Study Data


Go back

MS Study

Project uploaded by: Joveeta
Project ID: IMP_100020
Title: Understanding the impact of Immunosenescence in bacterial endophthalmitis
Project Description: Endophthalmitis is a sight threatening infection occurring when pathogens gain access to the inner coats of the eye. Delayed presentation of the patients to the hospital and rapid progression of the infection often leads to poor disease prognosis and vision loss despite prompt treatment administration. Regardless of the massive advancement in the infrastructure and strict adherence to the healthcare sterilization protocols, incidence of endophthalmitis in India remains up to 1.2%. With aging population on a steady rise, number of cataract surgeries and therapeutic interventions for glaucoma, age-related macular degeneration and other retinal ailments, have also increased and so is the risk of endophthalmitis. Endophthalmitis in aged individuals (>60 years) is therapeutically challenging and one of the major reason is the poor understanding of the immunology of aging. The burden of the senescent cells in the aged individuals will bring about a multifactorial changes leading to immunosenescence, inflammaging and immunometabolism. Multiomics has gained a lot of popularity in the recent decades and metabolomics studies have analysed the interplay of small molecules in driving the aging process and also its associated biological processes including immunometabolism. Metabolic control of the immune system provides insight into the cellular mechanisms influencing immune cells fate and functions. Additionally, metabolic pathways such as fatty acid oxidation, glycolysis, amino acid metabolism, tricarboxylic acid and fatty acid synthesis regulate cell extrinsic and intrinsic signals modulating immune cell metabolism especially T cell metabolism. T cell function requires complex orchestration of metabolic switching and it is hypothesized that T cells also undergo senescence since they lose the ability to secrete cytokines. Comparative analysis of metabolic regulations of senescence and inflammation in young and aged individuals during endophthalmitis could pave way for deeper insights into the pathobiology and progression of infection. This study answers some of the major unanswered questions. (1) Does senescence of retinal cells affect the infection resolution in aged individuals? (2) How does metabolites regulate senescence and inflammation in endophthalmitis? (3) Does clearance of senescent cells with senolytics improve treatment outcome and vision recovery? The outcome of this study might possibly alter the current treatment administered to aged individuals. With the possibility of strong translational value, we aim to take the identified and in vivo assessed senolytics and senomorphics to clinical trials.
Research Area: Biological Sciences
Funding Source: Hyderabad Eye Research Foundation
Project Contributors: Sreyasi Maiti, Joveeta Joseph

Study uploaded by: Joveeta
Study ID: IMS_100016
Title: Understanding the impact of immunosenescence in bacterial endophthalmitis
Summary: In our study, we observed the elevated presence of metabolites such as hippuric acid, taurine, phenylalanine, and N-acetyl-l-aspartic acid in aged individuals with endophthalmitis. Understanding these metabolic shifts can provide insights into the pathophysiology of age-related diseases while also opening up additional avenues for developing new diagnostic and therapeutic approaches. Dysregulation in metabolites belonging to the purine, carnitine, TCA cycle, polyamine, and amino acid (arginine, histidine, and taurine) metabolic pathways was commonly altered in older patients with endophthalmitis. Targeting these metabolic pathways and addressing the weakened metabolic responses or chronic inflammation associated with aging could lead to the development of innovative therapeutic strategies, such as anti-apoptotic or senolytic agents, ultimately providing potential therapeutic insights and enhancing clinical outcomes.
Publication: Age-Associated Alterations in the Metabolome of Human Vitreous in Bacterial Endophthalmitis
Release Date: Dec. 18, 2024
Study Type: Mass Spectrometry (MS)
Data Type: Untargeted
IEC/IBSC Approval Number : LEC-BHR-P-05-23-1045

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
1 IMSM_100882 CO5 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A F 69 3 minus 20°

N/A
2 IMSM_100881 CO4 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A M 65 3 minus 20°

N/A
3 IMSM_100880 CO3 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A F 62 3 minus 20°

N/A
4 IMSM_100879 CO2 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A F 62 3 minus 20°

N/A
5 IMSM_100878 CO1 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A F 70 3 minus 20°

N/A
6 IMSM_100877 O8 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A F 66 3 minus 20°

N/A
7 IMSM_100876 O6 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A F 61 3 minus 20°

N/A
8 IMSM_100875 O5 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 67 3 minus 20°

N/A
9 IMSM_100874 O3 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 66 3 minus 20°

N/A
10 IMSM_100873 O2 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A F 72 3 minus 20°

N/A
11 IMSM_100872 O1 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 61 3 minus 20°

N/A
12 IMSM_100871 CM5 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A M 45 3 minus 20°

N/A
13 IMSM_100870 CM4 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A M 56 3 minus 20°

N/A
14 IMSM_100869 CM3 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A M 55 3 minus 20°

N/A
15 IMSM_100868 CM2 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A M 39 3 minus 20°

N/A
16 IMSM_100867 M6 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 49 3 minus 20°

N/A
17 IMSM_100866 M5 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 50 3 minus 20°

N/A
18 IMSM_100865 M4 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 48 3 minus 20°

N/A
19 IMSM_100864 M3 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 40 3 minus 20°

N/A
20 IMSM_100863 M2 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 51 3 minus 20°

N/A
21 IMSM_100862 CY5 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A M 28 3 minus 20°

N/A
22 IMSM_100861 CY4 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A M 26 3 minus 20°

N/A
23 IMSM_100860 CY3 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A F 26 3 minus 20°

N/A
24 IMSM_100859 CY2 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous non-infectious N/A N/A M 22 3 minus 20°

N/A
25 IMSM_100858 Y6 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 18 3 minus 20°

N/A
26 IMSM_100857 Y5 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 12 3 minus 20°

N/A
27 IMSM_100856 Y4 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 25 3 minus 20°

N/A
28 IMSM_100855 Y3 Pseudomonas aeruginosa Human Vitreous N/A Human Vitreous Diseased N/A N/A M 13 3 minus 20°

N/A

Sr.No MS Exp ID Technique Sample Name/ID Mass Spectrometer Type MS Instrument Name MS Instrument type MS Ionization Method Ion Mode/Scan Polarity Data Transformation (Software/s Used)
1 IME_100506 MS (Mass Spectrometry) Y3 / IMSM_100855 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
2 IME_100507 MS (Mass Spectrometry) Y4 / IMSM_100856 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
3 IME_100508 MS (Mass Spectrometry) Y5 / IMSM_100857 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
4 IME_100509 MS (Mass Spectrometry) Y6 / IMSM_100858 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
5 IME_100510 MS (Mass Spectrometry) CY2 / IMSM_100859 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
6 IME_100511 MS (Mass Spectrometry) CY3 / IMSM_100860 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
7 IME_100512 MS (Mass Spectrometry) CY4 / IMSM_100861 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
8 IME_100513 MS (Mass Spectrometry) CY5 / IMSM_100862 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
9 IME_100514 MS (Mass Spectrometry) M2 / IMSM_100863 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
10 IME_100515 MS (Mass Spectrometry) M3 / IMSM_100864 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
11 IME_100516 MS (Mass Spectrometry) M4 / IMSM_100865 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
12 IME_100517 MS (Mass Spectrometry) M5 / IMSM_100866 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
13 IME_100518 MS (Mass Spectrometry) M6 / IMSM_100867 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
14 IME_100519 MS (Mass Spectrometry) CM2 / IMSM_100868 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
15 IME_100520 MS (Mass Spectrometry) CM3 / IMSM_100869 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
16 IME_100521 MS (Mass Spectrometry) CM4 / IMSM_100870 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
17 IME_100522 MS (Mass Spectrometry) CM5 / IMSM_100871 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
18 IME_100523 MS (Mass Spectrometry) O1 / IMSM_100872 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
19 IME_100524 MS (Mass Spectrometry) O2 / IMSM_100873 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
20 IME_100525 MS (Mass Spectrometry) O3 / IMSM_100874 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
21 IME_100526 MS (Mass Spectrometry) O5 / IMSM_100875 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
22 IME_100527 MS (Mass Spectrometry) O6 / IMSM_100876 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
23 IME_100528 MS (Mass Spectrometry) O8 / IMSM_100877 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
24 IME_100529 MS (Mass Spectrometry) CO1 / IMSM_100878 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
25 IME_100530 MS (Mass Spectrometry) CO2 / IMSM_100879 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
26 IME_100531 MS (Mass Spectrometry) CO3 / IMSM_100880 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
27 IME_100532 MS (Mass Spectrometry) CO4 / IMSM_100881 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software
28 IME_100533 MS (Mass Spectrometry) CO5 / IMSM_100882 TripleTOF 5600+ System ABI Sciex 5500 QTrap high-resolution MS and tandem mass spectrometry (MS/MS) Duo Spray Ion Source Positive and Negative ran separately SCIEX MarkerView Software

Sr.No First name Last name Email Organization Designation
1 Joveeta Joseph joveeta@lvpei.org LV Prasad Eye Institute principal_investigator
2 Vivek Pravin Dave vivekdave@lvpei.org LV Prasad Eye Institute others
3 Dhanwini Rudraprasad dhanwini123@gmail.com LV Prasad Eye Institute research_scholar
4 Lakshminarayanan Gowtham gowthamkpm@gmail.com LV Prasad Eye Institute postdoctoral_researcher
5 Sreyasi Maiti sreyasideeni@gmail.com LV Prasad Eye Institute research_scholar

Sr.No ftprun ID MS Exp ID MS Data Files
1 IMR_101105 IME_100506 A vs B Neg Individual Polarity (Raw).xlsx
2 IMR_101106 IME_100507 A vs B Pos Individual Polarity (Raw).xlsx
3 IMR_101107 IME_100508 A vs B Neg Individual Polarity (Raw).xlsx
4 IMR_101108 IME_100509 A vs B Pos Individual Polarity (Raw).xlsx
5 IMR_101109 IME_100510 A vs C Pos Individual Polarity (RAW).xlsx
6 IMR_101110 IME_100511 A vs C Pos Individual Polarity (RAW).xlsx
7 IMR_101111 IME_100512 A vs C Neg Individual Polarity (RAW).xlsx
8 IMR_101112 IME_100513 A vs C Pos Individual Polarity (RAW).xlsx
9 IMR_101113 IME_100514 C vs D Neg Individual Polarity (Raw).xlsx
10 IMR_101114 IME_100515 C vs D Pos Individual Polarity (Raw).xlsx
11 IMR_101115 IME_100516 C vs D Neg Individual Polarity (Raw).xlsx
12 IMR_101116 IME_100517 C vs D Pos Individual Polarity (Raw).xlsx
13 IMR_101117 IME_100518 C vs E Neg individual polarity (Raw).xlsx
14 IMR_101118 IME_100519 C vs E Pos Individual Polarity (Raw).xlsx
15 IMR_101119 IME_100520 C vs E Neg individual polarity (Raw).xlsx
16 IMR_101120 IME_100521 C vs E Pos Individual Polarity (Raw).xlsx
17 IMR_101121 IME_100522 E vs A Neg Individual Polarity (Raw).xlsx
18 IMR_101122 IME_100523 E vs A Pos Individual Polarity (Raw).xlsx
19 IMR_101123 IME_100524 E vs A Neg Individual Polarity (Raw).xlsx
20 IMR_101124 IME_100525 E vs A Pos Individual Polarity (Raw).xlsx
21 IMR_101125 IME_100526 E vs F Neg Individual Polarity (Raw).xlsx
22 IMR_101126 IME_100527 E vs F Pos Individual Polarity (Raw).xlsx
23 IMR_101127 IME_100528 E vs F Neg Individual Polarity (Raw).xlsx
24 IMR_101128 IME_100529 E vs F Pos Individual Polarity (Raw).xlsx
25 IMR_101129 IME_100530 A vs B Neg Individual Polarity (Raw).xlsx
26 IMR_101130 IME_100531 A vs B Neg Individual Polarity (Raw).xlsx
27 IMR_101131 IME_100532 A vs B Neg Individual Polarity (Raw).xlsx
28 IMR_101132 IME_100533 A vs B Neg Individual Polarity (Raw).xlsx

Metabolite/Compound File: All_Infection_ABC.csv
Sr.No Structure Details
1 Molecular Structure

Butyrylcarnitine

CHEBI ID: CHEBI:7676

PubChem ID: 213144

Chemical Formula: C11H21NO4

Smiles: CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI: InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3

Mass to charge: NA

Retention Time: NA
2 Molecular Structure

Arachidonic acid

CHEBI ID: CHEBI:15843

PubChem ID: 444899

Chemical Formula: C20H32O2

Smiles: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

Mass to charge: NA

Retention Time: NA
3 Molecular Structure

2-Hydroxybutyric acid

CHEBI ID: CHEBI:1148

PubChem ID: 11266

Chemical Formula: C4H8O3

Smiles: CCC(O)C(O)=O

InChI: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)

Mass to charge: NA

Retention Time: NA
4 Molecular Structure

1H-Indole-3-propanoic acid

CHEBI ID: CHEBI:43580

PubChem ID: 3744

Chemical Formula: C11H11NO2

Smiles: OC(=O)CCc1c[nH]c2ccccc12

InChI: InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

Mass to charge: NA

Retention Time: NA
5 Molecular Structure

1-Methyladenosine

CHEBI ID: CHEBI:16020

PubChem ID: 27476

Chemical Formula: C11H15N5O4

Smiles: Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI: InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1

Mass to charge: NA

Retention Time: NA
6 Molecular Structure

2,3-Dinor-6-keto-prostaglandin F1

CHEBI ID: CHEBI:73944

PubChem ID: 5283084

Chemical Formula: C18H30O6

Smiles: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O

InChI: InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1

Mass to charge: NA

Retention Time: NA
7 Molecular Structure

3-Hydroxybutyrylcarnitine

CHEBI ID: CHEBI:72995

PubChem ID: 71464477

Chemical Formula: C11H21NO5

Smiles: CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI: InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3

Mass to charge: NA

Retention Time: NA
8 Molecular Structure

3-Indoleacetic acid

CHEBI ID: CHEBI:16411

PubChem ID: 802

Chemical Formula: C10H9NO2

Smiles: OC(=O)Cc1c[nH]c2ccccc12

InChI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

Mass to charge: NA

Retention Time: NA
9 Molecular Structure

3-Phosphoglyceric acid

CHEBI ID: CHEBI:17050

PubChem ID: 724

Chemical Formula: C3H7O7P

Smiles: OC(COP(O)(O)=O)C(O)=O

InChI: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)

Mass to charge: NA

Retention Time: NA
10 Molecular Structure

3'-Sialyllactose

CHEBI ID: NA

PubChem ID: 165618857

Chemical Formula: C23H39NO19

Smiles: CC(=O)N[C@H]1[C@H](C[C@@](O[C@@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O

InChI: InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13-,14+,15+,16-,17+,18+,19-,20-,21-,23-/m0/s1

Mass to charge: NA

Retention Time: NA
11 Molecular Structure

5-Methyltetrahydrofolic acid

CHEBI ID: NA

PubChem ID: 135415868

Chemical Formula: C20H25N7O6

Smiles: CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI: InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1

Mass to charge: NA

Retention Time: NA
12 Molecular Structure

Pregnanetriol

CHEBI ID: CHEBI:34464

PubChem ID: 101967

Chemical Formula: C21H36O3

Smiles: C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1

Mass to charge: NA

Retention Time: NA
13 Molecular Structure

6-Keto-prostaglandin F1

CHEBI ID: CHEBI:28158

PubChem ID: 5280888

Chemical Formula: C20H34O6

Smiles: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O

InChI: InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1

Mass to charge: NA

Retention Time: NA
14 Molecular Structure

7.beta.,17.alpha.-Dimethyl-5.beta.-androstane-3.alpha.,17.beta.-diol

CHEBI ID: NA

PubChem ID: 102250712

Chemical Formula: C21H36O2

Smiles: C[C@H]1C[C@@H]2C[C@@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C)O

InChI: InChI=1S/C21H36O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14+,15+,16-,17-,18+,19-,20-,21-/m0/s1

Mass to charge: NA

Retention Time: NA
15 Molecular Structure

Acetylcholine cation

CHEBI ID: CHEBI:15355

PubChem ID: 187

Chemical Formula: C7H16NO2

Smiles: CC(=O)OCC[N+](C)(C)C

InChI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

Mass to charge: NA

Retention Time: NA
16 Molecular Structure

Acetyl-DL-carnitine

CHEBI ID: CHEBI:73024

PubChem ID: 1

Chemical Formula: C9H17NO4

Smiles: CC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3

Mass to charge: NA

Retention Time: NA
17 Molecular Structure

Adenine

CHEBI ID: CHEBI:16708

PubChem ID: 190

Chemical Formula: C5H5N5

Smiles: Nc1ncnc2[nH]cnc12

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
18 Molecular Structure

Adenosine 5'-monophosphate

CHEBI ID: CHEBI:16027

PubChem ID: 6083

Chemical Formula: C10H14N5O7P

Smiles: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Mass to charge: NA

Retention Time: NA
19 Molecular Structure

O-Adipoylcarnitine

CHEBI ID: CHEBI:68568

PubChem ID: 71296139

Chemical Formula: C13H23NO6

Smiles: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC(O)=O

InChI: InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)

Mass to charge: NA

Retention Time: NA
20 Molecular Structure

Cholesteryl acetate

CHEBI ID: CHEBI:78242

PubChem ID: 2723897

Chemical Formula: C29H48O2

Smiles: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O

InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

Mass to charge: NA

Retention Time: NA
21 Molecular Structure

Choline cation

CHEBI ID: CHEBI:15354

PubChem ID: 305

Chemical Formula: C5H14NO

Smiles: C[N+](C)(C)CCO

InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

Mass to charge: NA

Retention Time: NA
22 Molecular Structure

Citric acid

CHEBI ID: CHEBI: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
23 Molecular Structure

Creatine

CHEBI ID: CHEBI:16919

PubChem ID: 586

Chemical Formula: C4H9N3O2

Smiles: CN(CC(O)=O)C(N)=N

InChI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

Mass to charge: NA

Retention Time: NA
24 Molecular Structure

Creatinine

CHEBI ID: CHEBI:16737

PubChem ID: 588

Chemical Formula: C4H7N3O

Smiles: CN1CC(=O)NC1=N

InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

Mass to charge: NA

Retention Time: NA
25 Molecular Structure

Cytosine

CHEBI ID: CHEBI:16040

PubChem ID: 597

Chemical Formula: C4H5N3O

Smiles: Nc1cc[nH]c(=O)n1

InChI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)

Mass to charge: NA

Retention Time: NA
26 Molecular Structure

Decanoyl-L-carnitine

CHEBI ID: CHEBI:28717

PubChem ID: 11953821

Chemical Formula: C17H33NO4

Smiles: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O

InChI: InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1

Mass to charge: NA

Retention Time: NA
27 Molecular Structure

Dihomo-gamma-linolenic acid

CHEBI ID: CHEBI:53486

PubChem ID: 5280581

Chemical Formula: C20H34O2

Smiles: CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O

InChI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

Mass to charge: NA

Retention Time: NA
28 Molecular Structure

Homoleucine

CHEBI ID: NA

PubChem ID: 94817

Chemical Formula: C7H15NO2

Smiles: CC(C)CC[C@@H](C(=O)O)N

InChI: InChI=1S/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1

Mass to charge: NA

Retention Time: NA
29 Molecular Structure

Arginine

CHEBI ID: CHEBI:16467

PubChem ID: 6322

Chemical Formula: C6H14N4O2

Smiles: N[C@@H](CCCNC(N)=N)C(O)=O

InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

Mass to charge: NA

Retention Time: NA
30 Molecular Structure

Indole-3-lactic acid

CHEBI ID: CHEBI:24813

PubChem ID: 92904

Chemical Formula: C11H11NO3

Smiles: OC(Cc1c[nH]c2ccccc12)C(O)=O

InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)

Mass to charge: NA

Retention Time: NA
31 Molecular Structure

Ornithine

CHEBI ID: CHEBI:15729

PubChem ID: 6262

Chemical Formula: C5H12N2O2

Smiles: NCCC[C@H](N)C(O)=O

InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

Mass to charge: NA

Retention Time: NA
32 Molecular Structure

Phenylalanine

CHEBI ID: CHEBI:17295

PubChem ID: 6140

Chemical Formula: C9H11NO2

Smiles: N[C@@H](Cc1ccccc1)C(O)=O

InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

Mass to charge: NA

Retention Time: NA
33 Molecular Structure

Pyroglutamic acid

CHEBI ID: CHEBI:18183

PubChem ID: 7405

Chemical Formula: C5H7NO3

Smiles: OC(=O)[C@@H]1CCC(=O)N1

InChI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

Mass to charge: NA

Retention Time: NA
34 Molecular Structure

D-Ribose

CHEBI ID: CHEBI:47006

PubChem ID: 10975657

Chemical Formula: C5H10O5

Smiles: O[C@@H]1COC(O)[C@H](O)[C@@H]1O

InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1

Mass to charge: NA

Retention Time: NA
35 Molecular Structure

Guanine

CHEBI ID: CHEBI:16235

PubChem ID: 135398634

Chemical Formula: C5H5N5O

Smiles: C12=C(N=C(NC1=O)N)NC=N2

InChI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

Mass to charge: NA

Retention Time: NA
36 Molecular Structure

Guanosine

CHEBI ID: CHEBI:16750

PubChem ID: 135398635

Chemical Formula: C10H13N5O5

Smiles: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

Mass to charge: NA

Retention Time: NA
37 Molecular Structure

cyclic GMP

CHEBI ID: CHEBI:16356

PubChem ID: 135398570

Chemical Formula: C10H12N5O7P

Smiles: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O

InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

Mass to charge: NA

Retention Time: NA
38 Molecular Structure

Hexanoyl-L-carnitine

CHEBI ID: CHEBI:84834

PubChem ID: 3246938

Chemical Formula: C13H25NO4

Smiles: [C@H](OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]

InChI: InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1

Mass to charge: NA

Retention Time: NA
39 Molecular Structure

Hydrocortisone

CHEBI ID: CHEBI:17650

PubChem ID: 5754

Chemical Formula: C21H30O5

Smiles: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO

InChI: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

Mass to charge: NA

Retention Time: NA
40 Molecular Structure

Hypoxanthine

CHEBI ID: CHEBI:17368

PubChem ID: 135398638

Chemical Formula: C5H4N4O

Smiles: O=c1[nH]cnc2nc[nH]c12

InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

Mass to charge: NA

Retention Time: NA
41 Molecular Structure

Isobutyryl-L-carnitine

CHEBI ID: CHEBI:84838

PubChem ID: 168379

Chemical Formula: C11H21NO4

Smiles: CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

InChI: InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1

Mass to charge: NA

Retention Time: NA
42 Molecular Structure

Isovalerylcarnitine

CHEBI ID: CHEBI:73025

PubChem ID: 6426851

Chemical Formula: C12H23NO4

Smiles: CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI: InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3

Mass to charge: NA

Retention Time: NA
43 Molecular Structure

L-Citrulline

CHEBI ID: CHEBI:16349

PubChem ID: 9750

Chemical Formula: C6H13N3O3

Smiles: N[C@@H](CCCNC(N)=O)C(O)=O

InChI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

Mass to charge: NA

Retention Time: NA
44 Molecular Structure

Leukotriene B3

CHEBI ID: CHEBI:189035

PubChem ID: 6439476

Chemical Formula: C20H34O4

Smiles: O[C@@H](CCCCCCCC)/C=C/C=C\C=C\[C@H](O)CCCC(O)=O

InChI: InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7-,14-10+,15-11+/t18-,19-/m0/s1

Mass to charge: NA

Retention Time: NA
45 Molecular Structure

Leukotriene B4 ethanolamide

CHEBI ID: CHEBI:15647

PubChem ID: 5280492

Chemical Formula: C20H32O4

Smiles: CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1

Mass to charge: NA

Retention Time: NA
46 Molecular Structure

L-Glutamine

CHEBI ID: CHEBI:18050

PubChem ID: 5961

Chemical Formula: C5H10N2O3

Smiles: N[C@@H](CCC(N)=O)C(O)=O

InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

Mass to charge: NA

Retention Time: NA
47 Molecular Structure

L-Isoleucine

CHEBI ID: CHEBI:17191

PubChem ID: 6306

Chemical Formula: C6H13NO2

Smiles: OC([C@H]([C@H](CC)C)N)=O

InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

Mass to charge: NA

Retention Time: NA
48 Molecular Structure

L-Kynurenine

CHEBI ID: CHEBI:16946

PubChem ID: 161166

Chemical Formula: C10H12N2O3

Smiles: N[C@@H](CC(=O)c1ccccc1N)C(O)=O

InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

Mass to charge: NA

Retention Time: NA
49 Molecular Structure

L-Methionine

CHEBI ID: CHEBI:16643

PubChem ID: 6137

Chemical Formula: C5H11NO2S

Smiles: CSCC[C@H](N)C(O)=O

InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

Mass to charge: NA

Retention Time: NA
50 Molecular Structure

L-Propionylcarnitine

CHEBI ID: CHEBI:53210

PubChem ID: 188824

Chemical Formula: C10H19NO4

Smiles: CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

InChI: InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1

Mass to charge: NA

Retention Time: NA
51 Molecular Structure

L-Tryptophan

CHEBI ID: CHEBI:16828

PubChem ID: 6305

Chemical Formula: C11H12N2O2

Smiles: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

Mass to charge: NA

Retention Time: NA
52 Molecular Structure

L-Tyrosine

CHEBI ID: CHEBI:17895

PubChem ID: 6057

Chemical Formula: C9H11NO3

Smiles: N[C@@H](Cc1ccc(O)cc1)C(O)=O

InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

Mass to charge: NA

Retention Time: NA
53 Molecular Structure

Methyl deoxycholate

CHEBI ID: CHEBI:183913

PubChem ID: 229346

Chemical Formula: C25H42O4

Smiles: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(OC)=O)C)[H])[H])C

InChI: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1

Mass to charge: NA

Retention Time: NA
54 Molecular Structure

N2,N2-Dimethylguanosine

CHEBI ID: CHEBI:19289

PubChem ID: 135501639

Chemical Formula: C12H17N5O5

Smiles: CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1

Mass to charge: NA

Retention Time: NA
55 Molecular Structure

N2-Acetylornithine

CHEBI ID: CHEBI:16543

PubChem ID: 439232

Chemical Formula: C7H14N2O3

Smiles: C(CCN)[C@@H](C(O)=O)NC(=O)C

InChI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

Mass to charge: NA

Retention Time: NA
56 Molecular Structure

N-Acetylaspartylglutamic acid

CHEBI ID: CHEBI:73688

PubChem ID: 188803

Chemical Formula: C11H16N2O8

Smiles: CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI: InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

Mass to charge: NA

Retention Time: NA
57 Molecular Structure

N-Acetyl-D-galactosamine 4-sulfate

CHEBI ID: CHEBI:183932

PubChem ID: 170758

Chemical Formula: C8H15NO9S

Smiles: S(O[C@H]([C@H](O)[C@@H](NC(=O)C)C=O)[C@H](O)CO)(O)(=O)=O

InChI: InChI=1S/C8H15NO9S/c1-4(12)9-5(2-10)7(14)8(6(13)3-11)18-19(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/t5-,6+,7+,8-/m0/s1

Mass to charge: NA

Retention Time: NA
58 Molecular Structure

N-Acetyl-L-aspartic acid

CHEBI ID: CHEBI:21547

PubChem ID: 65065

Chemical Formula: C6H9NO5

Smiles: CC(=O)N[C@@H](CC(O)=O)C(O)=O

InChI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

Mass to charge: NA

Retention Time: NA
59 Molecular Structure

N-Acetyl-L-glutamic acid

CHEBI ID: CHEBI:17533

PubChem ID: 70914

Chemical Formula: C7H11NO5

Smiles: CC(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

Mass to charge: NA

Retention Time: NA
60 Molecular Structure

Asymmetric dimethylarginine

CHEBI ID: CHEBI:17929

PubChem ID: 123831

Chemical Formula: C8H18N4O2

Smiles: CN(C)C(=N)NCCC[C@H](N)C(O)=O

InChI: InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1

Mass to charge: NA

Retention Time: NA
61 Molecular Structure

Succinylaminoimidazole carboxamide riboside

CHEBI ID: CHEBI:18319

PubChem ID: 160666

Chemical Formula: C13H19N4O12P

Smiles: Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI: InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

Mass to charge: NA

Retention Time: NA
62 Molecular Structure

O-Acetyl-L-serine

CHEBI ID: CHEBI:17981

PubChem ID: 99478

Chemical Formula: C5H9NO4

Smiles: CC(=O)OC[C@H](N)C(O)=O

InChI: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1

Mass to charge: NA

Retention Time: NA
63 Molecular Structure

Octanoylcarnitine

CHEBI ID: CHEBI:73039

PubChem ID: 123701

Chemical Formula: C15H29NO4

Smiles: CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI: InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3

Mass to charge: NA

Retention Time: NA
64 Molecular Structure

Pantothenic acid

CHEBI ID: CHEBI:46905

PubChem ID: 6613

Chemical Formula: C9H17NO5

Smiles: CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O

InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

Mass to charge: NA

Retention Time: NA
65 Molecular Structure

Phenylacetyl-L-glutamine

CHEBI ID: CHEBI:17884

PubChem ID: 92258

Chemical Formula: C13H16N2O4

Smiles: NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O

InChI: InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1

Mass to charge: NA

Retention Time: NA
66 Molecular Structure

Phosphocholine

CHEBI ID: CHEBI:18132

PubChem ID: 1014

Chemical Formula: C5H15NO4P

Smiles: C[N+](C)(C)CCOP(O)(O)=O

InChI: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1

Mass to charge: NA

Retention Time: NA
67 Molecular Structure

P-Hydroxyphenyllactic acid

CHEBI ID: CHEBI:17385

PubChem ID: 9378

Chemical Formula: C9H10O4

Smiles: OC(Cc1ccc(O)cc1)C(O)=O

InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

Mass to charge: NA

Retention Time: NA
68 Molecular Structure

S-(5'-Adenosyl)-L-homocysteine

CHEBI ID: CHEBI:16680

PubChem ID: 439155

Chemical Formula: C14H20N6O5S

Smiles: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)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
69 Molecular Structure

Taurine

CHEBI ID: CHEBI:15891

PubChem ID: 1123

Chemical Formula: C2H7NO3S

Smiles: C(CS(O)(=O)=O)N

InChI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

Mass to charge: NA

Retention Time: NA
70 Molecular Structure

Thymidine 5'-monophosphate

CHEBI ID: CHEBI:17013

PubChem ID: 9700

Chemical Formula: C10H15N2O8P

Smiles: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O

InChI: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

Mass to charge: NA

Retention Time: NA
71 Molecular Structure

Thymine

CHEBI ID: CHEBI:17821

PubChem ID: 1135

Chemical Formula: C5H6N2O2

Smiles: Cc1c[nH]c(=O)[nH]c1=O

InChI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

Mass to charge: NA

Retention Time: NA
72 Molecular Structure

Uracil

CHEBI ID: CHEBI:17568

PubChem ID: 1174

Chemical Formula: C4H4N2O2

Smiles: O=c1cc[nH]c(=O)[nH]1

InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

Mass to charge: NA

Retention Time: NA
73 Molecular Structure

Uric acid

CHEBI ID: CHEBI:17775

PubChem ID: 1175

Chemical Formula: C5H4N4O3

Smiles: O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1

InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

Mass to charge: NA

Retention Time: NA
74 Molecular Structure

Uridine

CHEBI ID: CHEBI:16704

PubChem ID: 6029

Chemical Formula: C9H12N2O6

Smiles: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O

InChI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

Mass to charge: NA

Retention Time: NA
75 Molecular Structure

Vitamin C

CHEBI ID: CHEBI:29073

PubChem ID: 54670067

Chemical Formula: C6H8O6

Smiles: [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO

InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

Mass to charge: NA

Retention Time: NA
76 Molecular Structure

Xanthine

CHEBI ID: CHEBI:17712

PubChem ID: 1188

Chemical Formula: C5H4N4O2

Smiles: O=c1[nH]c2[nH]cnc2c(=O)[nH]1

InChI: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

Mass to charge: NA

Retention Time: NA