hydroxycinnamic acid(None) 165.0543583 6.602976132 CD*,*CD
2-Hydroxycinnamic acid(13C_3) 168.0652071 6.671590967 CD*,*CD*,*CD*,*CD
2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-4-Hydroxy-3-oxocyclohexanecarboxylic acid(13C_1) 160.068158 15.31864725 CD*,*CD*,*CD
2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-4-Hydroxy-3-oxocyclohexanecarboxylic acid(None) 159.0648098 15.31726833 CD*,*CD*,*CD
2-Methyl-4-pyrimidinamine(None) 110.0710665 8.643264747 CD
2-Methyl-4-pyrimidinamine(13C_1) 111.074563 8.643265147 CD
2-Methylthiazolidine(None) 104.052636 6.182894153 CD
2-Methylthiazolidine(13C_1) 105.0561154 6.179614076 CD
2-Phenylethylamine(None) 122.0961404 4.3003902 CD
3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)heptanoic acid(13C_1) 311.2248152 16.752779 CD
3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)heptanoic acid(None) 310.2215991 16.7512865 CD
3-(1-Methyl-1H-pyrrol-2-yl)pyridine(13C_1) 160.095471 6.0086474 CD
3-(1-Methyl-1H-pyrrol-2-yl)pyridine(None) 159.0915166 6.011666589 CD
3,4-dehydrothiomorpholine-3-carboxylic acid(13C_1) 147.0303777 4.512095922 CD
3,4-dehydrothiomorpholine-3-carboxylic acid(None) 146.026725 4.513978111 CD
3,7-Dimethyl-1,2,3-octanetriol(13C_1) 192.1666138 17.419595 CD
3,7-Dimethyl-1,2,3-octanetriol(None) 191.1638446 17.419595 CD
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate(13C_1) 303.2346365 19.26845855 CD
3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate(None) 302.2317952 19.29084833 CD
3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate(None) 402.3206646 21.28926358 CD
3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate*,*3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate(13C_1) 403.3232679 21.2824135 CD*,*CD
3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic acid(13C_1) 250.173552 14.574669 CD
3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic acid(None) 249.1691973 14.55580279 CD
3-Aminobutanoic acid (BABA)*,*DL-2-Aminobutyric acid(None) 104.0703912 8.7725024 InHouse*,*InHouse
3-BHA(None) 181.1220313 16.454817 CD
3-Dehydrosphinganine(None) 300.2887295 18.87356994 CD
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate(13C_1) 263.1675125 5.449222 CD
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate(None) 262.1643791 5.471808 CD
3-Hydroxyindolin-2-one(None) 150.054583 6.010169657 CD
3-Hydroxypyridine(None) 96.04415363 5.200723995 InHouse
3-Indoleacetamide(13C_1) 176.0900627 10.51136 CD
3-Indoleacetamide(None) 175.0863359 10.485939 CD
3-Isopropyl-2,5-piperazinedione(None) 157.0969119 6.384231006 CD
3-Methylsulfolene(None) 133.0315249 6.185598525 CD
3-oxopalmitic acid(None) 271.2262181 19.83351781 CD
3-Oxotetradecanoic acid(None) 260.2213184 18.482063 CD
3-Phospho-D-glyceric acid(None) 204.0263967 7.913811775 CD
3-Phospho-hydroxypyruvate(13C_2) 186.9921969 22.174229 CD
3-Phospho-hydroxypyruvate(None) 184.9852825 22.14388843 CD
3-Thiomorpholinecarboxylic acid(13C_1) 149.0459861 5.5612887 CD
3-Thiomorpholinecarboxylic acid(None) 148.0424117 5.5652174 CD
3-Tropanol(13C_1) 143.1257335 13.277229 CD
3-Tropanol(None) 142.1223995 13.281914 CD
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*,*Nafenopin(13C_1) 312.1664009 19.838718 CD*,*CD
4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*,*Nafenopin(None) 311.1635034 19.84728719 CD*,*CD
4,7-Dioxooctanoic acid(13C_1) 174.0836486 14.624173 CD*,*CD*,*CD*,*CD
4,7-Dioxooctanoic acid(None) 173.0804787 14.623999 CD*,*CD
4-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}butanoic acid(None) 239.1637691 17.43448914 CD
4-Aminobutanoate*,*D,L-alpha-Aminoisobutyric acid(None) 104.0704163 7.863123623 CD*,*InHouse
4-Guanidinobutyric acid(None) 146.0921637 6.806506287 CD
4-Isopropyl-3-methyleneoctahydro-2H-cyclohepta[b]furan-2-one(None) 226.1797803 21.73477173 CD
4-Methyl-5-thiazoleethanol(None) 144.0474724 6.82500395 CD
5-ADP(None) 428.0354492 1.587543184 CD
5-Aminopentanoate*,*L-(+)-Valine(None) 118.0859718 6.369261356 CD*,*CD
5-GDP*,*GDP(13C_1) 445.0329888 8.2576098 CD*,*InHouse*,*CD*,*InHouse
5-GDP*,*GDP(None) 444.0305259 8.2429556 CD*,*InHouse
5-guanidino-3-methyl-2-oxopentanoic acid(13C_6) 194.1239946 6.6575142 CD
5-guanidino-3-methyl-2-oxopentanoic acid(13C_3) 191.1128215 6.6608269 CD
5-guanidino-3-methyl-2-oxopentanoic acid(None) 188.1026749 6.645194385 CD
5-guanidino-3-methyl-2-oxopentanoic acid(13C_4) 192.1160103 6.6561124 CD
5-guanidino-3-methyl-2-oxopentanoic acid(13C_5) 193.119457 6.664701933 CD
5-Isopropyl-3,4-dihydro-2H-pyrrole*,*Heptanonitril(None) 112.1117939 6.875271407 CD*,*CD
5-Oxo-L-proline(None) 130.0496021 6.65850728 CD
5-Oxo-L-proline(13C_5) 135.0664176 6.625406336 CD*,*CD
5'-S-Methyl-5'-thioadenosine(13C_1) 299.1009719 10.91045 CD*,*CD
5'-S-Methyl-5'-thioadenosine(None) 298.0960318 10.85804067 CD*,*CD
6,9-Dioxodecanoic acid(None) 201.1118365 14.949642 CD
6-Methylnicotinamide(13C_1) 138.0739896 6.1835181 CD
6-Methylnicotinamide(None) 137.0706916 6.074432206 CD
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane(13C_1) 310.2305208 16.172107 CD
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane(None) 309.2263278 16.02481144 CD
7-Hydroxy-3a-methylhexahydro-1H-indene-1,4(2H)-dione(None) 183.1011858 15.911867 CD
7-Methyl-2,6,9,12-tetraoxahexadecane(13C_1) 250.2096215 18.2713784 CD
7-Methyl-2,6,9,12-tetraoxahexadecane(None) 249.2056009 18.2525692 CD
7-Methylguanine(13C_1) 167.0757596 5.4441154 CD
7-Methylguanine(None) 166.0720193 5.451858818 CD
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate(13C_1) 185.1364002 14.792244 CD
9,10-DiHODE(13C_11) 324.2736008 19.02815927 CD
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_3) 242.1372782 17.632845 CD
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_6) 245.1491078 17.61265 CD
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_1) 240.1309815 17.62806582 CD
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_7) 246.152348 17.630122 CD
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(None) 239.1273565 17.6083234 CD
Aceglutamide(13C_6) 195.1078586 1.5337643 CD
Aceglutamide(13C_2) 191.093407 1.540711055 CD
Aceglutamide(13C_4) 193.0998434 1.5359499 CD
Aceglutamide(13C_3) 192.0970602 1.546382282 CD
Aceglutamide(None) 189.0866384 1.549557005 CD
Aceglutamide(13C_5) 194.1033655 1.550565055 CD
acetic acid geranyl ester(13C_1) 198.1568342 19.041011 CD
acetic acid geranyl ester(None) 197.1534613 19.02492944 CD
Acetylcarnitine(None) 204.1227467 13.265442 CD
Acetylcarnitine(13C_1) 205.125992 13.290351 CD*,*CD
Acetylcholine(13C_1) 147.1206783 5.8299142 CD*,*CD*,*CD*,*CD
Acetylcholine(None) 146.1172955 5.8888472 CD*,*CD
Acetyl-L-carnitine(13C_1) 205.1261833 5.289812664 CD*,*CD*,*CD*,*CD
Acetyl-L-carnitine(None) 204.1226138 5.296443006 CD*,*CD
Acetyl-L-carnitine(13C_2) 206.1292719 5.293433831 CD*,*CD*,*CD*,*CD
Acetyl-L-methionine(None) 192.0686016 4.485218271 CD
Adenine(None) 136.0615229 5.5458263 CD*,*CD
Adenine(13C_1) 137.0649356 5.55121995 CD*,*CD
Adenophostin B(None) 712.0656041 6.54848938 CD
Adenosine(None) 268.103276 5.299684804 CD*,*CD*,*InHouse*,*InHouse
ALA-GLU(13C_5) 224.1143365 2.67956525 CD
ALA-GLU(None) 219.09742 2.70778365 CD
Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine)*,*m6A (1-Methyladenosine)*,*Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine)(13C_2) 284.127073 6.3639078 InHouse*,*InHouse*,*InHouse*,*InHouse*,*InHouse
Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine)*,*m6A (1-Methyladenosine)*,*Am (2'-O-methyladenosine)*,*m1A (1-Methyladenosine)(None) 282.119329 6.411275 InHouse*,*InHouse*,*InHouse*,*InHouse*,*InHouse
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide(None) 332.294403 21.94632873 CD*,*CD
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide*,*arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide(13C_1) 333.298055 21.95345064 CD*,*CD*,*CD*,*CD
arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide*,*arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide(13C_4) 336.3096092 21.98573731 CD*,*CD*,*CD*,*CD
Arginine(None) 175.1186217 8.680903533 CD*,*CD*,*InHouse*,*InHouse
Arginine(13C_1) 176.1222663 8.681060647 CD*,*CD*,*InHouse*,*InHouse
ascr#3(None) 320.2058531 18.13562 CD
Asparagine(None) 133.0603686 5.174180753 CD*,*InHouse_B
benalaxyl(None) 326.1744345 14.619285 CD
Benzaldehyde(None) 107.0489283 14.4228074 CD
benzylidenemethylamine*,*Indoline(13C_1) 121.0838492 5.8127632 CD*,*CD
benzylidenemethylamine*,*Indoline(None) 120.0805176 5.797872071 CD*,*CD
Bethanidine(None) 178.1334325 11.418047 CD
Biphenyl(None) 155.0852351 14.037287 CD
Butenylcarnitine(None) 247.1655279 14.398668 CD
Butopyronoxyl(None) 244.1537529 15.3875538 CD
Butopyronoxyl(13C_8) 235.1536251 15.41946256 CD
C (Cytidine)(None) 244.0919548 1.639462065 InHouse
Caprolactam(13C_2) 116.0981723 11.193859 CD
Caprolactam(None) 114.0910202 11.223331 CD
Carnosine(None) 227.1138043 8.5866702 CD*,*InHouse
Chloroquine(13C_4) 324.2009413 6.2141618 CD
Chloroquine(13C_1) 321.1910197 6.2737781 CD
Chloroquine(None) 320.1877014 6.2737781 CD
Choline(13C_2) 106.1140629 4.4850061 CD*,*CD
Choline(13C_1) 105.1100231 4.4947947 CD*,*CD
Choline(None) 104.1066678 4.486537869 CD*,*CD
cis-Naphthalene dihydrodiol(13C_1) 164.0785506 17.58528209 CD*,*CD
cis-Naphthalene dihydrodiol(None) 163.0750508 17.56439733 CD*,*CD
CMP*,*5-CMP(13C_3) 327.0677229 1.5527826 CD*,*CD*,*InHouse
CMP*,*5-CMP(13C_1) 325.0615086 1.5958122 CD*,*CD*,*InHouse
CMP*,*5-CMP(None) 324.0581543 1.576744241 CD*,*CD*,*InHouse
Creatine(None) 132.0765283 6.867001019 CD*,*CD
Creatine(13C_1) 133.0797965 6.867001288 CD*,*CD*,*CD*,*CD
Creatinine(None) 114.0659433 6.4964053 CD*,*InHouse*,*InHouse
Creatinine(13C_1) 115.0694037 6.4796373 CD*,*InHouse*,*InHouse*,*CD*,*InHouse*,*InHouse
Crotetamide*,*Cyclo(leucylleucine)(None) 227.1750096 11.20594 CD*,*CD
Cystathionine(13C_3) 226.0837271 7.85141655 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
Cystathionine(None) 223.0743915 7.910789593 CD*,*InHouse
Cysteine(None) 122.026803 6.693960615 CD*,*InHouse
Cysteine(13C_1) 123.0302305 6.6800085 CD*,*InHouse*,*CD*,*InHouse*,*CD*,*InHouse
Cystine(13C_6) 247.0514771 7.8805559 CD*,*InHouse
Cystine(None) 241.0308926 7.8950282 CD*,*InHouse
Cytidine(13C_5) 249.1094996 6.724550122 CD*,*CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*CD*,*InHouse*,*InHouse
Cytidine(None) 244.0923623 6.675883913 CD*,*CD*,*CD*,*InHouse*,*InHouse
Cytosine(None) 112.05033 6.678686441 CD
Cytosine(13C_1) 113.0537607 6.684921331 CD*,*CD
D-(+)-Glucose(None) 198.0969467 6.6606133 CD
D,L-alpha-Aminoisobutyric acid(None) 104.070329 7.759800427 InHouse
Decanamide(13C_1) 173.1726081 17.990885 CD
Decanamide(None) 172.1693254 17.99147627 CD
Deoxyadenosine(13C_1) 253.1129914 4.9493499 CD
Deoxyadenosine(13C_3) 255.1201253 4.934239364 CD
Deoxyadenosine(None) 252.108662 4.9477279 CD
Diethyl (2-oxopropyl)malonate(13C_1) 218.1100429 14.6184788 CD
Diethyl (2-oxopropyl)malonate(13C_3) 220.1163178 14.628887 CD
Diethyl (2-oxopropyl)malonate(None) 217.1066131 14.631244 CD
Diethyl N-acetylglutamate(None) 263.1604143 14.726564 CD
Diethylamine(None) 74.09625258 1.5343134 CD
Diethylene glycol n-butyl ether(13C_1) 164.1359205 15.196123 CD
Diethylene glycol n-butyl ether(None) 163.1325226 15.19155373 CD
Diisodecyl phthalate(13C_3) 450.3568776 12.52974 CD
Diisodecyl phthalate(None) 447.3459243 12.53181953 CD
Dimethyl sulfoxide(13C_1) 80.02437454 2.143821533 CD
Dimethyl sulfoxide(None) 79.02102045 2.13548612 CD
DL-2-Aminobutyric acid*,*L-alpha-Amino-n-butyric acid*,*DL-2-Aminobutyric acid(None) 104.0703766 6.685904029 CD*,*InHouse*,*InHouse
DL-Carnitine(13C_1) 163.1154661 6.3916439 CD*,*CD*,*CD*,*CD*,*CD*,*CD
DL-Carnitine(None) 162.1120262 6.355822376 CD*,*CD*,*CD
D-Sphingosine(None) 300.2890285 21.00579773 CD
Elaeokanine C(13C_1) 213.167861 16.615995 CD
Elaeokanine C(None) 212.1640924 16.62061706 CD
epi-jasmonic acid(13C_3) 214.14292 14.695774 CD
epi-jasmonic acid(13C_1) 212.1360529 14.668411 CD
epi-jasmonic acid(None) 211.1325636 14.67331253 CD
fosfocreatinine(None) 194.0324497 8.646647656 CD
Furaspor(None) 158.044491 2.250688245 CD
gamma-Amino-n-butyric acid*,*L-alpha-Amino-n-butyric acid*,*3-Aminobutanoic acid (BABA)(None) 104.0704241 6.986880085 InHouse*,*InHouse*,*InHouse
Glutamine(13C_4) 151.0895749 7.033994827 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD
Glutamine(13C_5) 152.0928821 7.038552467 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD
Glutamine(None) 147.0761496 7.040039108 CD*,*CD*,*InHouse*,*InHouse*;*CD
Glycerol 5-hydroxydodecanoate(None) 308.242274 17.72993829 CD
Glycerophosphocholine(None) 258.1095046 6.969788823 CD*,*CD
Glycine(13C_1) 77.04240515 7.1289802 CD*,*InHouse
Glycine(None) 76.03914898 7.169470344 CD*,*InHouse
Gly-Phe(13C_1) 224.111932 6.1460571 CD
Gly-Phe(None) 223.1078143 6.1434435 CD
Guanine(None) 152.0562852 6.1693746 CD
Guanosine(None) 284.0983403 6.181868869 CD*,*CD*,*InHouse*,*InHouse
Guanosine triphosphate(13C_4) 528.0105757 1.6222149 CD*,*CD
Guanosine triphosphate(13C_5) 529.0140395 1.593067925 CD*,*CD
Guanosine triphosphate(None) 523.9964143 1.591028277 CD
Hexadecanamide(None) 256.2631326 21.35262083 CD
Hexanoylcarnitine(13C_2) 262.1916177 14.117125 CD
Hexanoylcarnitine(None) 260.1849139 14.12620554 CD
Hexyl (3S)-3-hydroxy-5-methoxypentanoate(None) 233.1741908 16.79336217 CD
Hypoxanthine(None) 137.0455789 5.73619559 CD*,*CD
Hypoxanthine(13C_1) 138.0489038 5.728629694 CD*,*CD
Hypusine(13C_1) 235.1839443 9.81521425 CD
Hypusine(None) 234.1806755 9.837347057 CD
ieodomycin A(None) 243.157957 2.1097223 CD
Indole-3-acetaldehyde(None) 160.0753643 2.343951531 CD
indole-3-acetamide(None) 175.0863609 4.142560583 CD
indole-3-propionic acid(13C_1) 189.0737275 5.998861 CD*,*CD
indole-3-propionic acid(None) 188.0702824 5.998861 CD*,*CD
Inosine(13C_2) 271.0942284 5.71681975 CD*,*CD
Inosine(None) 269.0876732 5.730009822 CD
Isoleucine(None) 132.1016028 6.069554286 CD*,*CD*,*InHouse*,*InHouse*,*InHouse
Isopropyl catechol(13C_1) 171.1206229 13.276208 CD*;*CD*,*CD
Isopropyl catechol(13C_2) 172.1243623 13.270047 CD*;*CD*,*CD
Isopropyl catechol(None) 170.1172839 13.281914 CD*;*CD*,*CD
Keto-L-rhamnulose(None) 165.0756513 6.4973694 CD
kynurenine(13C_8) 217.1179189 5.79688488 CD*,*CD
kynurenine(None) 209.0916942 5.8566054 CD
L-alpha-Amino-n-butyric acid(None) 104.0704348 6.8272277 InHouse
lentiginosine(None) 158.1172855 5.7630978 CD
Leucine(None) 132.1015965 5.913498644 CD*,*CD*,*InHouse*,*InHouse
Leu-pro(None) 229.1544452 5.6009427 CD
Leu-Val(None) 231.1697804 5.60315959 CD
L-Glutamic acid(None) 148.0600871 7.285637877 CD*,*CD*,*InHouse*,*InHouse
L-Glutamic acid(13C_1) 149.0634262 7.282944795 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
L-Glutamic acid(13C_2) 150.0668456 7.283899014 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
L-Glutamic acid(13C_3) 151.0700621 7.291200912 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
L-Glutamic acid(13C_4) 152.0741416 7.278045682 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
L-Glutamic acid(13C_5) 153.0771562 7.285713021 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse
Linoleamide(None) 280.2628556 6.66439908 CD
L-Methionine sulfoxide(None) 166.0529723 6.221645319 CD*,*CD
L-Pipecolic acid(None) 130.0860004 8.550297313 CD*,*CD*,*CD*,*InHouse*,*InHouse*,*InHouse
L-Saccharopine(None) 277.139942 7.707832164 CD*,*CD
L-Saccharopine(13C_5) 282.1555144 7.744336146 CD*,*CD
Luciduline(None) 208.1693525 21.74368259 CD
Lumichrome(None) 243.0869448 15.34429365 CD
Lysine(None) 147.1124832 8.544844527 CD*,*CD*,*CD*,*InHouse*,*InHouse*,*InHouse*;*CD*,*CD*,*InHouse*,*InHouse
Lysolecithin(13C_2) 498.3450797 4.8689346 CD
Lysolecithin(13C_1) 497.3426419 4.8634682 CD
Lysolecithin(None) 496.3392466 4.8689346 CD
Maraniol(None) 205.0856189 20.14872944 CD
Maraniol(13C_1) 206.0889979 20.13748811 CD
MDMA(13C_2) 196.1236221 9.14264295 CD
MDMA(None) 194.1173086 9.15969735 CD
Methionine(13C_1) 151.0616367 6.1601056 CD*,*CD*,*InHouse*,*InHouse
Methionine(None) 150.0580206 6.186359255 CD*,*CD*,*InHouse*,*InHouse*;*CD
Methyl (11E)-7-oxo-11-tetradecenoate(None) 255.1950374 18.68382061 CD
Methyl undec-10-enoate(None) 216.1954482 18.26338838 CD
Methylimidazoleacetic acid(None) 141.0656611 6.8006749 CD
Mono(2-ethylhexyl) phthalate (MEHP)(None) 279.1584524 20.31326679 CD
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE(None) 167.0924864 6.123213335 CD
N-(11Z,14Z)-eicosadienoylethanolamine(None) 352.3207016 21.07198818 CD
N-(tert-Butoxycarbonyl)-L-leucine(13C_3) 235.1639599 10.397551 CD
N-(tert-Butoxycarbonyl)-L-leucine(None) 232.1539432 10.3853722 CD
N-(tert-Butoxycarbonyl)-L-leucine(13C_2) 234.1606045 10.38531493 CD
N-(tert-Butoxycarbonyl)-L-leucine(13C_4) 236.1673219 10.387955 CD
N,N-Dimethylarginine*,*N3,N4-Dimethyl-L-arginine(None) 203.1499354 7.490060936 CD*,*CD*,*CD
N-{4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl]phenyl}acetamide(None) 246.1225963 5.5820843 CD
N6,N6,N6-Trimethyl-L-lysine(None) 189.1594919 7.870471267 CD*,*CD
N6-Acetyl-L-lysine(None) 189.1227932 9.8161376 CD
N8-Acetylspermidine(None) 188.1754775 9.315761747 CD
N8-Acetylspermidine(13C_2) 190.1822132 9.31749032 CD
N-Acetylputrescine(None) 131.1175856 1.591186218 CD
N-Acetylputrescine(13C_2) 133.124323 1.57756403 CD*,*CD*,*CD
N-Boc-L-leucine Methyl Ester(13C_1) 247.1731859 2.4092298 CD
N-Boc-L-leucine Methyl Ester(None) 246.1694476 2.3952755 CD
Nicotinamide(None) 123.0550588 2.2207768 CD*,*CD
Nicotinamide adenine dinucleotide (NAD)(13C_1) 665.1169633 7.3407096 CD*,*InHouse
Nicotinamide adenine dinucleotide (NAD)(None) 664.1144339 7.3416778 CD*,*InHouse
Nicotinic acid(None) 124.0390411 4.401946794 CD*,*InHouse
NITROSOMORPHOLINE(13C_1) 118.0690352 6.684186 CD
NITROSOMORPHOLINE(None) 117.0656295 6.6884763 CD
N-Methylpyrrolidone(None) 100.0754489 1.936436353 CD*,*CD
N-Nonanoylglycine(13C_1) 217.1624726 15.9725915 CD
N-Nonanoylglycine(None) 216.1589081 15.972921 CD
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine(None) 370.2941377 20.66623054 CD*,*CD*,*CD
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine*,*N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine(13C_9) 379.3236924 20.6381 CD*,*CD*,*CD*,*CD*,*CD*,*CD
N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine*,*N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine(13C_8) 378.320586 20.652538 CD*,*CD*,*CD*,*CD*,*CD*,*CD
Nootkatone(13C_11) 230.2104748 17.311221 CD
Nootkatone(None) 219.1740013 17.247573 CD
N-Propyldodecanamide(None) 242.2474454 20.83702386 CD
NPYR(None) 101.0707359 6.042906781 CD
N-Undecanoylglycine(13C_1) 245.1935914 17.150873 CD
N-Undecanoylglycine(None) 244.1901164 17.14750494 CD
nylon cyclic dimer(None) 227.1749452 11.640412 CD
O-(17-carboxyheptadecanoyl)carnitine(None) 458.3477331 20.66094757 CD
Oleate(13C_1) 284.2662538 20.616329 CD
Oleate(None) 283.2625675 20.62578788 CD
Oleate(13C_3) 286.2735629 20.60271947 CD
Ornithine(13C_5) 138.1136626 8.7560036 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD
Ornithine(None) 133.0968883 8.766174716 CD*,*CD*,*InHouse*,*InHouse*;*CD
Palmitoleate(13C_1) 256.2354551 19.95259144 CD
Palmitoleate(None) 255.2312658 19.97317507 CD
Pantothenate(None) 220.1174218 4.806783 CD*,*CD
PEG-4(13C_1) 196.1253848 2.1521553 CD*,*CD
PEG-4(None) 195.1223043 2.073553025 CD
phe-asn(None) 280.1286404 9.8547992 CD
Phenylalanine(13C_1) 167.0892991 5.8102433 CD*,*CD*,*InHouse*,*InHouse*;*CD
Phenylalanine(None) 166.0859094 5.793902961 CD*,*CD*,*InHouse*,*InHouse*;*CD
Platelet-activating factor(13C_1) 525.3732259 4.8430036 CD*,*CD
Platelet-activating factor(None) 524.3702876 4.8430036 CD
Proline(13C_2) 118.0775847 6.442032529 CD*,*CD*,*InHouse*,*InHouse
Proline(None) 116.0702512 6.430457731 CD*,*CD*,*InHouse*,*InHouse
Proline(13C_3) 119.0805628 6.439287865 CD*,*CD*,*InHouse*,*InHouse
Proline(13C_4) 120.0841455 6.4286889 CD*,*CD*,*InHouse*,*InHouse
Proline(13C_5) 121.0875814 6.425839867 CD*,*CD*,*InHouse*,*InHouse
Propionylcarnitine(None) 218.1381896 4.324813 CD*,*CD
Propionylcarnitine(13C_3) 221.1480967 4.335320511 CD*,*CD
Putrescine(13C_4) 93.1205226 10.67711338 CD
Putrescine(None) 89.10708674 10.69613123 CD
Putrescine(13C_1) 90.11048899 10.69187607 CD
Pyridoxal(13C_1) 169.0685587 5.9793455 CD*,*CD*,*CD*,*CD
Pyridoxal(None) 168.0651991 6.010055788 CD*,*CD
Pyridoxine(None) 170.0808469 6.328367941 CD
Reduced glutathione(13C_1) 309.0929055 7.199563 CD
Reduced glutathione(13C_3) 311.1009567 7.1431239 CD*,*CD
Reduced glutathione(13C_4) 312.1033193 7.1431239 CD*,*CD
Reduced glutathione(None) 308.090215 7.148544575 CD*,*CD
Reduced glutathione(13C_5) 313.1070249 7.1431239 CD*,*CD
Riboflavin(13C_6) 383.1675851 5.0600969 CD
Riboflavin(None) 377.1465731 5.075564267 CD
S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine(None) 271.0743703 9.574282725 CD
S-Adenosylmethionine(13C_2) 401.1515693 7.8641105 CD
S-Adenosylmethionine(13C_1) 400.146098 7.7325018 CD
S-Adenosylmethionine(None) 399.1434966 7.799232012 CD
senkyunolide B(None) 205.0856264 20.30652935 CD
Serine(None) 106.0496056 7.28269705 CD*,*InHouse*,*InHouse
Spermidine(None) 146.1649114 6.89371484 CD*,*CD
Spermine(None) 203.2226838 6.897019228 CD*,*CD
Sphinganine (d17:0)(None) 288.2888387 18.12407344 CD
syringol(13C_3) 158.0807722 14.64835875 CD
syringol(None) 155.070013 14.628887 CD
Temozolomide(None) 195.0626506 11.645127 CD
Thiamine(None) 265.1112887 6.835495469 CD
trans-Cinnamate(13C_3) 152.0703541 5.8570041 CD
trans-Cinnamate(None) 149.0593371 5.813691038 CD
trans-geranic acid(13C_1) 170.1253788 17.60197 CD
trans-geranic acid(None) 169.1219599 17.60021841 CD
Traumatin(13C_1) 214.1515971 17.18577657 CD
Traumatin(None) 213.1480719 17.16990212 CD
Traumatin(13C_3) 216.1590001 17.18566389 CD
Tributyl citrate(None) 378.2478364 20.22982 CD
Tryptophan(13C_1) 206.1004022 6.0021186 CD*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD
Tryptophan(None) 205.0968045 5.998861 CD*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD
Tyrosine(13C_1) 183.0842785 6.5960241 CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD*,*CD*,*CD*,*CD*,*CD
Tyrosine(13C_8) 190.1074041 6.663976314 CD*,*CD*,*InHouse*,*InHouse
Tyrosine(None) 182.0807754 6.599358806 CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD
UDP-N-acetyl-alpha-D-glucosamine(13C_3) 611.0958593 7.6675225 CD*,*CD
UDP-N-acetyl-alpha-D-glucosamine(13C_1) 609.0911724 7.682599025 CD*,*CD
UDP-N-acetyl-alpha-D-glucosamine(None) 608.0882914 7.684759073 CD
Urea(None) 61.03963424 4.787304305 CD*,*InHouse
Valeraldehyde, 2-methylene-, isopropylhydrazone(13C_1) 156.1574232 12.141545 CD
Valeraldehyde, 2-methylene-, isopropylhydrazone(None) 155.1540412 12.11559379 CD
Val-lys(13C_1) 247.1845564 7.9430757 CD
Val-lys(None) 246.180922 7.952178994 CD
Valyl-4-hydroxyproline(13C_1) 232.1372034 6.4310043 CD
Valyl-4-hydroxyproline(13C_3) 234.1435856 6.4357188 CD
Valyl-4-hydroxyproline(None) 231.1334274 6.4254189 CD
Valyl-4-hydroxyproline(13C_5) 236.1501523 6.4423761 CD
Valyl-4-hydroxyproline(13C_10) 241.1671329 6.4423761 CD
Valylproline(13C_1) 216.1418905 13.369546 CD
Valylproline(None) 215.1385899 13.41863863 CD
METABOLITES_END
#END