MTBLS20: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a LTQ-Orbitrap mass spectrometer

Submitted: 06-Aug-2012 ,Release date: 26-Jul-2013
Christophe Junot , Aurélie Roux


This study deals with the annotation of the human adult urinary metabolome and metabolite identification from electrospray-mass spectrometry (ESI-MS) based metabolomics datasets. Metabolite identification was achieved using two complementary approaches: (i) formal identification by matching chromatographic retention times, mass spectra and also product ion spectra (if required) of metabolites to be characterized in biological datasets to those of reference compounds, and, (ii) putative identification from biological data thanks to MS/MS experiments for metabolites not available in our chemical library. By these means, 384 metabolites corresponding to 1484 annotated features (659 in negative ion mode and 825 in positive ion mode) were characterized in human urine samples. Of these metabolites, 191 and 67 were formally and putatively identified, respectively.


Organism(s):

Homo sapiens


Study Design Description:
  • metabolomic profiling
  • CHMO:ultra-performance liquid chromatography-mass spectrometry
  • urinary metabolome
  • spectral library building
  • MS:flow injection analysis
  • CHMO:tandem mass spectrometry

 Publications

[1]  Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a LTQ-Orbitrap mass spectrometer


Experimental Factors
  • Material sample
Protocol Description
Sample collection Urine samples were centrifuged (1430 g for 5 min) and then diluted in deionized water (dilution 1/5, 20 µl urine in 80 µl of water) before analysis. The reference compounds were weighed (1 mg) and dissolved in an appropriate solvent to obtain a 1 mg/ml stock solution. Working solutions were then obtained by diluting 5 µl of the stock solution in 995 µl of a mixture of water and acetonitrile (1/1 v/v) containing 0.1% formic acid. These solutions were directly introduced into the mass spectrometer using flow injection analysis (FIA).
Chromatography An Accela LC system (ThermoFisher Scientifics, Courtaboeuf, France) was coupled to an LTQ-Orbitrap instrument for sample introduction and separation. The UHPLC chromatographic separation was performed on a Hypersil GOLD C18 1.9 μm, 2.1 mm × 150 mm column (Thermo Fisher Scientific, Les Ulis, France) equipped with an online prefilter (Interchim, Montlucon, France). The mobile phases were (A) 100% water and (B) 100% acetonitrile, containing 0.1% formic acid. After an isocratic step of 2 min at 100% phase A, a linear gradient from 0% to 100% B was run over the next 11 min with a mobile phase flow of 500 μl/min. Returning to 100% A at 15.50 min, the column was then allowed to equilibrate for 3.5 min, leading to a total run time of 19 min. The HPLC chromatographic separation was performed on a Discovery® HS F5 PFPP (Pentafluorophenyl Propyl) 5 μm, 2.1 mm × 250 mm column (Sigma, Saint Quentin Fallavier, France), equipped with an online prefilter (Interchim, Montlucon, France). After an isocratic step of 3 min at 100% phase A, a linear gradient from 0% to 100% B was run over the next 17 min with a mobile phase flow of 200 μl/min. Returning to 100% A at 25.50 min, the column was then allowed to equilibrate for 19.5 min, leading to a total run time of 45 min.
Mass spectrometry Analyses were performed using an Accela liquid chromatographic system (Thermo Fisher Scientific, Les Ulis, France) coupled to an LTQ-Orbitrap Discovery (Thermo Fisher Scientific, Les Ulis, France) fitted with an electrospray source operated in the positive and negative ion modes. The software interface was Xcalibur (version 2.1.) (Thermo Fisher Scientific, Les Ulis, France). For singly charged ions, the mass resolution power of the analyzer was set to 30 000 (m/Δm, FWHM at 400 u) and the mass accuracy was within a 5 ppm range. Mass spectra were recorded from 75 u up to 1000 u in positive and negative ion mode. In the positive ion mode, the electrospray voltage was set to 5 kV, the capillary voltage to 15 V, and the tube lens offset to 50 V. The sheath and auxiliary gas flows (both nitrogen) were optimized at 60 and 10 arbitrary units (a.u.), respectively, and the drying gas temperature was set to 275°C. In the negative ion mode, the electrospray voltage was set to -3 kV, and the capillary voltage and tube lens offset were set to -10 and -100 V, respectively; the sheath and auxiliary gas flows (both nitrogen) were 60 and 10 au respectively, and the drying gas temperature was 275°C.
Data transformation All raw data were manually inspected using the Qualbrowser module of Xcalibur version 2.0.7 (Thermo Fisher Scientific, Les Ulis, France), and its chemical formula generator was used to provide elemental compositions. Automatic peak detection and integration were performed using the XCMS software package. Raw files were first of all converted to netCDF format with Xconvert (Thermo Scientific, Les Ulis, France). Data were processed using XCMS version 1.14.126 running under R version 2.8.1. The R language was installed on a Dell Eight-core Intel Xeon 3.00 GHz Processor with 16 Go RAM running Linux (Centos 5.2 x86_64). The matchedFilter algorithm was used and default values were set for all parameters except for “fwhm”, “step”, “steps”, “mzdiff”, “mzwid”, and “minfrac” which were set, respectively, at 4, 0.01, 2, 0.01, 0.01 and 0.5 for both group functions. Grouping of features was performed using CAMERA27 (Collection of Algorithms for MEtabolite pRofile Annotation) software (Bioconductor version 2.8), a free R package. Grouping and annotation were carried out with optimized settings: “sigma” = 6, “perfwhm” = 0.6, “cor_eic_th” = 0.6, “maxcharge” = 2, “maxiso” = 3 and “ppm” = 5. Autocorrelation matrices 28 were generated thanks to a home-made informatics tool.
FIA 50 µl of working solutions was injected for FIA using a mobile phase consisting of a mixture ACN/H2O (1/1 v/v) containing 0.1% formic acid at a flow rate of 100 μl/min.
MS/MS Mass spectra were recorded in continuous mode and CID (collision-induced dissociation) spectra were acquired concomitantly (dependent scan, CID of the most abundant ion at 20% and 30% of collision energy) from 75 u up to 1000 u with an AGC value of 5x105. For singly charged ions, the mass resolution power of the analyzer was set to 30 000 (m/Δm, FWHM at 400 u) and the mass accuracy was within a 5 ppm range. Mass spectra were recorded from 75 u up to 1000 u in positive and negative ion mode. In the positive ion mode, the electrospray voltage was set to 5 kV, the capillary voltage to 15 V, and the tube lens offset to 50 V. The sheath and auxiliary gas flows (both nitrogen) were optimized at 60 and 10 arbitrary units (a.u.), respectively, and the drying gas temperature was set to 275°C. In the negative ion mode, the electrospray voltage was set to -3 kV, and the capillary voltage and tube lens offset were set to -10 and -100 V, respectively; the sheath and auxiliary gas flows (both nitrogen) were 60 and 10 au respectively, and the drying gas temperature was 275°C.
Extraction N/A
Metabolite identification Public database (KEGG, HMDB and Metlin) annotations were performed on datasets resulting from the XCMS process with a home-made informatics tool developed in R language. Annotations were carried out by matching the measured accurate masses ± 10 ppm with theoretical ones of public databases.
Source Name Organism Organism part Protocol REF Sample Name Material sample
Blank solvent Homo sapiens solvent Sample collection Blanc01_pos Blank
Blank solvent Homo sapiens solvent Sample collection Blanc29_pos Blank
Urine Homo sapiens urine Sample collection QC1_005_pos Pooled
Urine Homo sapiens urine Sample collection HU_pos_001 Individual
Urine Homo sapiens urine Sample collection HU_pos_007 Individual
Urine Homo sapiens urine Sample collection HU_pos_013 Individual
Urine Homo sapiens urine Sample collection HU_pos_022 Individual
Urine Homo sapiens urine Sample collection HU_pos_040 Individual
Urine Homo sapiens urine Sample collection HU_pos_050 Individual
Urine Homo sapiens urine Sample collection HU_pos_060 Individual
Urine Homo sapiens urine Sample collection HU_pos_081 Individual
Urine Homo sapiens urine Sample collection HU_pos_086 Individual
Urine Homo sapiens urine Sample collection HU_pos_116 Individual
Urine Homo sapiens urine Sample collection HU_pos_124 Individual
Urine Homo sapiens urine Sample collection HU_pos_140 Individual
Urine Homo sapiens urine Sample collection HU_pos_145 Individual
Urine Homo sapiens urine Sample collection HU_pos_162 Individual
Urine Homo sapiens urine Sample collection HU_pos_183 Individual
Urine Homo sapiens urine Sample collection HU_pos_189 Individual
Urine Homo sapiens urine Sample collection HU_pos_213 Individual
Urine Homo sapiens urine Sample collection HU_pos_214 Individual
Urine Homo sapiens urine Sample collection HU_pos_188_090524115209 Individual
Urine Homo sapiens urine Sample collection HU_pos_189_090524121159 Individual
Urine Homo sapiens urine Sample collection HU_pos_192_090524131131 Individual
Urine Homo sapiens urine Sample collection HU_pos_193_090524133124 Individual
Urine Homo sapiens urine Sample collection HU_pos_204_090524190940 Individual
Urine Homo sapiens urine Sample collection HU_pos_205_090524192931 Individual
Blank solvent Homo sapiens solvent Sample collection Blanc01_neg Blank
Blank solvent Homo sapiens solvent Sample collection Blanc07_neg Blank
Urine Homo sapiens urine Sample collection QC1_011_neg Pooled
Urine Homo sapiens urine Sample collection HU_neg_011 Individual
Urine Homo sapiens urine Sample collection HU_neg_024 Individual
Urine Homo sapiens urine Sample collection HU_neg_025 Individual
Urine Homo sapiens urine Sample collection HU_neg_026 Individual
Urine Homo sapiens urine Sample collection HU_neg_029 Individual
Urine Homo sapiens urine Sample collection HU_neg_030 Individual
Urine Homo sapiens urine Sample collection HU_neg_031 Individual
Urine Homo sapiens urine Sample collection HU_neg_033 Individual
Urine Homo sapiens urine Sample collection HU_neg_035 Individual
Urine Homo sapiens urine Sample collection HU_neg_036 Individual
Urine Homo sapiens urine Sample collection HU_neg_038 Individual
Urine Homo sapiens urine Sample collection HU_neg_039 Individual
Urine Homo sapiens urine Sample collection HU_neg_040 Individual
Urine Homo sapiens urine Sample collection HU_neg_042 Individual
Urine Homo sapiens urine Sample collection HU_neg_045 Individual
Urine Homo sapiens urine Sample collection HU_neg_046 Individual
Urine Homo sapiens urine Sample collection HU_neg_053 Individual
Urine Homo sapiens urine Sample collection HU_neg_081 Individual
Urine Homo sapiens urine Sample collection HU_neg_106 Individual
Urine Homo sapiens urine Sample collection HU_neg_114 Individual
Urine Homo sapiens urine Sample collection HU_neg_117 Individual
Urine Homo sapiens urine Sample collection HU_neg_135 Individual
Urine Homo sapiens urine Sample collection HU_neg_145 Individual
Urine Homo sapiens urine Sample collection HU_neg_162 Individual
Urine Homo sapiens urine Sample collection HU_neg_195 Individual
Urine Homo sapiens urine Sample collection HU_neg_222 Individual
Blank solvent Homo sapiens solvent Sample collection Blanc_POS_1 Blank
Blank solvent Homo sapiens solvent Sample collection Blanc_POS_7 Blank
Urine Homo sapiens urine Sample collection 439033-1_POS Individual
Urine Homo sapiens urine Sample collection 439033-2_POS Individual
Urine Homo sapiens urine Sample collection 439033-3_POS Individual
Urine Homo sapiens urine Sample collection 439033-4_POS Individual
Urine Homo sapiens urine Sample collection 439033-5_POS Individual
Urine Homo sapiens urine Sample collection 439033-6_POS Individual
Blank solvent Homo sapiens solvent Sample collection Blanc_NEG_2 Blank
Blank solvent Homo sapiens solvent Sample collection Blanc_NEG_9 Blank
Urine Homo sapiens urine Sample collection 439033-1_NEG Individual
Urine Homo sapiens urine Sample collection 439033-2_NEG Individual
Urine Homo sapiens urine Sample collection 439033-3_NEG Individual
Urine Homo sapiens urine Sample collection 439033-4_NEG Individual
Urine Homo sapiens urine Sample collection 439033-5_NEG Individual
Urine Homo sapiens urine Sample collection 439033-6_NEG Individual
Reference Homo sapiens reference compound Sample collection N27_L-Phenylalanine_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N34_Leucine_fia_pos-2 Reference
Reference Homo sapiens reference compound Sample collection N58_Pantothenic_acid_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N86_Acetyl-L-carnitin_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N92_Carnitine_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N117_Hippuric_acid_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N14_Citric_acid_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N23_Lysine_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N24_Glutamine_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N169_Tryptamine_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N83_spermidine_fia_pos Reference
Reference Homo sapiens reference compound Sample collection N229_p-Hydroxymandelic_acid_fiaMSn_pos Reference
Reference Homo sapiens reference compound Sample collection N275_Xanthosine_fiaMSn_pos Reference
Reference Homo sapiens reference compound Sample collection N239_5-Hydroxyindoleacetic_acid_pos Reference
Reference Homo sapiens reference compound Sample collection N265_Kynurenic_acid_pos Reference
Reference Homo sapiens reference compound Sample collection N315_mono-Methyl-adipate_pos Reference
Reference Homo sapiens reference compound Sample collection 884_Caffeine_POS Reference
Reference Homo sapiens reference compound Sample collection 997_Creatinine_POS Reference
Reference Homo sapiens reference compound Sample collection 1003_L-Norleucine_POS Reference
Reference Homo sapiens reference compound Sample collection 1014_1,7-Dimethyluric_acid_POS Reference
Reference Homo sapiens reference compound Sample collection 1024_1,3-Dimethyluric_acid_POS Reference
Reference Homo sapiens reference compound Sample collection 1044_N2-Methylguanosine_POS Reference
Reference Homo sapiens reference compound Sample collection 1050_L-Threo-3-Phenylserine__FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1052_Cinnamoylglycine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1056_Decanoylcarnitine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1057_N4-Acetylcytidine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1109_Gly-Pro_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1110_Stachydrine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1111_N-ISOVALEROYLGLYCINE__FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1118_Octanoylcarnitine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1121_N-Acetyl-L-carnosine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1122_a_Phenylacetyl-L-glutamine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1131_trans-3-Hydroxy_cotinine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1134_-Butyryl_carnitine__FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1136_N-Tiglylglycine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1137_3-Methylcrotonyl_glycine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection 1141_Hexanoyl_glycine_FIA_POS Reference
Reference Homo sapiens reference compound Sample collection N224-Methylimidazolacetic acid-pos Reference
Reference Homo sapiens reference compound Sample collection 391_3-Hydroxy-4-methoxycinnamic_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 422_a-Ketoglutaric_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 673_2-Hydroxyphenylacetic_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 737_p-Anisic_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 973_Acetaminophen_glucuronide_NEG Reference
Reference Homo sapiens reference compound Sample collection 996_Pimelic_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 1007_2,2-Dimethylglutaric_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 1008_3,3-Dimethylglutaric_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 1010_3-Methyladipic_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 1014_1,7-Dimethyluric_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 1022_alpha-Hydroxyhippuric_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 1024_1,3-Dimethyluric_acid_NEG Reference
Reference Homo sapiens reference compound Sample collection 1031_3-Hydroxyphenyl_acetate_NEG Reference
Reference Homo sapiens reference compound Sample collection 1044_N2-Methylguanosine_NEG Reference
Reference Homo sapiens reference compound Sample collection 1052_Cinnamoylglycine_FIA_NEG Reference
Reference Homo sapiens reference compound Sample collection 1057_N4-Acetylcytidine_FIA_NEG Reference
Reference Homo sapiens reference compound Sample collection 1091_3-Methoxysalicylic_acid_FIA_NEG Reference
Reference Homo sapiens reference compound Sample collection 1121_N-Acetyl-L-carnosine_FIA_NEG Reference
Reference Homo sapiens reference compound Sample collection 1122_a_Phenylacetyl-L-glutamine_FIA_NEG Reference
Reference Homo sapiens reference compound Sample collection 1136_N-Tiglylglycine_FIA_NEG Reference
Reference Homo sapiens reference compound Sample collection 1137_3-Methylcrotonyl_glycine_FIA_NEG Reference
Reference Homo sapiens reference compound Sample collection 1141_Hexanoyl_glycine_FIA_NEG Reference
Reference Homo sapiens reference compound Sample collection N12_Fumaric_acid_fia_neg Reference
Reference Homo sapiens reference compound Sample collection N14_Citric_acid_fia_neg Reference
Reference Homo sapiens reference compound Sample collection N24_Glutamine_fia_neg Reference
Reference Homo sapiens reference compound Sample collection N27_L-Phenylalanine_fia_neg Reference
Reference Homo sapiens reference compound Sample collection N34_Leucine_fia_neg Reference
Reference Homo sapiens reference compound Sample collection N58_Pantothenic_acid_fia_neg-2 Reference
Reference Homo sapiens reference compound Sample collection N73_ascorbic_acid_fia_neg_2 Reference
Reference Homo sapiens reference compound Sample collection N117_Hippuric_acid_fia_neg Reference
Reference Homo sapiens reference compound Sample collection N164_Phenyllactic_acid_fia_neg Reference
Reference Homo sapiens reference compound Sample collection N183_dUMP_fia_neg Reference
Reference Homo sapiens reference compound Sample collection N229_4-Hydroxymandelic_acid_neg Reference
Reference Homo sapiens reference compound Sample collection N230_p-Hydroxyphenylacetic_acid_fiaMSn_neg Reference
Reference Homo sapiens reference compound Sample collection N239_5-Hydroxyindoleacetic_acid_neg Reference
Reference Homo sapiens reference compound Sample collection N265_Kynurenic_acid_fiaMSn_neg Reference
Reference Homo sapiens reference compound Sample collection N315_mono-Methyl-adipate_neg Reference
Reference Homo sapiens reference compound Sample collection N388_3-4-Dihydroxyphenylacetic_acid_neg Reference
Assay file name: a_MS2neg_FIAMS2_metid_urine.txt
Measurement: metabolite profiling
Technology: mass spectrometry 
Platform: LTQ Orbitrap Discovery (Thermo Scientific)

Metabolites

Data
Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF 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
391_3-Hydroxy-4-methoxycinnamic_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 391_3-Hydroxy-4-methoxycinnamic_acid_NEG 391_3-Hydroxy-4-methoxycinnamic_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
422_a-Ketoglutaric_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 422_a-Ketoglutaric_acid_NEG 422_a-Ketoglutaric_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
673_2-Hydroxyphenylacetic_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 673_2-Hydroxyphenylacetic_acid_NEG 673_2-Hydroxyphenylacetic_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
737_p-Anisic_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 737_p-Anisic_acid_NEG 737_p-Anisic_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
973_Acetaminophen_glucuronide_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 973_Acetaminophen_glucuronide_NEG 973_Acetaminophen_glucuronide_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
996_Pimelic_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 996_Pimelic_acid_NEG 996_Pimelic_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1007_2,2-Dimethylglutaric_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1007_2,2-Dimethylglutaric_acid_NEG 1007_2,2-Dimethylglutaric_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1008_3,3-Dimethylglutaric_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1008_3,3-Dimethylglutaric_acid_NEG 1008_3,3-Dimethylglutaric_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1010_3-Methyladipic_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1010_3-Methyladipic_acid_NEG 1010_3-Methyladipic_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1014_1,7-Dimethyluric_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1014_1,7-Dimethyluric_acid_NEG 1014_1,7-Dimethyluric_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1022_alpha-Hydroxyhippuric_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1022_alpha-Hydroxyhippuric_acid_NEG 1022_alpha-Hydroxyhippuric_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1024_1,3-Dimethyluric_acid_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1024_1,3-Dimethyluric_acid_NEG 1024_1,3-Dimethyluric_acid_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1031_3-Hydroxyphenyl_acetate_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1031_3-Hydroxyphenyl_acetate_NEG 1031_3-Hydroxyphenyl_acetate_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1044_N2-Methylguanosine_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1044_N2-Methylguanosine_NEG 1044_N2-Methylguanosine_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1052_Cinnamoylglycine_FIA_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1052_Cinnamoylglycine_FIA_NEG 1052_Cinnamoylglycine_FIA_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1057_N4-Acetylcytidine_FIA_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1057_N4-Acetylcytidine_FIA_NEG 1057_N4-Acetylcytidine_FIA_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1091_3-Methoxysalicylic_acid_FIA_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1091_3-Methoxysalicylic_acid_FIA_NEG 1091_3-Methoxysalicylic_acid_FIA_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1121_N-Acetyl-L-carnosine_FIA_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1121_N-Acetyl-L-carnosine_FIA_NEG 1121_N-Acetyl-L-carnosine_FIA_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1122_a_Phenylacetyl-L-glutamine_FIA_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1122_a_Phenylacetyl-L-glutamine_FIA_NEG 1122_a_Phenylacetyl-L-glutamine_FIA_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1136_N-Tiglylglycine_FIA_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1136_N-Tiglylglycine_FIA_NEG 1136_N-Tiglylglycine_FIA_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1137_3-Methylcrotonyl_glycine_FIA_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1137_3-Methylcrotonyl_glycine_FIA_NEG 1137_3-Methylcrotonyl_glycine_FIA_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
1141_Hexanoyl_glycine_FIA_NEG Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap 1141_Hexanoyl_glycine_FIA_NEG 1141_Hexanoyl_glycine_FIA_NEG.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N12_Fumaric_acid_fia_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N12_Fumaric_acid_fia_neg N12_Fumaric_acid_fia_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N14_Citric_acid_fia_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N14_Citric_acid_fia_neg N14_Citric_acid_fia_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N24_Glutamine_fia_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N24_Glutamine_fia_neg N24_Glutamine_fia_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N27_L-Phenylalanine_fia_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N27_L-Phenylalanine_fia_neg N27_L-Phenylalanine_fia_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N34_Leucine_fia_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N34_Leucine_fia_neg N34_Leucine_fia_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N58_Pantothenic_acid_fia_neg-2 Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N58_Pantothenic_acid_fia_neg-2 N58_Pantothenic_acid_fia_neg-2.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N73_ascorbic_acid_fia_neg_2 Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N73_ascorbic_acid_fia_neg_2 N73_ascorbic_acid_fia_neg_2.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N117_Hippuric_acid_fia_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N117_Hippuric_acid_fia_neg N117_Hippuric_acid_fia_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N164_Phenyllactic_acid_fia_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N164_Phenyllactic_acid_fia_neg N164_Phenyllactic_acid_fia_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N183_dUMP_fia_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N183_dUMP_fia_neg N183_dUMP_fia_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N229_4-Hydroxymandelic_acid_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N229_4-Hydroxymandelic_acid_neg N229_4-Hydroxymandelic_acid_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N230_p-Hydroxyphenylacetic_acid_fiaMSn_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N230_p-Hydroxyphenylacetic_acid_fiaMSn_neg N230_p-Hydroxyphenylacetic_acid_fiaMSn_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N239_5-Hydroxyindoleacetic_acid_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N239_5-Hydroxyindoleacetic_acid_neg N239_5-Hydroxyindoleacetic_acid_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N265_Kynurenic_acid_fiaMSn_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N265_Kynurenic_acid_fiaMSn_neg N265_Kynurenic_acid_fiaMSn_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N315_mono-Methyl-adipate_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N315_mono-Methyl-adipate_neg N315_mono-Methyl-adipate_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
N388_3-4-Dihydroxyphenylacetic_acid_neg Extraction FIA MS/MS negative LTQ Orbitrap Discovery electrospray ionization orbitrap N388_3-4-Dihydroxyphenylacetic_acid_neg N388_3-4-Dihydroxyphenylacetic_acid_neg.RAW Data transformation MS2neg.xlsx Metabolite identification MS2neg m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
Assay file name: a_MS2pos_FIAMS2_metid_urine.txt
Measurement: metabolite profiling
Technology: mass spectrometry 
Platform: LTQ Orbitrap Discovery (Thermo Scientific)

Metabolites

Data
Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF 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
N27_L-Phenylalanine_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N27_L-Phenylalanine_fia_pos N27_L-Phenylalanine_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N34_Leucine_fia_pos-2 Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N34_Leucine_fia_pos-2 N34_Leucine_fia_pos-2.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N58_Pantothenic_acid_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N58_Pantothenic_acid_fia_pos N58_Pantothenic_acid_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N86_Acetyl-L-carnitin_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N86_Acetyl-L-carnitin_fia_pos N86_Acetyl-L-carnitin_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N92_Carnitine_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N92_Carnitine_fia_pos N92_Carnitine_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N117_Hippuric_acid_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N117_Hippuric_acid_fia_pos N117_Hippuric_acid_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N14_Citric_acid_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N14_Citric_acid_fia_pos N14_Citric_acid_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N23_Lysine_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N23_Lysine_fia_pos N23_Lysine_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N24_Glutamine_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N24_Glutamine_fia_pos N24_Glutamine_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N169_Tryptamine_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N169_Tryptamine_fia_pos N169_Tryptamine_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N83_spermidine_fia_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N83_spermidine_fia_pos N83_spermidine_fia_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N229_p-Hydroxymandelic_acid_fiaMSn_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N229_p-Hydroxymandelic_acid_fiaMSn_pos N229_p-Hydroxymandelic_acid_fiaMSn_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N275_Xanthosine_fiaMSn_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N275_Xanthosine_fiaMSn_pos N275_Xanthosine_fiaMSn_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N239_5-Hydroxyindoleacetic_acid_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N239_5-Hydroxyindoleacetic_acid_pos N239_5-Hydroxyindoleacetic_acid_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N265_Kynurenic_acid_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N265_Kynurenic_acid_pos N265_Kynurenic_acid_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N315_mono-Methyl-adipate_pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N315_mono-Methyl-adipate_pos N315_mono-Methyl-adipate_pos.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
884_Caffeine_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 884_Caffeine_POS 884_Caffeine_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
997_Creatinine_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 997_Creatinine_POS 997_Creatinine_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1003_L-Norleucine_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1003_L-Norleucine_POS 1003_L-Norleucine_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1014_1,7-Dimethyluric_acid_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1014_1,7-Dimethyluric_acid_POS 1014_1,7-Dimethyluric_acid_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1024_1,3-Dimethyluric_acid_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1024_1,3-Dimethyluric_acid_POS 1024_1,3-Dimethyluric_acid_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1044_N2-Methylguanosine_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1044_N2-Methylguanosine_POS 1044_N2-Methylguanosine_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1050_L-Threo-3-Phenylserine__FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1050_L-Threo-3-Phenylserine__FIA_POS 1050_L-Threo-3-Phenylserine__FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1052_Cinnamoylglycine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1052_Cinnamoylglycine_FIA_POS 1052_Cinnamoylglycine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1056_Decanoylcarnitine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1056_Decanoylcarnitine_FIA_POS 1056_Decanoylcarnitine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1057_N4-Acetylcytidine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1057_N4-Acetylcytidine_FIA_POS 1057_N4-Acetylcytidine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1109_Gly-Pro_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1109_Gly-Pro_FIA_POS 1109_Gly-Pro_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1110_Stachydrine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1110_Stachydrine_FIA_POS 1110_Stachydrine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1111_N-ISOVALEROYLGLYCINE__FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1111_N-ISOVALEROYLGLYCINE__FIA_POS 1111_N-ISOVALEROYLGLYCINE__FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1118_Octanoylcarnitine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1118_Octanoylcarnitine_FIA_POS 1118_Octanoylcarnitine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1121_N-Acetyl-L-carnosine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1121_N-Acetyl-L-carnosine_FIA_POS 1121_N-Acetyl-L-carnosine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1122_a_Phenylacetyl-L-glutamine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1122_a_Phenylacetyl-L-glutamine_FIA_POS 1122_a_Phenylacetyl-L-glutamine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1131_trans-3-Hydroxy_cotinine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1131_trans-3-Hydroxy_cotinine_FIA_POS 1131_trans-3-Hydroxy_cotinine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1134_-Butyryl_carnitine__FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1134_-Butyryl_carnitine__FIA_POS 1134_-Butyryl_carnitine__FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1136_N-Tiglylglycine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1136_N-Tiglylglycine_FIA_POS 1136_N-Tiglylglycine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1137_3-Methylcrotonyl_glycine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1137_3-Methylcrotonyl_glycine_FIA_POS 1137_3-Methylcrotonyl_glycine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
1141_Hexanoyl_glycine_FIA_POS Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap 1141_Hexanoyl_glycine_FIA_POS 1141_Hexanoyl_glycine_FIA_POS.RAW Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N224-Methylimidazolacetic acid-pos Extraction FIA MS/MS positive LTQ Orbitrap Discovery electrospray ionization orbitrap N224-Methylimidazolacetic acid-pos N224-Methylimidazolacetic acid-pos.raw Data transformation MS2pos.xlsx Metabolite identification MS2pos m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
Assay file name: a_439020neg_LCMS_metid_urine.txt
Measurement: metabolite profiling
Technology: mass spectrometry 
Platform: LTQ Orbitrap Discovery (Thermo Scientific)

Metabolites

Data
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
Blanc01_neg Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap Blanc01_neg Blanc01_neg.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
Blanc07_neg Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap Blanc07_neg Blanc07_neg.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
QC1_011_neg Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap QC1_011_neg QC1_011_neg.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_011 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_011 HU_neg_011.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_024 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_024 HU_neg_024.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_025 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_025 HU_neg_025.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_026 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_026 HU_neg_026.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_029 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_029 HU_neg_029.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_030 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_030 HU_neg_030.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_031 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_031 HU_neg_031.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_033 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_033 HU_neg_033.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_035 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_035 HU_neg_035.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_036 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_036 HU_neg_036.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_038 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_038 HU_neg_038.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_039 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_039 HU_neg_039.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_040 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_040 HU_neg_040.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_042 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_042 HU_neg_042.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_045 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_045 HU_neg_045.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_046 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_046 HU_neg_046.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_053 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_053 HU_neg_053.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_081 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_081 HU_neg_081.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_106 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_106 HU_neg_106.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_114 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_114 HU_neg_114.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_117 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_117 HU_neg_117.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_135 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_135 HU_neg_135.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_145 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_145 HU_neg_145.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_162 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_162 HU_neg_162.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_195 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_195 HU_neg_195.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
HU_neg_222 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_neg_222 HU_neg_222.RAW Data transformation report439020neg.xlsx Metabolite identification report439020neg m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
Assay file name: a_439033pos_LCMS_metid_urine.txt
Measurement: metabolite profiling
Technology: mass spectrometry 
Platform: LTQ Orbitrap Discovery (Thermo Scientific)

Metabolites

Data
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
Blanc_POS_1 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap Blanc_POS_1 Blanc_POS_1.RAW Data transformation report439033pos.xlsx Metabolite identification report439033pos m_439033pos_LCMS_metid_urine_v2_maf.tsv
Blanc_POS_7 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap Blanc_POS_7 Blanc_POS_7.RAW Data transformation report439033pos.xlsx Metabolite identification report439033pos m_439033pos_LCMS_metid_urine_v2_maf.tsv
439033-1_POS Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-1_POS 439033-1_POS.RAW Data transformation report439033pos.xlsx Metabolite identification report439033pos m_439033pos_LCMS_metid_urine_v2_maf.tsv
439033-2_POS Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-2_POS 439033-2_POS.RAW Data transformation report439033pos.xlsx Metabolite identification report439033pos m_439033pos_LCMS_metid_urine_v2_maf.tsv
439033-3_POS Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-3_POS 439033-3_POS.RAW Data transformation report439033pos.xlsx Metabolite identification report439033pos m_439033pos_LCMS_metid_urine_v2_maf.tsv
439033-4_POS Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-4_POS 439033-4_POS.RAW Data transformation report439033pos.xlsx Metabolite identification report439033pos m_439033pos_LCMS_metid_urine_v2_maf.tsv
439033-5_POS Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-5_POS 439033-5_POS.RAW Data transformation report439033pos.xlsx Metabolite identification report439033pos m_439033pos_LCMS_metid_urine_v2_maf.tsv
439033-6_POS Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-6_POS 439033-6_POS.RAW Data transformation report439033pos.xlsx Metabolite identification report439033pos m_439033pos_LCMS_metid_urine_v2_maf.tsv
Assay file name: a_439033neg_LCMS_metid_urine.txt
Measurement: metabolite profiling
Technology: mass spectrometry 
Platform: LTQ Orbitrap Discovery (Thermo Scientific)

Metabolites

Data
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
Blanc_NEG_2 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap Blanc_NEG_2 Blanc_NEG_2.RAW Data transformation report439033neg.xlsx Metabolite identification report439033neg m_439033neg_LCMS_metid_urine_v2_maf.tsv
Blanc_NEG_9 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap Blanc_NEG_9 Blanc_NEG_9.RAW Data transformation report439033neg.xlsx Metabolite identification report439033neg m_439033neg_LCMS_metid_urine_v2_maf.tsv
439033-1_NEG Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-1_NEG 439033-1_NEG.RAW Data transformation report439033neg.xlsx Metabolite identification report439033neg m_439033neg_LCMS_metid_urine_v2_maf.tsv
439033-2_NEG Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-2_NEG 439033-2_NEG.RAW Data transformation report439033neg.xlsx Metabolite identification report439033neg m_439033neg_LCMS_metid_urine_v2_maf.tsv
439033-3_NEG Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-3_NEG 439033-3_NEG.RAW Data transformation report439033neg.xlsx Metabolite identification report439033neg m_439033neg_LCMS_metid_urine_v2_maf.tsv
439033-4_NEG Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-4_NEG 439033-4_NEG.RAW Data transformation report439033neg.xlsx Metabolite identification report439033neg m_439033neg_LCMS_metid_urine_v2_maf.tsv
439033-5_NEG Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-5_NEG 439033-5_NEG.RAW Data transformation report439033neg.xlsx Metabolite identification report439033neg m_439033neg_LCMS_metid_urine_v2_maf.tsv
439033-6_NEG Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry negative 75-1200 LTQ Orbitrap Discovery electrospray ionization orbitrap 439033-6_NEG 439033-6_NEG.RAW Data transformation report439033neg.xlsx Metabolite identification report439033neg m_439033neg_LCMS_metid_urine_v2_maf.tsv
Assay file name: a_439020pos_LCMS_metid_urine.txt
Measurement: metabolite profiling
Technology: mass spectrometry 
Platform: LTQ Orbitrap Discovery (Thermo Scientific)

Metabolites

Data
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
Blanc01_pos Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap Blanc01_pos Blanc01_pos.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
Blanc29_pos Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap Blanc29_pos Blanc29_pos.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
QC1_005_pos Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap QC1_005_pos QC1_005_pos.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_001 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_001 HU_pos_001.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_007 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_007 HU_pos_007.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_013 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_013 HU_pos_013.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_022 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_022 HU_pos_022.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_040 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_040 HU_pos_040.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_050 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_050 HU_pos_050.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_060 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_060 HU_pos_060.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_081 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_081 HU_pos_081.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_086 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_086 HU_pos_086.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_116 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_116 HU_pos_116.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_124 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_124 HU_pos_124.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_140 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_140 HU_pos_140.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_145 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_145 HU_pos_145.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_162 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_162 HU_pos_162.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_183 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_183 HU_pos_183.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_189 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_189 HU_pos_189.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_213 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_213 HU_pos_213.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_214 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_214 HU_pos_214.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_188_090524115209 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_188_090524115209 HU_pos_188_090524115209.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_189_090524121159 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_189_090524121159 HU_pos_189_090524121159.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_192_090524131131 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_192_090524131131 HU_pos_192_090524131131.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_193_090524133124 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_193_090524133124 HU_pos_193_090524133124.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_204_090524190940 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_204_090524190940 HU_pos_204_090524190940.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
HU_pos_205_090524192931 Extraction Chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 μm, 2.1 mm x 150 mm; Thermo Scientific) reverse phase Mass spectrometry positive 50-1000 LTQ Orbitrap Discovery electrospray ionization orbitrap HU_pos_205_090524192931 HU_pos_205_090524192931.RAW Data transformation report439020pos.xlsx Metabolite identification report439020pos m_annotation_v2_maf.tsv
Download whole study  |  Download metadata   |  View all files

List of study files

Select File
Blanc01_neg.RAW
HU_pos_189.RAW
m_MS2neg_FIAMS2_metid_urine_v2_maf.tsv
HU_pos_124.RAW
N58_Pantothenic_acid_fia_pos.RAW
N183_dUMP_fia_neg.RAW
673_2-Hydroxyphenylacetic_acid_NEG.RAW
HU_neg_039.RAW
1008_3,3-Dimethylglutaric_acid_NEG.RAW
1091_3-Methoxysalicylic_acid_FIA_NEG.RAW
439033-5_POS.RAW
HU_neg_045.RAW
1141_Hexanoyl_glycine_FIA_POS.RAW
HU_neg_030.RAW
HU_pos_213.RAW
1141_Hexanoyl_glycine_FIA_NEG.RAW
N34_Leucine_fia_neg.RAW
HU_pos_050.RAW
439033-1_NEG.RAW
1136_N-Tiglylglycine_FIA_NEG.RAW
a_MS2pos_FIAMS2_metid_urine.txt
1057_N4-Acetylcytidine_FIA_NEG.RAW
HU_neg_042.RAW
N224-Methylimidazolacetic acid-pos.raw
N164_Phenyllactic_acid_fia_neg.RAW
a_annotation_maf.csv
N73_ascorbic_acid_fia_neg_2.RAW
1122_a_Phenylacetyl-L-glutamine_FIA_NEG.RAW
HU_neg_036.RAW
N86_Acetyl-L-carnitin_fia_pos.RAW
report439020pos.xlsx
HU_pos_013.RAW
HU_neg_162.RAW
439033-6_NEG.RAW
391_3-Hydroxy-4-methoxycinnamic_acid_NEG.RAW
1003_L-Norleucine_POS.RAW
i_Investigation.txt
737_p-Anisic_acid_NEG.RAW
1014_1,7-Dimethyluric_acid_NEG.RAW
report439033neg.xlsx
Blanc_POS_7.RAW
MS2pos.xlsx
N265_Kynurenic_acid_fiaMSn_neg.RAW
a_metid_urine_cea_metabolite profiling_mass spectrometry-1.txt
422_a-Ketoglutaric_acid_NEG.RAW
1022_alpha-Hydroxyhippuric_acid_NEG.RAW
N315_mono-Methyl-adipate_neg.RAW
s_Annotation.txt
HU_neg_035.RAW
a_metid_urine_cea_metabolite profiling_mass spectrometry-2.txt
N24_Glutamine_fia_neg.RAW
HU_pos_162.RAW
a_439020neg_LCMS_metid_urine.txt
Blanc01_pos.RAW
1134_-Butyryl_carnitine__FIA_POS.RAW
884_Caffeine_POS.RAW
QC1_005_pos.RAW
HU_pos_060.RAW
HU_neg_195.RAW
1110_Stachydrine_FIA_POS.RAW
N23_Lysine_fia_pos.RAW
HU_pos_204_090524190940.RAW
1131_trans-3-Hydroxy_cotinine_FIA_POS.RAW
HU_pos_188_090524115209.RAW
HU_neg_135.RAW
m_metid_urine_cea_metabolite profiling_mass spectrometry_v2_maf.tsv
1118_Octanoylcarnitine_FIA_POS.RAW
N275_Xanthosine_fiaMSn_pos.RAW
HU_pos_145.RAW
HU_neg_081.RAW
1122_a_Phenylacetyl-L-glutamine_FIA_POS.RAW
a_439020pos_LCMS_metid_urine.txt
1007_2,2-Dimethylglutaric_acid_NEG.RAW
N24_Glutamine_fia_pos.RAW
HU_pos_214.RAW
HU_pos_001.RAW
1014_1,7-Dimethyluric_acid_POS.RAW
N315_mono-Methyl-adipate_pos.RAW
HU_neg_038.RAW
439033-4_NEG.RAW
HU_neg_046.RAW
N169_Tryptamine_fia_pos.RAW
N14_Citric_acid_fia_neg.RAW
N83_spermidine_fia_pos.RAW
1111_N-ISOVALEROYLGLYCINE__FIA_POS.RAW
HU_pos_086.RAW
1137_3-Methylcrotonyl_glycine_FIA_POS.RAW
HU_pos_140.RAW
1024_1,3-Dimethyluric_acid_NEG.RAW
HU_neg_114.RAW
m_MS2pos_FIAMS2_metid_urine_v2_maf.tsv
N58_Pantothenic_acid_fia_neg-2.RAW
HU_neg_222.RAW
N117_Hippuric_acid_fia_neg.RAW
m_439033pos_LCMS_metid_urine_v2_maf.tsv
N265_Kynurenic_acid_pos.RAW
HU_neg_025.RAW
1010_3-Methyladipic_acid_NEG.RAW
HU_pos_189_090524121159.RAW
N239_5-Hydroxyindoleacetic_acid_neg.RAW
MS2neg.xlsx
997_Creatinine_POS.RAW
1121_N-Acetyl-L-carnosine_FIA_POS.RAW
HU_pos_007.RAW
439033-4_POS.RAW
1052_Cinnamoylglycine_FIA_NEG.RAW
439033-5_NEG.RAW
HU_pos_192_090524131131.RAW
Blanc29_pos.RAW
N230_p-Hydroxyphenylacetic_acid_fiaMSn_neg.RAW
N239_5-Hydroxyindoleacetic_acid_pos.RAW
HU_pos_183.RAW
report439020neg.xlsx
HU_neg_053.RAW
N229_4-Hydroxymandelic_acid_neg.RAW
973_Acetaminophen_glucuronide_NEG.RAW
Blanc_NEG_2.RAW
a_metid_urine_cea_metabolite profiling_mass spectrometry-3.txt
HU_pos_193_090524133124.RAW
996_Pimelic_acid_NEG.RAW
HU_neg_117.RAW
N14_Citric_acid_fia_pos.RAW
HU_neg_029.RAW
439033-6_POS.RAW
1109_Gly-Pro_FIA_POS.RAW
QC1_011_neg.RAW
1044_N2-Methylguanosine_POS.RAW
HU_pos_116.RAW
1044_N2-Methylguanosine_NEG.RAW
439033-2_NEG.RAW
HU_neg_145.RAW
1024_1,3-Dimethyluric_acid_POS.RAW
439033-3_NEG.RAW
1136_N-Tiglylglycine_FIA_POS.RAW
N117_Hippuric_acid_fia_pos.RAW
HU_neg_024.RAW
N27_L-Phenylalanine_fia_pos.RAW
439033-1_POS.RAW
Blanc07_neg.RAW
Blanc_NEG_9.RAW
1050_L-Threo-3-Phenylserine__FIA_POS.RAW
HU_pos_081.RAW
N92_Carnitine_fia_pos.RAW
a_metid_urine_cea_metabolite profiling_mass spectrometry_maf.csv
HU_neg_040.RAW
1137_3-Methylcrotonyl_glycine_FIA_NEG.RAW
Blanc_POS_1.RAW
439033-2_POS.RAW
1121_N-Acetyl-L-carnosine_FIA_NEG.RAW
HU_pos_022.RAW
HU_neg_031.RAW
a_439033neg_LCMS_metid_urine.txt
a_439033pos_LCMS_metid_urine.txt
a_annotation.txt
HU_neg_106.RAW
m_annotation_v2_maf.tsv
HU_pos_205_090524192931.RAW
HU_neg_026.RAW
N34_Leucine_fia_pos-2.RAW
a_MS2neg_FIAMS2_metid_urine.txt
report439033pos.xlsx
1057_N4-Acetylcytidine_FIA_POS.RAW
439033-3_POS.RAW
HU_neg_011.RAW
N229_p-Hydroxymandelic_acid_fiaMSn_pos.RAW
1052_Cinnamoylglycine_FIA_POS.RAW
N27_L-Phenylalanine_fia_neg.RAW
N388_3-4-Dihydroxyphenylacetic_acid_neg.RAW
m_439033neg_LCMS_metid_urine_v2_maf.tsv
audit
N12_Fumaric_acid_fia_neg.RAW
a_metid_urine_cea_metabolite profiling_mass spectrometry.txt
1031_3-Hydroxyphenyl_acetate_NEG.RAW
HU_pos_040.RAW
HU_neg_033.RAW
1056_Decanoylcarnitine_FIA_POS.RAW

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