1. Submitted
  2. In curation
  3. In review
  4. Public
MTBLS103: Metabolomics reveals impaired maturation of HDL particles in adolescents with hyperinsulinaemic androgen excess

Abstract

Hyperinsulinaemic androgen excess (HIAE) in prepubertal and pubertal girls usually precedes a broader pathological phenotype in adulthood that is associated with anovulatory infertility, metabolic syndrome and type 2 diabetes. The metabolic derangements that determine these long-term health risks remain to be clarified. Here we use NMR and MS-based metabolomics to show that serum levels of methionine sulfoxide in HIAE girls are an indicator of the degree of oxidation of methionine-148 residue in apolipoprotein-A1. Oxidation of apo-A1 in methionine-148, in turn, leads to an impaired maturation of high-density lipoproteins (HDL) that is reflected in a decline of large HDL particles. Notably, such metabolic alterations occur in the absence of impaired glucose tolerance, hyperglycemia and hypertriglyceridemia, and were partially restored after 18 months of treatment with a low-dose combination of pioglitazone, metformin and flutamide.

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 Authors: Sara Samino, Oscar Yanes

  Release date: 09-Apr-2015

 Status: Public

Organism(s)

Homo sapiens

  Study Design

untargeted metabolomics

targeted metabolites

CHMO:ultra-performance liquid chromatography-mass spectrometry

CHMO:nuclear magnetic resonance spectroscopy

predictive markers

NCIT:Type 2 Diabetes Mellitus

  Experimental Factors

HIAE

Protocol Description
Sample collection The study population consisted of 12 non-obese adolescents (age, 16.3±0.4 yr; BMI, 22.8±0.5 kg/m2) diagnosed with HIAE and 14 age-, weight- and ethnicity-matched healthy controls.

Untargeted metabolomic analyses on serum samples of HIAE and control patients were performed using two analytical platforms: 1H-NMR and LC-ESI-QTOF. Each serum sample was split into two aliquots and run in parallel using the two analytical platforms.
Extraction The second aliquot was used for LC-MS analysis. 30 µl of serum sample was mixed with 120 µl of cold ACN/H2O (1:1) with 1% meta-phosphoric acid (MPA) and 0.1% formic acid (previously filtered). Samples were vortexed vigorously for 30 s and stored at –20 °C for 2 hr to enable protein precipitation. Subsequently, samples were centrifuged 15 min at 4 °C and 22600 RCF and the supernatant was transferred to a LC-MS vial.
NMR sample For the NMR measurement 250 µl of serum were mixed with 250 µl of phosphate buffer (0.75 mM Na2HPO4 adjusted at pH 7.4, and 20% D2O to provide the field frequency lock). The final solution was transferred to a 5 mm NMR tube and kept refrigerated at 4 °C in the autosampler until the analysis.
NMR spectroscopy 1H-NMR spectra were recorded at 310 K on a Bruker Avance III 600 spectrometer operating at a proton frequency of 600.20 MHz using a 5 mm CPTCI triple resonance (1H, 13C, 31P).
NMR assay Two different 1H-NMR pulse experiments were performed for each sample: 1) Nuclear Overhauser Effect Spectroscopy (NOESY)-presaturation sequence to suppress the residual water peak; and 2) Carr-Purcell-Meiboom-Gill sequence (CPMG, spin-spin T2 relaxation filter) with a total time filter of 410 ms to attenuate the signals of serum macro-molecules to a residual level; 20 ppm spectral width and a total of 64 transients collected into 64 k data points.
Chromatography Samples were injected in a UHPLC system (1290 Agilent) coupled to a quadrupole time of flight (QTOF) mass spectrometer (6550 Agilent Technologies) operated in positive electrospray ionization (ESI+) mode. Metabolites were separated using either C18-RP (ACQUITY UPLC HSS T3 1.8 µm, Waters) or HILIC (ACQUITY UPLC BEH 1.7 µm, Waters) chromatography at a flow rate of 0.4 ml/min. The solvent system in C18-RP was A=0.1% formic in water, and B=0.1% formic in acetonitrile. The linear gradient elution started at 100% A (time 0-3 min) and finished at 100% B (20–21 min). The solvent system in HILIC was A=50mM NH4OAc in water, and B=ACN. The linear gradient elution started at 95% B (time 0–2 min) and finished at 55% B (6 min).
Mass spectrometry The injection volume was 2 µl. ESI conditions were gas temperature, 225 °C; drying gas, 13 l/min; nebulizer, 20 psig; fragmentor, 125 V; and skimmer, 65 V. The instrument was set to acquire over the m/z range 80-1200 with an acquisition rate of 4 spectra/s. Quality control samples (QC) consisting of pooled serum samples of all patients were used. QC samples were injected before the first study sample and then periodically after five-study samples. Furthermore, real samples were randomized to reduce systematic error associated with instrumental drift. MS/MS was performed in targeted mode, and the instrument was set to acquire over the m/z range 50-1000, with a default iso width (the width half-maximum of the quadrupole mass bandpass used during MS/MS precursor isolation) of 4 m/z. The collision energy was fixed at 20 V. With the exception of glutamyl taurine and glutamyl glycine, all metabolites were identified conforming to Level 1 as specified by the Metabolomics Standards Initiative[1], that is, by comparison with accurate mass, retention time and MS/MS data of chemical standards analysed in our laboratory with the same analytical platform and method. Glutamyl taurine and glutamyl glycine conform Level 2 (i.e., putatively annotated compound) since we did not find the chemical standards. Still, their experimental MS/MS spectra coincide with the expected fragmentation pattern of these dipeptides.

Targeted metabolomics:
Relevant metabolites were measured again using an UHPLC system (1290 Agilent) coupled to a triple quadrupole (QqQ) MS (6490 Agilent Technologies) operated in multiple reaction monitoring (MRM) and positive electrospray ionization (ESI+) mode. MRM transitions were: methionine (150->56, 61), methionine sulfoxide (166->56, 74), taurine (126->41, 85), glutamate (148->56, 84), cysteine-glycine (179->59, 116), glutathione (308->76, 162), glutathione disulfide (613->355, 484), glutamate-glutamate (277->84, 130), glutamate-cysteine (251->84, 122), 5-oxoproline (130->56, 84).

Ref:
[1] Sumner LW, Amberg A, Barrett D, Beale MH, Beger R, Daykin CA, Fan TW, Fiehn O, Goodacre R, Griffin JL, Hankemeier T, Hardy N, Harnly J, Higashi R, Kopka J, Lane AN, Lindon JC, Marriott P, Nicholls AW, Reily MD, Thaden JJ, Viant MR. Proposed minimum reporting standards for chemical analysis Chemical Analysis Working Group (CAWG) Metabolomics Standards Initiative (MSI). Metabolomics. 2007 Sep;3(3):211-221. doi:10.1007/s11306-007-0082-2. PMID:24039616
Data transformation The acquired CPMG NMR spectra were phased, baseline corrected and referenced to the chemical shift of the a-glucose anomeric proton doublet at 5.23 ppm.

LC-MS (RP-C18 and HILIC ESI+ mode) data were processed using the XCMS software[1] (version 1.38.0) to detect and align features. A feature is defined as a molecular entity with a unique m/z and a specific retention time.

Ref:
[1] Smith CA, Want EJ, O'Maille G, Abagyan R, Siuzdak G. XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification. Anal Chem. 2006 Feb 1;78(3):779-87. doi:10.1021/ac051437y. PMID:16448051
Metabolite identification For the NMR data, pure compound references in Bioref AMIX (Bruker), HMDB and Chenomx databases were used for metabolite identification. After baseline correction, intensities of each 1H-NMR regions identified in the CPMG 1D-NMR spectra were integrated for each sample entering the study using the AMIX 3.8 software package (Bruker, GmBH).

For the MS data, XCMS analysis of these data provided a matrix containing the retention time, m/z value, and integrated peak area of greater than 38.000 features after the analytical variability had been corrected[1]. Only the integrated areas of those metabolite features above 5,000 spectral counts in at least one of the two groups were considered for quantification. The tab-separated text files containing LC-MS data were imported into Rstudio (version 3.0.2) where QC samples were used to filter analytical variation as previously described[1]. Univariate statistical analysis was performed using robust statistics (Yuen-Welch’s t-test). Differentially regulated metabolites (fold>1.5) that passed our statistical criteria (p-value<0.01) were characterized by LC-qTOF MS/MS and identified using the Metlin database and pure standards purchased on our lab. Regression models and multivariate data analysis were performed using Rstudio software version 3.0.2.

Ref:
[1] Vinaixa M, Samino S, Saez I, Duran J, Guinovart JJ, Yanes O. A Guideline to Univariate Statistical Analysis for LC/MS-Based Untargeted Metabolomics-Derived Data. Metabolites. 2012 Oct 18;2(4):775-95. doi: 10.3390/metabo2040775. PMID:24957762
Source Name Organism Organism part Protocol REF Sample Name HIAE
CON_BASA_567795 Homo sapiens blood serum Sample collection CON_BASA_567795 CTR
CON_BASA_574488 Homo sapiens blood serum Sample collection CON_BASA_574488 CTR
CON_BASA_580552 Homo sapiens blood serum Sample collection CON_BASA_580552 CTR
CON_BASA_581904 Homo sapiens blood serum Sample collection CON_BASA_581904 CTR
CON_BASA_587625 Homo sapiens blood serum Sample collection CON_BASA_587625 CTR
CON_BASA_591439 Homo sapiens blood serum Sample collection CON_BASA_591439 CTR
CON_BASA_602733 Homo sapiens blood serum Sample collection CON_BASA_602733 CTR
CON_BASA_619640 Homo sapiens blood serum Sample collection CON_BASA_619640 CTR
CON_BASA_651137 Homo sapiens blood serum Sample collection CON_BASA_651137 CTR
CON_BASA_675644 Homo sapiens blood serum Sample collection CON_BASA_675644 CTR
CON_BASA_677375 Homo sapiens blood serum Sample collection CON_BASA_677375 CTR
CON_BASA_688344 Homo sapiens blood serum Sample collection CON_BASA_688344 CTR
CON_BASA_723817 Homo sapiens blood serum Sample collection CON_BASA_723817 CTR
CON_BASA_736592 Homo sapiens blood serum Sample collection CON_BASA_736592 CTR
DIA_BASE_1164621 Homo sapiens blood serum Sample collection DIA_BASE_1164621 HIAE
DIA_BASE_630974 Homo sapiens blood serum Sample collection DIA_BASE_630974 HIAE
DIA_BASE_635799 Homo sapiens blood serum Sample collection DIA_BASE_635799 HIAE
DIA_BASE_644540 Homo sapiens blood serum Sample collection DIA_BASE_644540 HIAE
DIA_BASE_687353 Homo sapiens blood serum Sample collection DIA_BASE_687353 HIAE
DIA_BASE_701185 Homo sapiens blood serum Sample collection DIA_BASE_701185 HIAE
PIO_BASE_603628 Homo sapiens blood serum Sample collection PIO_BASE_603628 HIAE
PIO_BASE_604520 Homo sapiens blood serum Sample collection PIO_BASE_604520 HIAE
PIO_BASE_649358 Homo sapiens blood serum Sample collection PIO_BASE_649358 HIAE
PIO_BASE_654139 Homo sapiens blood serum Sample collection PIO_BASE_654139 HIAE
PIO_BASE_830049 Homo sapiens blood serum Sample collection PIO_BASE_830049 HIAE
PIO_BASE_976853 Homo sapiens blood serum Sample collection PIO_BASE_976853 HIAE
PIO_18MO_603628 Homo sapiens blood serum Sample collection PIO_18MO_603628 TREAT
PIO_18MO_604520 Homo sapiens blood serum Sample collection PIO_18MO_604520 TREAT
PIO_18MO_649358 Homo sapiens blood serum Sample collection PIO_18MO_649358 TREAT
PIO_18MO_654139 Homo sapiens blood serum Sample collection PIO_18MO_654139 TREAT
PIO_18MO_830049 Homo sapiens blood serum Sample collection PIO_18MO_830049 TREAT
PIO_18MO_976853 Homo sapiens blood serum Sample collection PIO_18MO_976853 TREAT

Assay  1

Assay file name: a_ibanez_02_QqQ_mass_spectrometry.txt
Technology: mass spectrometry
Platform: 6490 Triple Quadrupole LC/MS (Agilent)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
CON_BASA_567795 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_567795 CON_BASA_567795_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_574488 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_574488 CON_BASA_574488_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_580552 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_580552 CON_BASA_580552_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_581904 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_581904 CON_BASA_581904_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_587625 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_587625 CON_BASA_587625_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_591439 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_591439 CON_BASA_591439_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_602733 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_602733 CON_BASA_602733_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_619640 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_619640 CON_BASA_619640_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_651137 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_651137 CON_BASA_651137_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_675644 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_675644 CON_BASA_675644_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_677375 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_677375 CON_BASA_677375_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_688344 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_688344 CON_BASA_688344_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_723817 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_723817 CON_BASA_723817_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
CON_BASA_736592 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole CON_BASA_736592 CON_BASA_736592_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
DIA_BASE_1164621 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole DIA_BASE_1164621 DIA_BASE_1164621_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
DIA_BASE_630974 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole DIA_BASE_630974 DIA_BASE_630974_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
DIA_BASE_635799 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole DIA_BASE_635799 DIA_BASE_635799_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
DIA_BASE_644540 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole DIA_BASE_644540 DIA_BASE_644540_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
DIA_BASE_687353 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole DIA_BASE_687353 DIA_BASE_687353_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
DIA_BASE_701185 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole DIA_BASE_701185 DIA_BASE_701185_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_BASE_603628 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_BASE_603628 PIO_BASE_603628_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_BASE_604520 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_BASE_604520 PIO_BASE_604520_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_BASE_649358 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_BASE_649358 PIO_BASE_649358_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_BASE_654139 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_BASE_654139 PIO_BASE_654139_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_BASE_830049 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_BASE_830049 PIO_BASE_830049_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_BASE_976853 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_BASE_976853 PIO_BASE_976853_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_18MO_603628 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_18MO_603628 PIO_18MO_603628_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_18MO_604520 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_18MO_604520 PIO_18MO_604520_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_18MO_649358 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_18MO_649358 PIO_18MO_649358_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_18MO_654139 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_18MO_654139 PIO_18MO_654139_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_18MO_830049 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_18MO_830049 PIO_18MO_830049_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
PIO_18MO_976853 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 50-1000 Agilent 6490 Triple Quadrupole electrospray ionization triple quadrupole PIO_18MO_976853 PIO_18MO_976853_QQQ.mzXML Data transformation Metabolite identification m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv

Assay  2

Assay file name: a_ibanez_02_RP_LC_mass_spectrometry.txt
Technology: mass spectrometry
Platform: UHPLC system (1290 Agilent)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
CON_BASA_567795 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_567795 C18_CON_BASA_567795.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_574488 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_574488 C18_CON_BASA_574488.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_580552 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_580552 C18_CON_BASA_580552.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_581904 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_581904 C18_CON_BASA_581904.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_587625 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_587625 C18_CON_BASA_587625.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_591439 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_591439 C18_CON_BASA_591439.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_602733 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_602733 C18_CON_BASA_602733.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_619640 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_619640 C18_CON_BASA_619640.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_651137 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_651137 C18_CON_BASA_651137.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_675644 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_675644 C18_CON_BASA_675644.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_677375 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_677375 C18_CON_BASA_677375.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_688344 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_688344 C18_CON_BASA_688344.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_723817 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_723817 C18_CON_BASA_723817.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
CON_BASA_736592 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_736592 C18_CON_BASA_736592.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
DIA_BASE_1164621 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_1164621 C18_DIA_BASE_1164621.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
DIA_BASE_630974 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_630974 C18_DIA_BASE_630974.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
DIA_BASE_635799 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_635799 C18_DIA_BASE_635799.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
DIA_BASE_644540 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_644540 C18_DIA_BASE_644540.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
DIA_BASE_687353 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_687353 C18_DIA_BASE_687353.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
DIA_BASE_701185 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_701185 C18_DIA_BASE_701185.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_BASE_603628 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_603628 C18_PIO_BASE_603628.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_BASE_604520 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_604520 C18_PIO_BASE_604520.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_BASE_649358 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_649358 C18_PIO_BASE_649358.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_BASE_654139 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_654139 C18_PIO_BASE_654139.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_BASE_830049 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_830049 C18_PIO_BASE_830049.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_BASE_976853 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_976853 C18_PIO_BASE_976853.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_18MO_603628 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_603628 C18_PIO_18MO_603628.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_18MO_604520 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_604520 C18_PIO_18MO_604520.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_18MO_649358 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_649358 C18_PIO_18MO_649358.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_18MO_654139 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_654139 C18_PIO_18MO_654139.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_18MO_830049 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_830049 C18_PIO_18MO_830049.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv
PIO_18MO_976853 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC HSS T3 (1.8 µm; Waters) reverse phase Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_976853 C18_PIO_18MO_976853.mzXML Data transformation Metabolite identification m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv

Assay  3

Assay file name: a_ibanez_02_HILIC_mass_spectrometry.txt
Technology: mass spectrometry
Platform: UHPLC system (1290 Agilent)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
CON_BASA_567795 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_567795 HILIC_CON_BASA_567795.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_574488 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_574488 HILIC_CON_BASA_574488.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_580552 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_580552 HILIC_CON_BASA_580552.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_581904 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_581904 HILIC_CON_BASA_581904.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_587625 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_587625 HILIC_CON_BASA_587625.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_591439 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_591439 HILIC_CON_BASA_591439.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_602733 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_602733 HILIC_CON_BASA_602733.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_619640 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_619640 HILIC_CON_BASA_619640.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_651137 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_651137 HILIC_CON_BASA_651137.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_675644 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_675644 HILIC_CON_BASA_675644.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_677375 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_677375 HILIC_CON_BASA_677375.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_688344 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_688344 HILIC_CON_BASA_688344.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_723817 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_723817 HILIC_CON_BASA_723817.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
CON_BASA_736592 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight CON_BASA_736592 HILIC_CON_BASA_736592.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
DIA_BASE_1164621 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_1164621 HILIC_DIA_BASE_1164621.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
DIA_BASE_630974 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_630974 HILIC_DIA_BASE_630974.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
DIA_BASE_635799 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_635799 HILIC_DIA_BASE_635799.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
DIA_BASE_644540 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_644540 HILIC_DIA_BASE_644540.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
DIA_BASE_687353 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_687353 HILIC_DIA_BASE_687353.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
DIA_BASE_701185 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight DIA_BASE_701185 HILIC_DIA_BASE_701185.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_BASE_603628 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_603628 HILIC_PIO_BASE_603628.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_BASE_604520 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_604520 HILIC_PIO_BASE_604520.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_BASE_649358 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_649358 HILIC_PIO_BASE_649358.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_BASE_654139 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_654139 HILIC_PIO_BASE_654139.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_BASE_830049 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_830049 HILIC_PIO_BASE_830049.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_BASE_976853 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_BASE_976853 HILIC_PIO_BASE_976853.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_18MO_603628 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_603628 HILIC_PIO_18MO_603628.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_18MO_604520 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_604520 HILIC_PIO_18MO_604520.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_18MO_649358 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_649358 HILIC_PIO_18MO_649358.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_18MO_654139 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_654139 HILIC_PIO_18MO_654139.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_18MO_830049 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_830049 HILIC_PIO_18MO_830049.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_18MO_976853 Extraction none Chromatography Agilent 1290 Infinity UHPLC ACQUITY UPLC BEH (1.7 μm; Waters) HILIC Mass spectrometry positive 80-1200 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight PIO_18MO_976853 HILIC_PIO_18MO_976853.mzXML Data transformation Metabolite identification m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv

Assay  4

Assay file name: a_ibanez_02_NMR_spectroscopy.txt
Technology: NMR spectroscopy
Platform: Bruker

Instrumentation

Sample Name Protocol REF Extraction Method Extract Name Protocol REF NMR tube type Solvent Sample pH Temperature Unit Labeled Extract Name Label Protocol REF Instrument NMR Probe Number of transients Pulse sequence name Magnetic field strength Unit Acquisition Parameter Data File Protocol REF NMR Assay Name Free Induction Decay Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
CON_BASA_567795 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_567795 CON_BASA_567795.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_574488 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_574488 CON_BASA_574488.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_580552 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_580552 CON_BASA_580552.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_581904 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_581904 CON_BASA_581904.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_587625 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_587625 CON_BASA_587625.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_591439 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_591439 CON_BASA_591439.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_602733 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_602733 CON_BASA_602733.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_619640 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_619640 CON_BASA_619640.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_651137 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_651137 CON_BASA_651137.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_675644 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_675644 CON_BASA_675644.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_677375 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_677375 CON_BASA_677375.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_688344 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_688344 CON_BASA_688344.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_723817 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_723817 CON_BASA_723817.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
CON_BASA_736592 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay CON_BASA_736592 CON_BASA_736592.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
DIA_BASE_1164621 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay DIA_BASE_1164621 DIA_BASE_1164621.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
DIA_BASE_630974 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay DIA_BASE_630974 DIA_BASE_630974.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
DIA_BASE_635799 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay DIA_BASE_635799 DIA_BASE_635799.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
DIA_BASE_644540 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay DIA_BASE_644540 DIA_BASE_644540.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
DIA_BASE_687353 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay DIA_BASE_687353 DIA_BASE_687353.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
DIA_BASE_701185 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay DIA_BASE_701185 DIA_BASE_701185.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_BASE_603628 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_BASE_603628 PIO_BASE_603628.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_BASE_604520 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_BASE_604520 PIO_BASE_604520.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_BASE_649358 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_BASE_649358 PIO_BASE_649358.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_BASE_654139 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_BASE_654139 PIO_BASE_654139.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_BASE_830049 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_BASE_830049 PIO_BASE_830049.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_BASE_976853 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_BASE_976853 PIO_BASE_976853.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_18MO_603628 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_18MO_603628 PIO_18MO_603628.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_18MO_604520 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_18MO_604520 PIO_18MO_604520.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_18MO_649358 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_18MO_649358 PIO_18MO_649358.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_18MO_654139 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_18MO_654139 PIO_18MO_654139.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_18MO_830049 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_18MO_830049 PIO_18MO_830049.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
PIO_18MO_976853 Extraction NMR sample 5 mm standard 0.07 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE III 600 MHz spectrometer 5 mm CPTCI 1H/13C/31P 64 1D CPMG with presaturation (cpmgpr1d) 14.1 tesla NMR assay PIO_18MO_976853 PIO_18MO_976853.rar Data transformation Metabolite identification m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
   Download study (FTP)  |     Download metadata    

Aspera Download Details:

List of study files   Subset

File
C18_CON_BASA_567795.mzXML
C18_CON_BASA_574488.mzXML
metexplore_mapping.json
C18_CON_BASA_580552.mzXML
C18_CON_BASA_591439.mzXML
C18_CON_BASA_602733.mzXML
C18_CON_BASA_619640.mzXML
C18_CON_BASA_581904.mzXML
C18_CON_BASA_587625.mzXML
C18_CON_BASA_651137.mzXML
C18_CON_BASA_688344.mzXML
C18_CON_BASA_677375.mzXML
C18_CON_BASA_736592.mzXML
C18_DIA_BASE_630974.mzXML
C18_DIA_BASE_1164621.mzXML
C18_CON_BASA_723817.mzXML
C18_CON_BASA_675644.mzXML
C18_DIA_BASE_644540.mzXML
C18_DIA_BASE_701185.mzXML
C18_DIA_BASE_687353.mzXML
C18_DIA_BASE_635799.mzXML
C18_PIO_18MO_603628.mzXML
C18_PIO_18MO_604520.mzXML
C18_PIO_18MO_654139.mzXML
C18_PIO_BASE_604520.mzXML
C18_PIO_BASE_603628.mzXML
C18_PIO_18MO_830049.mzXML
C18_PIO_18MO_649358.mzXML
C18_PIO_18MO_976853.mzXML
C18_PIO_BASE_830049.mzXML
C18_PIO_BASE_976853.mzXML
CON_BASA_567795.rar
C18_PIO_BASE_654139.mzXML
CON_BASA_574488.rar
CON_BASA_581904.rar
CON_BASA_675644.rar
CON_BASA_567795_QQQ.mzXML
CON_BASA_591439_QQQ.mzXML
CON_BASA_688344.rar
CON_BASA_580552_QQQ.mzXML
CON_BASA_619640_QQQ.mzXML
CON_BASA_581904_QQQ.mzXML
CON_BASA_619640.rar
CON_BASA_591439.rar
CON_BASA_574488_QQQ.mzXML
CON_BASA_736592.rar
CON_BASA_587625_QQQ.mzXML
CON_BASA_675644_QQQ.mzXML
DIA_BASE_630974.rar
audit
CON_BASA_602733_QQQ.mzXML
CON_BASA_688344_QQQ.mzXML
DIA_BASE_644540.rar
CON_BASA_651137_QQQ.mzXML
CON_BASA_736592_QQQ.mzXML
DIA_BASE_701185.rar
CON_BASA_677375_QQQ.mzXML
DIA_BASE_630974_QQQ.mzXML
HILIC_CON_BASA_580552.mzXML
CON_BASA_723817_QQQ.mzXML
HILIC_CON_BASA_602733.mzXML
DIA_BASE_644540_QQQ.mzXML
DIA_BASE_1164621_QQQ.mzXML
DIA_BASE_701185_QQQ.mzXML
HILIC_CON_BASA_677375.mzXML
DIA_BASE_635799_QQQ.mzXML
HILIC_CON_BASA_581904.mzXML
HILIC_DIA_BASE_1164621.mzXML
DIA_BASE_687353_QQQ.mzXML
HILIC_CON_BASA_619640.mzXML
HILIC_CON_BASA_574488.mzXML
HILIC_CON_BASA_688344.mzXML
CON_BASA_580552.rar
HILIC_CON_BASA_591439.mzXML
HILIC_DIA_BASE_630974.mzXML
CON_BASA_587625.rar
HILIC_CON_BASA_675644.mzXML
DIA_BASE_1164621.rar
CON_BASA_723817.rar
CON_BASA_677375.rar
DIA_BASE_635799.rar
DIA_BASE_687353.rar
HILIC_CON_BASA_567795.mzXML
C18_PIO_BASE_649358.mzXML
CON_BASA_651137.rar
HILIC_CON_BASA_736592.mzXML
CON_BASA_602733.rar
HILIC_CON_BASA_587625.mzXML
HILIC_CON_BASA_651137.mzXML
HILIC_CON_BASA_723817.mzXML
HILIC_DIA_BASE_635799.mzXML
HILIC_PIO_BASE_604520.mzXML
HILIC_PIO_BASE_830049.mzXML
PIO_18MO_603628.rar
PIO_18MO_603628_QQQ.mzXML
PIO_18MO_604520_QQQ.mzXML
PIO_18MO_649358.rar
PIO_18MO_649358_QQQ.mzXML
PIO_18MO_654139_QQQ.mzXML
HILIC_PIO_BASE_603628.mzXML
PIO_18MO_830049.rar
PIO_18MO_976853.rar
HILIC_PIO_18MO_604520.mzXML
PIO_BASE_604520_QQQ.mzXML
PIO_BASE_649358.rar
PIO_BASE_649358_QQQ.mzXML
PIO_BASE_830049_QQQ.mzXML
PIO_BASE_976853_QQQ.mzXML
i_Investigation.txt
PIO_BASE_976853.rar
a_ibanez_02_metabolite_profiling_NMR_spectroscopy.txt
a_ibanez_02_metabolite_profiling_mass_spectrometry-1.txt
m_ibanez_02_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
m_ibanez_02_metabolite_profiling_mass_spectrometry-1_v2_maf.tsv
HILIC_PIO_18MO_603628.mzXML
PIO_18MO_830049_QQQ.mzXML
m_ibanez_02_QqQ_mass_spectrometry_v2_maf.tsv
HILIC_PIO_18MO_649358.mzXML
HILIC_DIA_BASE_701185.mzXML
PIO_BASE_830049.rar
HILIC_PIO_18MO_976853.mzXML
PIO_BASE_654139_QQQ.mzXML
PIO_BASE_654139.rar
HILIC_PIO_18MO_830049.mzXML
HILIC_PIO_BASE_649358.mzXML
PIO_18MO_976853_QQQ.mzXML
a_ibanez_02_metabolite_profiling_mass_spectrometry.txt
HILIC_DIA_BASE_687353.mzXML
s_Ibanez_02.txt
HILIC_PIO_18MO_654139.mzXML
PIO_BASE_603628_QQQ.mzXML
m_ibanez_02_metabolite_profiling_mass_spectrometry_v2_maf.tsv
HILIC_DIA_BASE_644540.mzXML
PIO_18MO_654139.rar
HILIC_PIO_BASE_976853.mzXML
PIO_BASE_604520.rar
a_ibanez_02_HILIC_mass_spectrometry.txt
Libro2.txt
m_ibanez_02_HILIC_mass_spectrometry_v2_maf.tsv
PIO_18MO_604520.rar
m_ibanez_02_NMR_spectroscopy_v2_maf.tsv
a_ibanez_02_RP_LC_mass_spectrometry.txt
a_ibanez_02_NMR_spectroscopy.txt
PIO_BASE_603628.rar
a_ibanez_02_QqQ_mass_spectrometry.txt
HILIC_PIO_BASE_654139.mzXML
m_ibanez_02_RP_LC_mass_spectrometry_v2_maf.tsv

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Validations marked with (*) have been allowed by the MetaboLights Curators.
Click here for the detailed description of Validations.
Condition Status Description Requirement Group Message
PASSES Study Title MANDATORY STUDY OK
PASSES Study Description MANDATORY STUDY OK
PASSES Study text successfully parsed OPTIONAL STUDY OK
PASSES Study Contact(s) have listed email MANDATORY CONTACT OK
PASSES Sample(s) MANDATORY SAMPLES OK
PASSES Sample Name consistency check MANDATORY ASSAYS OK
PASSES Publication(s) associated with this Study MANDATORY PUBLICATION OK
PASSES Minimal Experimental protocol MANDATORY PROTOCOLS OK
PASSES Comprehensive Experimental protocol OPTIONAL PROTOCOLS OK
PASSES Extraction protocol description MANDATORY PROTOCOLS OK
PASSES Data transformation protocol description MANDATORY PROTOCOLS OK
PASSES Metabolite Identification protocol description MANDATORY PROTOCOLS OK
PASSES Mass spectrometry protocol description MANDATORY PROTOCOLS OK
PASSES Chromatography protocol description MANDATORY PROTOCOLS OK
PASSES Sample Collection protocol description MANDATORY PROTOCOLS OK
PASSES Protocols text successfully parsed OPTIONAL PROTOCOLS OK
PASSES Organism name MANDATORY ORGANISM OK
PASSES Organism part MANDATORY ORGANISM OK
PASSES Study Factors MANDATORY FACTORS OK
PASSES Assay platform information OPTIONAL ASSAYS OK
PASSES Assay has raw files referenced MANDATORY FILES OK
PASSES Assay referenced raw files detection in filesystem MANDATORY FILES OK
PASSES Raw files in the Assay(s) have the correct format MANDATORY FILES OK
PASSES Assay(s) MANDATORY ASSAYS OK
PASSES All Assays have Metabolite Assignment File (MAF) referenced OPTIONAL FILES OK
PASSES Metabolite Assignment File (MAF) is present in Study folder MANDATORY FILES OK
PASSES Metabolite Assignment File (MAF) has correct format MANDATORY FILES OK
PASSES Metabolite Identification File (MAF) content MANDATORY FILES OK
PASSES ISA-Tab investigation file check MANDATORY ISATAB OK

Pathways - Assay  1



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)

Pathways - Assay  2



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)

Pathways - Assay  3



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)

Pathways - Assay  4



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)