Study Data
| Project uploaded by: | Arun |
| Project ID: | IMP_100010 |
| Title: | Analysis of the metabolic profile of humans naturally exposed to RF-EM radiation |
| Project Description: | The world is experiencing exponential growth in communication, especially wireless communication. In recent times, wireless connectivity seems to become a part of daily life for everyone. Recent developments in low-cost, low-power, and miniature devices contribute to a significant rise in radiofrequency-electromagnetic field (RF-EM) radiation exposure in our environment, raising concern over its effect on biological systems. The inconsistent and conflicting research results make it difficult to draw definite conclusions about how RF-EM radiation affects living things. This study identified two micro-environments based on their level of exposure to cellular RF-EM radiation – one with significantly less exposure and another with very high exposure to RF-EM radiation. Emphasis is given to studying the metabolites in the urine samples of humans naturally exposed to these two different microenvironments to understand short-term metabolic dysregulations. The study found that the twenty-nine metabolites were dysregulated. Among them, 19 were downregulated, and 10 were upregulated. In particular, Glyoxylate and dicarboxylate and the TCA cycle metabolism pathway have been perturbed. The results indicated that high RF-EM radiation exposure is linked to oxidative stress. Further, the dysregulated metabolites were validated using the ROC curve analysis. |
| Research Area: | Biological Sciences |
| Funding Source: | ICGEB core funds |
| Project Contributors: | Neel Mani Rangesh, Arun Kumar Malaisamy, Nitesh Kumar, Sanjay Kumar |
| Study uploaded by: | Arun |
| Study ID: | IMS_100009 |
| Title: | Analysis of the metabolic profile of humans naturally exposed to RF-EM radiation |
| Summary: | The world is experiencing exponential growth in communication, especially wireless communication. In recent times, wireless connectivity seems to become a part of daily life for everyone. Recent developments in low-cost, low-power, and miniature devices contribute to a significant rise in radiofrequency-electromagnetic field (RF-EM) radiation exposure in our environment, raising concern over its effect on biological systems. The inconsistent and conflicting research results make it difficult to draw definite conclusions about how RF-EM radiation affects living things. This study identified two micro-environments based on their level of exposure to cellular RF-EM radiation – one with significantly less exposure and another with very high exposure to RF-EM radiation. Emphasis is given to studying the metabolites in the urine samples of humans naturally exposed to these two different microenvironments to understand short-term metabolic dysregulations. The study found that the twenty-nine metabolites were dysregulated. Among them, 19 were downregulated, and 10 were upregulated. In particular, Glyoxylate and dicarboxylate and the TCA cycle metabolism pathway have been perturbed. The results indicated that high RF-EM radiation exposure is linked to oxidative stress. Further, the dysregulated metabolites were validated using the ROC curve analysis. |
| Keywords: | NMR spectroscopy, metabolomics, microenvironment, oxidative metabolites, RF-EM radiation |
| Publication: | https://doi.org/10.1007/s11306-024-02121-2 |
| Release Date: | Sept. 16, 2025 |
| Study Type: | Nuclear Magnetic Resonance (NMR) |
| Data Type: | Untargeted |
| IEC/IBSC Approval Number : | 1145/IEC /IGIMS/2019/16.10.2019. |
| Sr.No | Sample ID | Sample Name | Organism | Source | Sample Preparation Protocol | Sample Type | Experimental Condition | Time of treatment | Variant/Variety | Gender | Age | Replicates | Storage Conditions | Extraction Protocol | Number of files per sample |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | IMSM_100570 | B21 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 21 | N/A | -80 |
N/A |
||||
| 22 | IMSM_100571 | B22 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 35 | N/A | -80 |
N/A |
||||
| 23 | IMSM_100572 | B23 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 27 | N/A | -80 |
N/A |
||||
| 24 | IMSM_100573 | B24 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 19 | N/A | -80 |
N/A |
||||
| 25 | IMSM_100574 | B25 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 31 | N/A | -80 |
N/A |
||||
| 26 | IMSM_100575 | B26 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 40 | N/A | -80 |
N/A |
||||
| 27 | IMSM_100576 | B27 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 38 | N/A | -80 |
N/A |
||||
| 28 | IMSM_100577 | B28 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 45 | N/A | -80 |
N/A |
||||
| 29 | IMSM_100578 | B29 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 35 | N/A | -80 |
N/A |
||||
| 30 | IMSM_100579 | B30 | Homo sapiens | 9606 | Urine | The urine samples were thawed during NMR measurements, and 0.5 ml of urine samples were transferred to a 1.5 ml centrifuge tube to eliminate contaminants of larger molecules. The samples were centrifuged at 10000g at 4 °C for 10 minutes to remove solid debris. Next, 180 µl of urine samples in the supernatant (metabolite) were transferred to a fresh centrifuge tube, and 20 µl NMR buffer (1.5 M KH2PO4, 2 mM NaN3, 5.8 mM sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4 in D2O pH 7.4) was gently mixed. The resulting solutions were transferred to separate 3 mm NMR tubes. | less exposed to RF-EMF radiation | Male | 46 | N/A | -80 |
N/A |
| Sr.No | NMR Exp ID | Sample Name/ID | Reference Standard | NMR Instrument Name | NMR Instrument Type | NMR Experiment Type | NMR Spectrometer Frequency | NMR Probe | NMR Probe temperature | NMR Solvent | NMR tube size | Data Transformation (Software/s Used) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | IME_100408 | B1 / IMSM_100550 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| 2 | IME_100409 | B2 / IMSM_100551 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| 3 | IME_100410 | B3 / IMSM_100552 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| 4 | IME_100411 | B4 / IMSM_100553 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| 5 | IME_100412 | B5 / IMSM_100554 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| 6 | IME_100413 | B6 / IMSM_100555 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| 7 | IME_100414 | B7 / IMSM_100556 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| 8 | IME_100415 | B8 / IMSM_100557 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| 9 | IME_100416 | B9 / IMSM_100558 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| 10 | IME_100417 | B10 / IMSM_100559 | DSS | Bruker Avance Neo | Solution NMR | 1D 1H | 500 | cryogenic 5 mm TCI probe head | 298k | D2O | 3mm | topspin |
| Sr.No | First name | Last name | Organization | Designation | |
|---|---|---|---|---|---|
| 1 | Sanjay | Kumar | skumar@bitmesra.ac.in | Birla Institute of Technology, Ranchi ... | principal_investigator |
| 2 | Nitesh | Kumar | niteshjnu@gmail.com | Indira Gandhi Institute of Medical Sciences, Patna | scientist |
| 3 | Arun Kumar | Malaisamy | makias191@gmail.com | International Centre for Genetic Engineering and Biotechnology, New Delhi | research_scholar |
| 4 | Neel Mani | Rangesh | neelmr@gmail.com | Birla Institute of Technology, Ranchi ... | principal_investigator |
| Sr.No | ftprun ID | NMR Exp ID | NMR Data Files |
|---|---|---|---|
| 1 | IMR_101007 | IME_100408 | B1.zip |
| 2 | IMR_101008 | IME_100409 | B10.zip |
| 3 | IMR_101009 | IME_100410 | B11.zip |
| 4 | IMR_101010 | IME_100411 | B12.zip |
| 5 | IMR_101011 | IME_100412 | B13.zip |
| 6 | IMR_101012 | IME_100413 | B14.zip |
| 7 | IMR_101013 | IME_100414 | B15.zip |
| 8 | IMR_101014 | IME_100415 | B16.zip |
| 9 | IMR_101015 | IME_100416 | B17.zip |
| 10 | IMR_101016 | IME_100417 | B18.zip |
Download Metabolite/Compound
| Sr.No | Structure | Details |
|---|---|---|
| 1 |
|
AconitateCHEBI ID: 16383 PubChem ID: 643757 Chemical Formula: C6H6O6 Smiles: OC(=O)C\C(=C\C(O)=O)C(O)=O InChI: InChI Identifier InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- Mass to charge: NA Retention Time: NA Chemical Shift: 6.58 (S) |
| 2 |
|
FumarateCHEBI ID: 18012 PubChem ID: 444972 Chemical Formula: C4H4O4 Smiles: OC(=O)\C=C\C(O)=O InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ Mass to charge: NA Retention Time: NA Chemical Shift: 6.51 (S) |
| 3 |
|
ethanolCHEBI ID: 16236 PubChem ID: 702 Chemical Formula: C2H6O Smiles: CCO InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 Mass to charge: NA Retention Time: NA Chemical Shift: 1.16 - 1.19 (t) |
| 4 |
|
FormateCHEBI ID: 30751 PubChem ID: 284 Chemical Formula: CH2O2 Smiles: OC=O InChI: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) Mass to charge: NA Retention Time: NA Chemical Shift: 8.4 (S) |
| 5 |
|
allantoinCHEBI ID: 15676 PubChem ID: 204 Chemical Formula: C4H6N4O3 Smiles: NC(=O)NC1NC(=O)NC1=O InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) Mass to charge: NA Retention Time: NA Chemical Shift: 5.38 (S) |
| 6 |
|
GlucoseCHEBI ID: 15903 PubChem ID: 64689 Chemical Formula: C6H12O6 Smiles: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 Mass to charge: NA Retention Time: NA Chemical Shift: 5.2, 4.6 (d) |
| 7 |
|
TrigonellineCHEBI ID: 18123 PubChem ID: 5570 Chemical Formula: C7H7NO2 Smiles: C[N+]1=CC=CC(=C1)C([O-])=O InChI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 Mass to charge: NA Retention Time: NA Chemical Shift: 9.11 (S) |
| 8 |
|
CitrateCHEBI ID: 30769 PubChem ID: 311 Chemical Formula: C6H8O7 Smiles: OC(=O)CC(O)(CC(O)=O)C(O)=O InChI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) Mass to charge: NA Retention Time: NA Chemical Shift: 2.66-2.70 |
| 9 |
|
4-HPACHEBI ID: 31128 PubChem ID: 96009 Chemical Formula: C8H8O3 Smiles: CC(=O)OC1=CC=C(O)C=C1 InChI: InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3 Mass to charge: NA Retention Time: NA Chemical Shift: 3.44 (s) |
| 10 |
|
methanolCHEBI ID: 17790 PubChem ID: 887 Chemical Formula: CH4O Smiles: CO InChI: InChI=1S/CH4O/c1-2/h2H,1H3 Mass to charge: NA Retention Time: NA Chemical Shift: 3.35 (s) |
| 11 |
|
N,N-DimethylglycineCHEBI ID: 17724 PubChem ID: 673 Chemical Formula: C4H9NO2 Smiles: CN(C)CC(O)=O InChI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) Mass to charge: NA Retention Time: NA Chemical Shift: 3.71 (s) |
| 12 |
|
SuccinateCHEBI ID: 15741 PubChem ID: 1738118 Chemical Formula: C4H6O4 Smiles: OC(=O)CCC(O)=O InChI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) Mass to charge: NA Retention Time: NA Chemical Shift: 2.4 (s) |
| 13 |
|
AcetateCHEBI ID: 15366 PubChem ID: 176 Chemical Formula: C2H4O2 Smiles: CC(O)=O InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4 Mass to charge: NA Retention Time: NA Chemical Shift: 1.91 (S) |
| 14 |
|
IMPCHEBI ID: 17202 PubChem ID: 8582 Chemical Formula: C10H13N4O8P Smiles: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O InChI: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 Mass to charge: NA Retention Time: NA Chemical Shift: 8.2 (s) |
| 15 |
|
3-hydroxyisovalerateCHEBI ID: 139272 PubChem ID: 107802 Chemical Formula: C5H10O3 Smiles: CCC(O)CC(O)=O InChI: InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8) Mass to charge: NA Retention Time: NA Chemical Shift: 1.25 (s) |
| 16 |
|
2-hydroxyisovalerateCHEBI ID: 60647 PubChem ID: 98009 Chemical Formula: C5H10O3 Smiles: CCCC(O)C(O)=O InChI: InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) Mass to charge: NA Retention Time: NA Chemical Shift: 0.95 (d) |
| 17 |
|
hippurateCHEBI ID: 18089 PubChem ID: 464 Chemical Formula: C9H9NO3 Smiles: OC(=O)CNC(=O)C1=CC=CC=C1 InChI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) Mass to charge: NA Retention Time: NA Chemical Shift: 7.8 |
| 18 |
|
AnserineCHEBI ID: 18323 PubChem ID: 112072 Chemical Formula: C10H16N4O3 Smiles: CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O InChI: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 Mass to charge: NA Retention Time: NA Chemical Shift: 3.76 (s) |
| 19 |
|
GalactoseCHEBI ID: 28061 PubChem ID: 439357 Chemical Formula: C6H12O6 Smiles: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 Mass to charge: NA Retention Time: NA Chemical Shift: 5.26 (d) |
| 20 |
|
TMAOCHEBI ID: 15724 PubChem ID: 1145 Chemical Formula: C3H9NO Smiles: C[N+](C)([O-])C InChI: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 Mass to charge: NA Retention Time: NA Chemical Shift: 3.25 (s) |
| 21 |
|
NACCHEBI ID: 28939 PubChem ID: 12035 Chemical Formula: C5H9NO3S Smiles: CC(=O)N[C@@H](CS)C(O)=O InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 Mass to charge: NA Retention Time: NA Chemical Shift: 2.06 (s) |
| 22 |
|
3-indoxylsulfateCHEBI ID: 43355 PubChem ID: 10258 Chemical Formula: C8H7NO4S Smiles: OS(=O)(=O)OC1=CNC2=CC=CC=C12 InChI: InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) Mass to charge: NA Retention Time: NA Chemical Shift: 7.68-7.71 (d) |
| 23 |
|
2-deosxyadenosineCHEBI ID: 17256 PubChem ID: 13730 Chemical Formula: C10H13N5O3 Smiles: NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1 InChI: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 Mass to charge: NA Retention Time: NA Chemical Shift: 8.18 (s) |
| 24 |
|
glycineCHEBI ID: 15428 PubChem ID: 750 Chemical Formula: C2H5NO2 Smiles: NCC(O)=O InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Mass to charge: NA Retention Time: NA Chemical Shift: 3.55 (s) |
| 25 |
|
adenineCHEBI ID: 16708 PubChem ID: 190 Chemical Formula: C5H5N5 Smiles: NC1=C2NC=NC2=NC=N1 InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) Mass to charge: NA Retention Time: NA Chemical Shift: 8.2 |
| 26 |
|
TaurineCHEBI ID: 15891 PubChem ID: 1123 Chemical Formula: C2H7NO3S Smiles: NCCS(O)(=O)=O InChI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) Mass to charge: NA Retention Time: NA Chemical Shift: 3.4-3.44 (t) |
| 27 |
|
GalactarateCHEBI ID: 30852 PubChem ID: 3037582 Chemical Formula: C6H10O8 Smiles: O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- Mass to charge: NA Retention Time: NA Chemical Shift: 3.95 (s) |
| 28 |
|
1-methylnicotinamideCHEBI ID: 16797 PubChem ID: 457 Chemical Formula: C7H9N2O Smiles: C[N+]1=CC=CC(=C1)C(N)=O InChI: InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 Mass to charge: NA Retention Time: NA Chemical Shift: 9.27(s) |
| 29 |
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SAHCHEBI ID: 71176 PubChem ID: 439155 Chemical Formula: C14H20N6O5S Smiles: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)=O InChI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 Mass to charge: NA Retention Time: NA Chemical Shift: 8.36 (s) |