Summary of study ST001685

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench,, where it has been assigned Project ID PR001084. The data can be accessed directly via it's Project DOI: 10.21228/M8KH57 This work is supported by NIH grant, U2C- DK119886.


This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study IDST001685
Study TitleExposure to per- and polyfluoroalkyl substances associates with altered lipid profile of breast milk (Part 2)
Study SummaryIn this mother-infant study (n=44) we investigated the levels of PFAS in maternal serum and detailed lipidomic profile in breast milk at birth and at three months using ultra high performance liquid chromatography combined with quadrupole-time-of-flight mass spectrometry.
University of Turku
Last NameLamichhane
First NameSantosh
AddressTykistökatu 6, FI-20520 Turku, Finland
Submit Date2021-02-08
Raw Data AvailableYes
Raw Data File Type(s).mzXML
Analysis Type DetailLC-MS
Release Date2021-10-02
Release Version1
Santosh Lamichhane Santosh Lamichhane application/zip

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Combined analysis:

Analysis ID AN002752
Analysis type MS
Chromatography type Reversed phase
Chromatography system Waters Acquity UPLC
Column BEH C18
MS instrument type QTOF
MS instrument name Agilent 6210 TOF
Units ng/ml


MS ID:MS002549
Analysis ID:AN002752
Instrument Name:Agilent 6210 TOF
Instrument Type:QTOF
MS Comments:PFASs were analysed on a UHPLC-qTOF/MS (Agilent Technologies, Santa Clara, CA, The United States of America) with Acquity UPLC®, BEH C18 (2.1 x 100 mm, particle size 1.7 µm) (Waters Corporation, Milford, MA, The United States of America) column at 50°C with a C18 pre-column for column protection (Waters Corporation, Wexford, Ireland). Mobile phases used for the sample analysis were A: 2mM NH4Ac in H2O:MeOH (70:30) and B: 2mM NH4Ac in MeOH. NH4Ac was used as ionization agent. The samples were kept at 10°C during the whole sample acquisition and 1 µl of the sample volume was injected. The flow rate was set to 0.4 ml/min and the gradient started with 95%A and 5%B with a change after 1.5 minute to 70%A and 30%B, which followed a change after 4.5 minutes to 30%A and 70%B, the last change was after 7.5 minutes with 100%B until the end of run. Gradient program was 18 minutes long. 13 minutes for sample analysis and 5 minutes for clean-up, including equilibration in the end of the run. Maximum pressure limit in the binary pump was set on 850 bar. Dual jet stream electrospray (dual ESI) ion source was used and the ion polarity was on negative mode. The capillary voltage and the nozzle voltage were kept at 4500 V and 1500 V. The N2 pressure was set on 21 psi, with the sheath gas flow as 11 L/min and temperature at 379°C for the nebulizer. The data was acquired with MassHunter B.06.01 software (Agilent Technologies, Santa Clara, CA, The United States of America). MS data processing was performed using open source software MZmine 2.52 (Pluskal et al. 2010).