Summary of Study ST003836

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR002396. The data can be accessed directly via it's Project DOI: 10.21228/M8XK04 This work is supported by NIH grant, U2C- DK119886. See: https://www.metabolomicsworkbench.org/about/howtocite.php

Study ID	ST003836
Study Title	13C taurine tracing in K562 human leukemia cells
Study Summary	We traced 13C taurine in K562 human leukemia cells. Briefly K562 cells were cultured in serum free RPMI-1640 supplemented with 200uM taurine (1,2 13C2, 98%) or no taurine for 24 h. Untargeted metabolomic analysis was carried out to determine direct incorporation of taurine into any cellular metabolite.
Institute	University of Rochester Medical Center
Last Name	Smith
First Name	Bradley
Address	575 Elmwood Ave, Rochester, NY, 14620
Email	bradley_smith@urmc.rochester.edu
Phone	5852756645
Submit Date	2025-03-27
Raw Data Available	Yes
Raw Data File Type(s)	mzML
Analysis Type Detail	LC-MS
Release Date	2025-04-04
Release Version	1

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Project:

Project ID:	PR002396
Project DOI:	doi: 10.21228/M8XK04
Project Title:	13C taurine tracing in K562 human leukemia cells
Project Summary:	We traced 13C taurine in K562 human leukemia cells. Briefly K562 cells were cultured in serum free RPMI-1640 supplemented with 200uM taurine (1,2 13C2, 98%) or no taurine for 24 h. Untargeted metabolomic analysis was carried out to determine direct incorporation of taurine into any cellular metabolite.
Institute:	University of Rochester Medical Center
Last Name:	Smith
First Name:	Bradley
Address:	575 Elmwood Ave, Rochester, NY, 14620
Email:	bradley_smith@urmc.rochester.edu
Phone:	5852756645

Subject:

Subject ID:	SU003970
Subject Type:	Cultured cells
Subject Species:	Homo sapiens
Taxonomy ID:	9606

Factors:

Subject type: Cultured cells; Subject species: Homo sapiens (Factor headings shown in green)

mb_sample_id	local_sample_id	Treatment
SA419438	K562_C13_Taurine_6	C13 Taurine
SA419439	K562_C13_Taurine_7	C13 Taurine
SA419440	K562_C13_Taurine_8	C13 Taurine
SA419441	K562_C13_Taurine_9	C13 Taurine
SA419442	K562_C13_Taurine_10	C13 Taurine
SA419443	K562_unlabeled_1	unlabeled
SA419444	K562_unlabeled_2	unlabeled
SA419445	K562_unlabeled_3	unlabeled
SA419446	K562_unlabeled_4	unlabeled
SA419447	K562_unlabeled_5	unlabeled

Showing results 1 to 10 of 10

Showing results 1 to 10 of 10

Collection:

Collection ID:	CO003963
Collection Summary:	K562 cells were cultured in serum free RPMI-1640 media in 6 well plates for 48 h. The cells were then cultured in serum free RPMI-1640 supplemented with 200 mM taurine (1,2 13C2, 98%; Cambridge Isotope Labs) or no additional taurine for 24 h. The cells were washed with PBS containing 5mM glucose and centrifuged at 3000g, and snap frozen.
Sample Type:	Leukemia cells

Treatment:

Treatment ID:	TR003979
Treatment Summary:	K562 cells were cultured in serum free RPMI-1640 media in 6 well plates for 48 h. The cells were then cultured in serum free RPMI-1640 supplemented with 200 mM taurine (1,2 13C2, 98%; Cambridge Isotope Labs) or no additional taurine for 24 h.

Sample Preparation:

Sampleprep ID:	SP003976
Sampleprep Summary:	Frozen cell pellets were resuspended at 2 million cells per 1 mL of 80% MeOH via vortexing, transferred to -80°C for 30min and then regular ice for 30 minutes with vortexing every 10 minutes. Next, samples were centrifuged at 17,000 x g for 10 minutes and 90% of supernatant was dried down in a vacuum evaporator (Thermo). Samples were reconstituted in 50% acetonitrile (A955, Fisher Scientific), at a volume equal to 10% of dried down volume, and transferred to glass vials for LC/MS analysis.

Sampleprep ID:

SP003976

Sampleprep Summary:

Frozen cell pellets were resuspended at 2 million cells per 1 mL of 80% MeOH via vortexing, transferred to -80°C for 30min and then regular ice for 30 minutes with vortexing every 10 minutes. Next, samples were centrifuged at 17,000 x g for 10 minutes and 90% of supernatant was dried down in a vacuum evaporator (Thermo). Samples were reconstituted in 50% acetonitrile (A955, Fisher Scientific), at a volume equal to 10% of dried down volume, and transferred to glass vials for LC/MS analysis.

Combined analysis:

Analysis ID	AN006299	AN006300
Chromatography ID	CH004781	CH004782
MS ID	MS006001	MS006002
Analysis type	MS	MS
Chromatography type	HILIC	HILIC
Chromatography system	Thermo Vanquish	Thermo Vanquish
Column	Waters XBridge XP BEH Amide (150 mm x 2.1 mm, 2.5 µm)	Waters XBridge XP BEH Amide (150 mm x 2.1 mm, 2.5 µm)
MS Type	ESI	ESI
MS instrument type	Orbitrap	Orbitrap
MS instrument name	Thermo Orbitrap Exploris 240	Thermo Orbitrap Exploris 240
Ion Mode	NEGATIVE	POSITIVE
Units	area	area

Chromatography:

Chromatography ID:	CH004781
Instrument Name:	Thermo Vanquish
Column Name:	Waters XBridge XP BEH Amide (150 mm x 2.1 mm, 2.5 µm)
Column Temperature:	25°C
Flow Gradient:	0 minutes, 100% B; 2 minutes, 100% B; 3 minutes, 90% B; 5 minutes, 90% B; 6 minutes, 85% B; 7 minutes, 85% B; 8 minutes, 75% B; 9 minutes, 75% B; 10 minutes, 55% B; 12 minutes, 55% B; 13 minutes, 35%, 20 minutes, 35% B; 20.1 minutes, 35% B; 20.6 minutes, 100% B; 22.2 minutes, 100% B
Flow Rate:	150 μL/min for first 22.7 minutes, then 150 μL/min for 22.7 to 28 minutes
Solvent A:	100% water; 10 mM ammonium acetate; 0.1% ammonium hydroxide; 0.1% medronic acid
Solvent B:	90% acetonitrile/10% water; 10 mM ammonium acetate; 0.1% ammonium hydroxide; 0.1% medronic acid
Chromatography Type:	HILIC

Chromatography ID:	CH004782
Instrument Name:	Thermo Vanquish
Column Name:	Waters XBridge XP BEH Amide (150 mm x 2.1 mm, 2.5 µm)
Column Temperature:	25°C
Flow Gradient:	0 minutes, 100% B; 2 minutes, 100% B; 3 minutes, 90% B; 5 minutes, 90% B; 6 minutes, 85% B; 7 minutes, 85% B; 8 minutes, 75% B; 9 minutes, 75% B; 10 minutes, 55% B; 12 minutes, 55% B; 13 minutes, 35%, 20 minutes, 35% B; 20.1 minutes, 35% B; 20.6 minutes, 100% B; 22.2 minutes, 100% B
Flow Rate:	150 μL/min for first 22.7 minutes, then 150 μL/min for 22.7 to 28 minutes
Solvent A:	100% water; 10 mM ammonium formate; 0.125% formic acid
Solvent B:	90% acetonitrile/10% water; 10 mM ammonium formate; 0.125% formic acid
Chromatography Type:	HILIC

MS:

MS ID:	MS006001
Analysis ID:	AN006299
Instrument Name:	Thermo Orbitrap Exploris 240
Instrument Type:	Orbitrap
MS Type:	ESI
MS Comments:	For MS analysis, the H-ESI source was operated in negative mode at spray voltage 2500 with the following parameters: sheath gas 35 au, aux gas 7 au, sweep gas 0 au, ion transfer tube temperature 320°C, vaporizer temperature 275°C, mass range 70 to 1000 m/z, full scan MS1 mass resolution of 120,000 FWHM, RF lens at 70%, and standard automatic gain control (AGC). Thermo XCalibur was used for data acquisition. Thermo Compound Discoverer was used for data processing and feature assignment and annotations were made via peak matching to chemical standards.
Ion Mode:	NEGATIVE

MS ID:	MS006002
Analysis ID:	AN006300
Instrument Name:	Thermo Orbitrap Exploris 240
Instrument Type:	Orbitrap
MS Type:	ESI
MS Comments:	For MS analysis, the H-ESI source was operated in positive mode at spray voltage 3500 with the following parameters: sheath gas 35 au, aux gas 7 au, sweep gas 0 au, ion transfer tube temperature 320°C, vaporizer temperature 275°C, mass range 70 to 1000 m/z, full scan MS1 mass resolution of 120,000 FWHM, RF lens at 70%, and standard automatic gain control (AGC). Thermo XCalibur was used for data acquisition. Thermo Compound Discoverer was used for data processing and feature assignment and annotations were made via peak matching to chemical standards.
Ion Mode:	POSITIVE