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MS Study

Project uploaded by:	Pannaga Pavan
Project ID:	IMP_100028
Title:	Multi-omics analysis of Aurantiochytrium limacinum
Project Description:	To evaluate temporal changes in the presence of glycerol, time-course metabolite profiling was done in the presence of glycerol and glucose at three different time-points i.e., 0, 48 and 96 h using GCMS.
Research Area:	Biological Sciences
Funding Source:	NIH grant, U2C- DK119886
Project Contributors:	Pannaga Pavan Jutur

Study uploaded by:	Pannaga Pavan
Study ID:	IMS_100022
Title:	Time course GCMS based untargeted metabolomics in the presence of glucose and glycerol
Summary:	Our preliminary analysis identifies that glycerol enhanced DHA accumulation in native isolate Aurantiochytrium limacinum. To evaluate temporal changes in the presence of glycerol, time-course metabolite profiling was done in the presence of glycerol and glucose at three different time-points i.e., 0, 48 and 96 h using GC-MS. We identified nearly 40 metabolites, among which metabolites belonging to pentose phosphate pathway, TCA cycle and amino acid metabolism were significantly differentially regulated which suggests its role in glycerol induced DHA accumulation.
Publication:
Release Date:	March 6, 2025
Study Type:	Mass Spectrometry (MS)
Data Type:	Untargeted
IEC/IBSC Approval Number :

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_101065	D0_1	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glucose (3% w/v) in YPD medium	0 hours	NA	NA	NA	NA	NA	NA
2	IMSM_101066	D4_Glucose_1	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glucose (3% w/v) in YPD medium	96 hours	NA	NA	NA	NA	NA	NA
3	IMSM_101067	D4_Glucose_2	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glucose (3% w/v) in YPD medium	96 hours	NA	NA	NA	NA	NA	NA
4	IMSM_101068	D4_Glucose_3	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glucose (3% w/v) in YPD medium	96 hours	NA	NA	NA	NA	NA	NA
5	IMSM_101069	D2_Glucose_3	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glucose (3% w/v) in YPD medium	48 hours	NA	NA	NA	NA	NA	NA
6	IMSM_101070	D2_Glucose_1	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glucose (3% w/v) in YPD medium	48 hours	NA	NA	NA	NA	NA	NA
7	IMSM_101071	D0_2	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glucose (3% w/v) in YPD medium	0 hours	NA	NA	NA	NA	NA	NA
8	IMSM_101072	D2_Glucose_2	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glucose (3% w/v) in YPD medium	48 hours	NA	NA	NA	NA	NA	NA
9	IMSM_101073	D0_3	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glucose (3% w/v) in YPD medium	0 hours	NA	NA	NA	NA	NA	NA
10	IMSM_101074	D4_Glycerol_3	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glycerol (3% w/v) in YPD medium	96 hours	NA	NA	NA	NA	NA	NA
11	IMSM_101075	D4_Glycerol_2	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glycerol (3% w/v) in YPD medium	96 hours	NA	NA	NA	NA	NA	NA
12	IMSM_101076	D2_Glycerol_2	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glycerol (3% w/v) in YPD medium	48 hours	NA	NA	NA	NA	NA	NA
13	IMSM_101077	D2_Glycerol_1	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glycerol (3% w/v) in YPD medium	48 hours	NA	NA	NA	NA	NA	NA
14	IMSM_101078	D2_Glycerol_3	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glycerol (3% w/v) in YPD medium	48 hours	NA	NA	NA	NA	NA	NA
15	IMSM_101079	D4_Glycerol_1	Aurantiochytrium limacinum	Aurantiochytrium limacinum culture	Quenched cells resuspended in 1 mL ice-cold methanol/ethanol/chloroform (2:6:2), sonicated for 15 min, centrifuged at 10,000×g for 15 min at 4°C. Supernatant filtered, dried under nitrogen stream, dissolved in methoxamine hydrochloride solution, incubated at 30°C for 90 min, followed by MSTFA derivatization.	Cultured cells	Glycerol (3% w/v) in YPD medium	96 hours	NA	NA	NA	NA	NA	NA

Sr.No	MS Exp ID	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_100539	D0_1 / IMSM_101065	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
2	IME_100540	D4_Glucose_1 / IMSM_101066	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
3	IME_100541	D4_Glucose_2 / IMSM_101067	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
4	IME_100542	D4_Glucose_3 / IMSM_101068	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
5	IME_100543	D2_Glucose_3 / IMSM_101069	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
6	IME_100544	D2_Glucose_1 / IMSM_101070	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
7	IME_100545	D0_2 / IMSM_101071	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
8	IME_100546	D2_Glucose_2 / IMSM_101072	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
9	IME_100547	D0_3 / IMSM_101073	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
10	IME_100548	D4_Glycerol_3 / IMSM_101074	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
11	IME_100549	D4_Glycerol_2 / IMSM_101075	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
12	IME_100550	D2_Glycerol_2 / IMSM_101076	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
13	IME_100551	D2_Glycerol_1 / IMSM_101077	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
14	IME_100552	D2_Glycerol_3 / IMSM_101078	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA
15	IME_100553	D4_Glycerol_1 / IMSM_101079	GCMS (Gas Chromatography -Mass Spectrometry)	Agilent 7890A	Triple quadrupole	Electron Ionization - EI	Positive	NA

Sr.No	First name	Last name	Email	Organization	Designation
1	Pannaga Pavan	Jutur	jppavan@icgeb.res.in	International Centre for Genetic Engineering and Biotechnology	principal_investigator

Sr.No	ftprun ID	MS Exp ID	MS Data Files
1	IMR_101138	IME_100539	D0_1.mzdata.xml
2	IMR_101139	IME_100540	D4_GLU_1.mzdata.xml
3	IMR_101140	IME_100541	D4_GLU_2.mzdata.xml
4	IMR_101141	IME_100542	D4_GLU_3.mzdata.xml
5	IMR_101142	IME_100543	D2_GLU_3.mzdata.xml
6	IMR_101143	IME_100544	D2_GLU_1.mzdata.xml
7	IMR_101144	IME_100545	D0_2.mzdata.xml
8	IMR_101145	IME_100546	D2_GLU_2.mzdata.xml
9	IMR_101146	IME_100547	D0_3.mzdata.xml
10	IMR_101147	IME_100548	D4_GLY_3.mzdata.xml
11	IMR_101148	IME_100549	D4_GLY_2.mzdata.xml
12	IMR_101149	IME_100550	D2_GLY_2.mzdata.xml
13	IMR_101150	IME_100551	D2_GLY_1.mzdata.xml
14	IMR_101151	IME_100552	D2_GLY_3.mzdata.xml
15	IMR_101152	IME_100553	D4_GLY_1.mzdata.xml

Metabolite/Compound File:

Sr.No	Structure	Details
1		L-Alanine CHEBI ID: CHEBI:16977 PubChem ID: 5950 Chemical Formula: C3H7NO2 Smiles: C[C@@H](C(=O)O)N InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 Mass to charge: NA Retention Time: NA
2		L-Glycine CHEBI ID: CHEBI:15428 PubChem ID: 750 Chemical Formula: C2H5NO2 Smiles: C(C(=O)O)N InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Mass to charge: NA Retention Time: NA
3		L-Valine CHEBI ID: CHEBI:16414 PubChem ID: 6287 Chemical Formula: C5H11NO2 Smiles: CC(C)[C@@H](C(=O)O)N InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 Mass to charge: NA Retention Time: NA
4		L-Leucine CHEBI ID: CHEBI:15603 PubChem ID: 6106 Chemical Formula: C6H13NO2 Smiles: CC(C)C[C@@H](C(=O)O)N InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 Mass to charge: NA Retention Time: NA
5		L-Proline CHEBI ID: CHEBI:17203 PubChem ID: 145742 Chemical Formula: C5H9NO2 Smiles: C1C[C@H](NC1)C(=O)O InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 Mass to charge: NA Retention Time: NA
6		L-Isoleucine CHEBI ID: CHEBI:17191 PubChem ID: 6306 Chemical Formula: C6H13NO2 Smiles: CC[C@H](C)[C@@H](C(=O)O)N 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
7		L-Serine CHEBI ID: CHEBI:17115 PubChem ID: 5951 Chemical Formula: C3H7NO3 Smiles: C([C@@H](C(=O)O)N)O InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 Mass to charge: NA Retention Time: NA
8		L-Threonine CHEBI ID: CHEBI:16857 PubChem ID: 6288 Chemical Formula: C4H9NO3 Smiles: C[C@H]([C@@H](C(=O)O)N)O InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 Mass to charge: NA Retention Time: NA
9		L-Methionine CHEBI ID: CHEBI:16643 PubChem ID: 6137 Chemical Formula: C5H11NO2S Smiles: CSCC[C@@H](C(=O)O)N 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
10		L-Phenylalanine CHEBI ID: CHEBI:17295 PubChem ID: 6140 Chemical Formula: C9H11NO2 Smiles: C1=CC=C(C=C1)C[C@@H](C(=O)O)N 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
11		L-Aspartic acid CHEBI ID: CHEBI:17053 PubChem ID: 5960 Chemical Formula: C4H7NO4 Smiles: C([C@@H](C(=O)O)N)C(=O)O InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 Mass to charge: NA Retention Time: NA
12		L-Tyrosine CHEBI ID: CHEBI:17895 PubChem ID: 6057 Chemical Formula: C9H11NO3 Smiles: C1=CC(=CC=C1C[C@@H](C(=O)O)N)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
13		L-Tryptophan CHEBI ID: CHEBI:16828 PubChem ID: 6305 Chemical Formula: C11H12N2O2 Smiles: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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
14		GABA CHEBI ID: CHEBI:178408 PubChem ID: 223130 Chemical Formula: C5H11NO2 Smiles: C(CC(=O)O)CN InChI: InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8) Mass to charge: NA Retention Time: NA
15		Propanoic acid CHEBI ID: CHEBI:30768 PubChem ID: 1032 Chemical Formula: C3H6O2 Smiles: CCC(=O)O InChI: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) Mass to charge: NA Retention Time: NA
16		Acetic acid CHEBI ID: CHEBI: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
17		Succinic acid CHEBI ID: CHEBI:15741 PubChem ID: 1110 Chemical Formula: C4H6O4 Smiles: C(CC(=O)O)C(=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
18		Malic acid CHEBI ID: CHEBI:6650 PubChem ID: 525 Chemical Formula: C4H6O5 Smiles: C(C(C(=O)O)O)C(=O)O InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) Mass to charge: NA Retention Time: NA
19		Glutamic acid CHEBI ID: CHEBI:16015 PubChem ID: 33032 Chemical Formula: C5H9NO4 Smiles: C(CC(=O)O)[C@@H](C(=O)O)N InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 Mass to charge: NA Retention Time: NA
20		Phosphoric acid CHEBI ID: NA PubChem ID: 57424078 Chemical Formula: HO4P-2 Smiles: OP(=O)(O)O InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 Mass to charge: NA Retention Time: NA
21		Glycerol CHEBI ID: CHEBI:17754 PubChem ID: 753 Chemical Formula: C3H8O3 Smiles: C(C(CO)O)O InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Mass to charge: NA Retention Time: NA
22		Propanedioic acid CHEBI ID: CHEBI:30794 PubChem ID: 867 Chemical Formula: C3H4O4 Smiles: C(C(=O)O)C(=O)O InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) Mass to charge: NA Retention Time: NA
23		D-Galactose CHEBI ID: CHEBI:28061 PubChem ID: 439357 Chemical Formula: C6H12O6 Smiles: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 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
24		Myo-Inositol CHEBI ID: NA PubChem ID: NA Chemical Formula: NA Smiles: O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O InChI: NA Mass to charge: NA Retention Time: NA
25		D-Ribose CHEBI ID: CHEBI:47013 PubChem ID: 5779 Chemical Formula: C5H10O5 Smiles: C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O InChI: InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 Mass to charge: NA Retention Time: NA
26		D-deoxyribose CHEBI ID: NA PubChem ID: 22833604 Chemical Formula: C5H10O4 Smiles: C1[C@H]([C@@H](O[C@@H]1O)CO)O InChI: InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m1/s1 Mass to charge: NA Retention Time: NA
27		GLUTAMINIC ACID CHEBI ID: CHEBI:16015 PubChem ID: 33032 Chemical Formula: C5H9NO4 Smiles: C(CC(=O)O)[C@@H](C(=O)O)N InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 Mass to charge: NA Retention Time: NA
28		D-Glucose CHEBI ID: CHEBI:4167 PubChem ID: 5793 Chemical Formula: C6H12O6 Smiles: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 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
29		Pentadecanoic acid CHEBI ID: CHEBI:42504 PubChem ID: 13849 Chemical Formula: C15H30O2 Smiles: CCCCCCCCCCCCCCC(=O)O InChI: InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) Mass to charge: NA Retention Time: NA
30		Hexadecanoic acid CHEBI ID: CHEBI:15756 PubChem ID: 985 Chemical Formula: C16H32O2 Smiles: CCCCCCCCCCCCCCCC(=O)O InChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Mass to charge: NA Retention Time: NA
31		Heptadecanoic acid CHEBI ID: CHEBI:32365 PubChem ID: 10465 Chemical Formula: C17H34O2 Smiles: CCCCCCCCCCCCCCCCC(=O)O InChI: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) Mass to charge: NA Retention Time: NA
32		Octadecanedioic acid CHEBI ID: CHEBI:133086 PubChem ID: 70095 Chemical Formula: C18H34O4 Smiles: C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O InChI: InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22) Mass to charge: NA Retention Time: NA
33		Trehalose CHEBI ID: CHEBI:16551 PubChem ID: 7427 Chemical Formula: C12H22O11 Smiles: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 Mass to charge: NA Retention Time: NA
34		Squalene CHEBI ID: NA PubChem ID: 11975273 Chemical Formula: C30H50 Smiles: CC(=CCC/C(=C/CC/C(=C/CC/C=C(C)/CC/C=C(/C)CCC=C(C)C)/C)/C)C InChI: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23-,30-24+ Mass to charge: NA Retention Time: NA
35		EPA CHEBI ID: CHEBI:28364 PubChem ID: 446284 Chemical Formula: C20H30O2 Smiles: CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O InChI: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- Mass to charge: NA Retention Time: NA
36		DHA CHEBI ID: CHEBI:28125 PubChem ID: 445580 Chemical Formula: C22H32O2 Smiles: CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- Mass to charge: NA Retention Time: NA
37		5-Methyluridine CHEBI ID: CHEBI:45996 PubChem ID: 445408 Chemical Formula: C10H14N2O6 Smiles: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O InChI: InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 Mass to charge: NA Retention Time: NA
38		5,6-Dimethyluracil CHEBI ID: NA PubChem ID: NA Chemical Formula: NA Smiles: NA InChI: NA Mass to charge: NA Retention Time: NA
39		Butanoic acid CHEBI ID: CHEBI:30772 PubChem ID: 264 Chemical Formula: C4H8O2 Smiles: CCCC(=O)O InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) Mass to charge: NA Retention Time: NA
40		Cholesterol CHEBI ID: CHEBI:16113 PubChem ID: 5997 Chemical Formula: C27H46O Smiles: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 Mass to charge: NA Retention Time: NA
41		D-Lactic acid CHEBI ID: CHEBI:42111 PubChem ID: 61503 Chemical Formula: C3H6O3 Smiles: C[C@H](C(=O)O)O InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 Mass to charge: NA Retention Time: NA
42		9-Octadecanoic acid CHEBI ID: NA PubChem ID: NA Chemical Formula: NA Smiles: NA InChI: NA Mass to charge: NA Retention Time: NA
43		Octadecanoic acid CHEBI ID: CHEBI:28842 PubChem ID: 5281 Chemical Formula: C18H36O2 Smiles: CCCCCCCCCCCCCCCCCC(=O)O InChI: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) Mass to charge: NA Retention Time: NA
44		Eicosanoic acid CHEBI ID: CHEBI:28822 PubChem ID: 10467 Chemical Formula: C20H40O2 Smiles: CCCCCCCCCCCCCCCCCCCC(=O)O InChI: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) Mass to charge: NA Retention Time: NA
45		Stigmasterol CHEBI ID: CHEBI:8334 PubChem ID: 5281330 Chemical Formula: C29H48O Smiles: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 Mass to charge: NA Retention Time: NA
46		D-Allose CHEBI ID: CHEBI:37741 PubChem ID: 12285879 Chemical Formula: C6H12O6 Smiles: C([C@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 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?/m0/s1 Mass to charge: NA Retention Time: NA
47		O,O''-Trimethylsilyl-O'-stearoylglycerol CHEBI ID: NA PubChem ID: NA Chemical Formula: NA Smiles: NA InChI: NA Mass to charge: NA Retention Time: NA
48		D-Erythrose CHEBI ID: CHEBI:21405 PubChem ID: 5460672 Chemical Formula: C4H8O4 Smiles: C1[C@H]([C@H](C(O1)O)O)O InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1 Mass to charge: NA Retention Time: NA
49		Citric acid CHEBI ID: CHEBI:30769 PubChem ID: 311 Chemical Formula: C6H8O7 Smiles: C(C(=O)O)C(CC(=O)O)(C(=O)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
50		D-Tagatofuranose CHEBI ID: NA PubChem ID: NA Chemical Formula: NA Smiles: NA InChI: NA Mass to charge: NA Retention Time: NA
51		D-Mannose CHEBI ID: CHEBI:4208 PubChem ID: 18950 Chemical Formula: C6H12O6 Smiles: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 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
52		Ribitol CHEBI ID: NA PubChem ID: NA Chemical Formula: NA Smiles: OC[C@H](O)[C@H](O)[C@H](O)CO InChI: NA Mass to charge: NA Retention Time: NA
53		D-sorbitol CHEBI ID: CHEBI:17924 PubChem ID: 5780 Chemical Formula: C6H14O6 Smiles: C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 Mass to charge: NA Retention Time: NA
54		Fumaric acid CHEBI ID: CHEBI:18012 PubChem ID: 444972 Chemical Formula: C4H4O4 Smiles: C(=C/C(=O)O)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
55		XYLITOL CHEBI ID: CHEBI:17151 PubChem ID: 6912 Chemical Formula: C5H12O5 Smiles: C([C@H](C([C@H](CO)O)O)O)O InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? Mass to charge: NA Retention Time: NA
56		D-Arabinose CHEBI ID: CHEBI:46983 PubChem ID: 66308 Chemical Formula: C5H10O5 Smiles: C([C@H]([C@H]([C@@H](C=O)O)O)O)O InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 Mass to charge: NA Retention Time: NA
57		Docosanoic acid CHEBI ID: CHEBI:28941 PubChem ID: 8215 Chemical Formula: C22H44O2 Smiles: CCCCCCCCCCCCCCCCCCCCCC(=O)O InChI: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) Mass to charge: NA Retention Time: NA
58		D-Fructose CHEBI ID: CHEBI:28645 PubChem ID: 439709 Chemical Formula: C6H12O6 Smiles: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 Mass to charge: NA Retention Time: NA

Study Data

MS Study

Project

Study

Sample (Total Count:15)

Mass Spectrometry

Author List

File Details

Metabolites/Compounds

L-Alanine

L-Glycine

L-Valine

L-Leucine

L-Proline

L-Isoleucine

L-Serine

L-Threonine

L-Methionine

L-Phenylalanine

L-Aspartic acid

L-Tyrosine

L-Tryptophan

GABA

Propanoic acid

Acetic acid

Succinic acid

Malic acid

Glutamic acid

Phosphoric acid

Glycerol

Propanedioic acid

D-Galactose

Myo-Inositol

D-Ribose

D-deoxyribose

GLUTAMINIC ACID

D-Glucose

Pentadecanoic acid

Hexadecanoic acid

Heptadecanoic acid

Octadecanedioic acid

Trehalose

Squalene

EPA

DHA

5-Methyluridine

5,6-Dimethyluracil

Butanoic acid

Cholesterol

D-Lactic acid

9-Octadecanoic acid

Octadecanoic acid

Eicosanoic acid

Stigmasterol

D-Allose

O,O''-Trimethylsilyl-O'-stearoylglycerol

D-Erythrose

Citric acid

D-Tagatofuranose

D-Mannose

Ribitol

D-sorbitol

Fumaric acid

XYLITOL

D-Arabinose

Docosanoic acid

D-Fructose