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MTBLS404:  Analysis of the human adult urinary metabolome variations with age, body mass index and gender by implementing a comprehensive workflow for univariate and OPLS statistical analyses. ('Sacurine' data set)

 Authors: Etienne Thevenot , Christophe Junot

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  Submitted: 14-Nov-2016 , Release date: 20-Jan-2017 , Update date: 26-Jun-2017

 Submitted by:  Etienne Thevenot  |   Study status: Public

Study Description

Urine metabolomics is widely used for biomarker research in the fields of medicine and toxicology. As a consequence, characterization of the variations of the urine metabolome under basal conditions becomes critical in order to avoid confounding effects in cohort studies. Such physiological information is however very scarce in the literature and in metabolomics databases so far. Here we studied the influence of age, body mass index (BMI), and gender on metabolite concentrations in a large cohort of 183 adults by using liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS). We implemented a comprehensive statistical workflow for univariate hypothesis testing and modeling by orthogonal partial least-squares (OPLS).
This repository contains the data set from the negative ionization mode: 2 batches, 234 files (24 blanks + 26 QCs + 184 samples) in the Thermo .RAW (6.8 Go) and .mzML (18 Go) formats. The comprehensive analysis of this data set is publicly available on the Workflow4metabolomics.org e-infrastructure with two reference histories: 'W4M00002_Sacurine-comprehensive' corresponds to the preprocessing of the .mzML files, followed by signal drift and batch effect correction, normalization, filtering, statistics, and annotation of the peak table; 'W4M00001_Sacurine- statistics' starts with the peak table restricted to the 113 identified metabolites (see Roux et al. [1] for a full description and information about the annotation), and contains the statistical analysis (as described in associated publication except that the publication also describes the positive ionization mode). The intensities of the table provided in the m_sacurine.txt ISA file correspond to the peak table restricted to the 113 identified metabolites (i.e. are identical to the input of the 'W4M00001_Sacurine-statistics' history). Note that in both histories, the HU_096 sample is filtered out during the Hotelling/Quantile/MissingValue quality control sample filter, leading to 183 samples for the subsequent statistical analyzes. Notes: The 'sampling' field indicates the 9 successive weeks during which samples were collected. The 'subset' field indicates a subset of 36 files (6 blanks + 10 QCs + 20 samples) which still contain significant physiological variations (and can be used as e.g. demo or teaching material).
Acknowledgements: The authors are grateful to Philippe Rocca-Serra for his help in preparing the ISA files.

Ref:
[1] Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C. 2012. Annotation of the Human Adult Urinary Metabolome and Metabolite Identification Using Ultra High Performance Liquid Chromatography Coupled to a Linear Quadrupole Ion Trap-Orbitrap Mass Spectrometer. Anal Chem. Aug 7;84(15):6429-37. doi: 10.1021/ac300829f.

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  Organism(s)

Homo sapiens

  Study Design Description

NCIT:Cohort Study

  Experimental Factors

age

body mass index

gender

Protocol Description
sample collection Urine samples were collected from a cohort of 189 human adults during their routine examination as employees working at the CEA reseach center of Saclay. Sample collection was performed with informed consent of the subjects, in accordance with the 1964 Helsinki declaration and its later amendments. Five volunteers with high BMI values (from 32.9 to 41.3 kg/m2) were not included since these values were considered extreme (as confirmed by significant p-values with the Grubbs outlier test) and representative of too few subjects to provide robust statistical information. An additional sample was further discarded after normalization due to outlier values in the negative ionization mode, leading to 183 individual samples under study.
sample preparation The experimental protocol has been described previously ('439020'study; [1]). Briefly, urine samples were centrifuged (1430g for 5 min) and then diluted in deionized water (dilution 1/5, 20 µl of urine in 80 µl of water) before analysis. Samples were randomly analyzed. A quality control sample consisting of a pool of urine samples analyzed in the course of this study was injected every 10 samples to check for the performance of the analytical system in terms of retention times, accurate mass measurements, and signal intensities.

Ref:
[1] Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C. 2012. Annotation of the Human Adult Urinary Metabolome and Metabolite Identification Using Ultra High Performance Liquid Chromatography Coupled to a Linear Quadrupole Ion Trap-Orbitrap Mass Spectrometer. Anal Chem. Aug 7;84(15):6429-37. doi: 10.1021/ac300829f.
chromatography An Accela liquid chromatographic system (Thermo Fisher Scientific, Villebon-sur-Yvette, France) was used. The ultrahigh performance liquid chromatographic (UHPLC) separation was performed on a Hypersil GOLD C18 1.9 µm, 2.1 mm x 150 mm column (Thermo Fisher Scientific, Villebon-sur-Yvette, France). The flow rate was 0.5 ml/min with mobile phases A (100% water) and B (100% acetonitrile), both containing 0.1% formic acid. The gradient consisted of an isocratic step of 2 min at 100% phase A, followed by a linear gradient from 0% to 100% of phase B for the next 11 min, before returning to 100% A in 0.5 min. The column was then allowed to equilibrate for 3.5 min.
mass spectrometry The liquid chromatographic system was coupled to an LTQ-Orbitrap Discovery (Thermo Fisher Scientific, Villebon-sur-Yvette, France) fitted with an electrospray (ESI) source. The mass resolution of the spectrometer was 30,000 (m/dm at 400 u) and he mass accuracy was within a 5 ppm range. In the negative ionization mode, samples were analyzed in two batches (ne1 and ne2). The ESI source was cleaned between ne1 and ne2. The same quality control (QC) sample for all batches (mix of urines from a subset of the cohort) was injected regularly throughout the run after every ten samples of interest.
preprocessing Peak detection, grouping, and retention time correction with the XCMS software resulted in two peak tables (one for each ionization mode). After metabolite identification, peak integration was performed with the Quan Browser module from the Xcalibur software (Thermo Fisher Scientific) after visual checking of the retention time limits, in order to refine signal quantitation and avoid any bias that may have occurred during the initial XCMS procedure. The few missing values in the pos and neg peak tables (less than 2%) were replaced by half the minimum of the non missing values (results without replacement of missing values were similar).
data analysis 1) Signal Drift Correction and Batch Effect Removal: Within each peak table, intensities were corrected for signal drift and batch effect by fitting a locally quadratic (loess) regression model to the QC values. The parameter controlling the smoothing was set to 1 to avoid overfitting. Once the peak tables were normalized, metabolites with a coefficient of variation (CV) of their QC values >30% (which was the case for 10% and 4% of the features of the pos and neg tables, respectively) were filtered out.
2) Normalization and Quality Control: Each urine profile was normalized to the osmolality of the sample. The two peak tables were subsequently log10 transformed. One sample with both an extreme intensity distribution quantile (p < 10-15) and an extreme Hotelling's T2 distance in the PCA score plot (p < 10-15) in the negative ionization mode, was discarded.
3) Univariate Statistical Analysis: Correlations with age and BMI covariates were assessed with the Spearman rank correlation test, and the Wilcoxon (Mann-Whitney) test was used for the comparison of gender distributions. The p-values were adjusted for multiple comparison by controlling the false discovery rate (proportion of false positives among the metabolites called significant) at a 5% threshold.
4) Multivariate Modeling: The ropls R package implements the PCA, PLS(-DA) and OPLS(-DA) approaches with the original, NIPALS-based, versions of the algorithms. It includes the R2 and Q2 quality metrics, the permutation diagnostics, the computation of the VIP values, the score and orthogonal distances to detect outliers, as well as many graphics (scores, loadings, predictions, diagnostics, outliers, etc.). The ropls package is available from the Bioconductor repository. The number of orthogonal components of the OPLS models for the age, BMI, and gender responses, as assessed by the Q2Y metrics, was 1, 1, and 3, respectively. The variables were standardized (i.e., mean-centered and unit-variance scaled) prior to model building as it resulted in the highest Q2Y (results with Pareto scaling were similar).
5) Correlation Networks and Hierarchical Clustering: The Spearman correlation coefficient (cor_spe) was used as the measure of similarity between metabolite profiles among individuals. Only edges corresponding to an absolute correlation >0.5 are shown. Hierarchical clustering of individuals and metabolites were performed using 1-cor_spe as the dissimilarity, and the Ward's linkage method.
6) Software: All computational modules (for data normalization, quality control, univariate testing and multivariate modeling) were written in R (version 3.0.2) and integrated into the Workflow4Metabolomics.org online resource for computational metabolomics.
Metabolite identification Annotation was performed by using our in-house ESI-mass spectra database, as well as the HMDB, KEGG, and METLIN public databases, and identities were confirmed with additional MS/MS experiments when required.
Regarding the provided MAF file, please note that:
1) retention times are in minutes with a dead time of the chromatographic system of 0.8 min
2) additional information regarding the other detected adducts and isotopes, and regarding the additional MS2 experiments can be found in the supporting information (including files 'ac300829f_si_003.xlsx', 'ac300829f_si_006.xlsx', 'ac300829f_si_010.xlsx', and 'ac300829f_si_008.xlsx') from Roux et al. [1].

Ref:
[1] Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C. 2012. Annotation of the Human Adult Urinary Metabolome and Metabolite Identification Using Ultra High Performance Liquid Chromatography Coupled to a Linear Quadrupole Ion Trap-Orbitrap Mass Spectrometer. Anal Chem. Aug 7;84(15):6429-37. doi: 10.1021/ac300829f.
Source Name Organism Organism part Material Type role chemical entity description gender age Unit bmi sampling Protocol REF Sample Name osmolality Unit sampleType
Blanc04 Homo sapiens urine blank negative control Blanc04 NA NA NA NA Blanc04 NA blank
Blanc05 Homo sapiens urine blank negative control Blanc05 NA NA NA NA Blanc05 NA blank
Blanc06 Homo sapiens urine blank negative control Blanc06 NA NA NA NA Blanc06 NA blank
Blanc07 Homo sapiens urine blank negative control Blanc07 NA NA NA NA Blanc07 NA blank
Blanc08 Homo sapiens urine blank negative control Blanc08 NA NA NA NA Blanc08 NA blank
Blanc09 Homo sapiens urine blank negative control Blanc09 NA NA NA NA Blanc09 NA blank
Blanc10 Homo sapiens urine blank negative control Blanc10 NA NA NA NA Blanc10 NA blank
Blanc11 Homo sapiens urine blank negative control Blanc11 NA NA NA NA Blanc11 NA blank
Blanc12 Homo sapiens urine blank negative control Blanc12 NA NA NA NA Blanc12 NA blank
Blanc13 Homo sapiens urine blank negative control Blanc13 NA NA NA NA Blanc13 NA blank
Blanc14 Homo sapiens urine blank negative control Blanc14 NA NA NA NA Blanc14 NA blank
Blanc15 Homo sapiens urine blank negative control Blanc15 NA NA NA NA Blanc15 NA blank
Blanc16 Homo sapiens urine blank negative control Blanc16 NA NA NA NA Blanc16 NA blank
HU_011 Homo sapiens urine biological material study subject HU_011 Male 29 year 19.75 HU_011 854 mOsm/kg sample
HU_014 Homo sapiens urine biological material study subject HU_014 Female 59 year 22.64 HU_014 437 mOsm/kg sample
HU_015 Homo sapiens urine biological material study subject HU_015 Male 42 year 22.72 HU_015 959 mOsm/kg sample
HU_017 Homo sapiens urine biological material study subject HU_neg_017 Male 41 year 23.03 1 sample collection HU_017 311 mOsm/kg sample
HU_018 Homo sapiens urine biological material study subject HU_neg_018 Male 34 year 20.96 1 sample collection HU_018 870 mOsm/kg sample
HU_019 Homo sapiens urine biological material study subject HU_019 Male 35 year 23.41 HU_019 712 mOsm/kg sample
HU_020 Homo sapiens urine biological material study subject HU_neg_020 Male 59 year 17.1 1 sample collection HU_020 482 mOsm/kg sample
HU_021 Homo sapiens urine biological material study subject HU_neg_021 Male 34 year 23.36 1 sample collection HU_021 638 mOsm/kg sample
HU_022 Homo sapiens urine biological material study subject HU_022 Female 51 year 28.23 HU_022 757 mOsm/kg sample
HU_023 Homo sapiens urine biological material study subject HU_023 Male 51 year 29.55 HU_023 529 mOsm/kg sample
HU_024 Homo sapiens urine biological material study subject HU_024 Male 57 year 29.86 HU_024 511 mOsm/kg sample
HU_025 Homo sapiens urine biological material study subject HU_025 Male 53 year 21.6 HU_025 870 mOsm/kg sample
HU_026 Homo sapiens urine biological material study subject HU_026 Female 34 year 23.46 HU_026 668 mOsm/kg sample
HU_027 Homo sapiens urine biological material study subject HU_neg_027 Male 37 year 24.82 1 sample collection HU_027 428 mOsm/kg sample
HU_028 Homo sapiens urine biological material study subject HU_neg_028 Female 41 year 23.92 2 sample collection HU_028 954 mOsm/kg sample
HU_029 Homo sapiens urine biological material study subject HU_029 Male 37 year 27.78 HU_029 927 mOsm/kg sample
HU_030 Homo sapiens urine biological material study subject HU_030 Male 49 year 25.88 HU_030 661 mOsm/kg sample
HU_031 Homo sapiens urine biological material study subject HU_031 Male 25 year 20.76 HU_031 782 mOsm/kg sample
HU_032 Homo sapiens urine biological material study subject HU_neg_032 Female 38 year 24.09 2 sample collection HU_032 392 mOsm/kg sample
HU_033 Homo sapiens urine biological material study subject HU_033 Female 44 year 18.36 HU_033 989 mOsm/kg sample
HU_034 Homo sapiens urine biological material study subject HU_neg_034 Male 52 year 23.37 2 sample collection HU_034 547 mOsm/kg sample
HU_035 Homo sapiens urine biological material study subject HU_035 Female 37 year 20.7 HU_035 868 mOsm/kg sample
HU_036 Homo sapiens urine biological material study subject HU_036 Male 47 year 29.51 HU_036 996 mOsm/kg sample
HU_037 Homo sapiens urine biological material study subject HU_neg_037 Male 35 year 25.62 2 sample collection HU_037 497 mOsm/kg sample
HU_038 Homo sapiens urine biological material study subject HU_038 Male 52 year 22.72 HU_038 180 mOsm/kg sample
HU_039 Homo sapiens urine biological material study subject HU_039 Male 45 year 24.9 HU_039 1108 mOsm/kg sample
HU_040 Homo sapiens urine biological material study subject HU_040 Male 24 year 26.54 HU_040 999 mOsm/kg sample
HU_041 Homo sapiens urine biological material study subject HU_neg_041 Male 28 year 23.67 2 sample collection HU_041 378 mOsm/kg sample
HU_042 Homo sapiens urine biological material study subject HU_042 Male 36 year 19.75 HU_042 1003 mOsm/kg sample
HU_043 Homo sapiens urine biological material study subject HU_neg_043 Male 42 year 29.04 2 sample collection HU_043 978 mOsm/kg sample
HU_044 Homo sapiens urine biological material study subject HU_neg_044 Female 57 year 25.46 2 sample collection HU_044 349 mOsm/kg sample
HU_045 Homo sapiens urine biological material study subject HU_045 Female 46 year 20.81 HU_045 340 mOsm/kg sample
HU_046 Homo sapiens urine biological material study subject HU_046 Male 35 year 24.84 HU_046 871 mOsm/kg sample
HU_047 Homo sapiens urine biological material study subject HU_neg_047 Female 43 year 25 3 sample collection HU_047 777 mOsm/kg sample
HU_048 Homo sapiens urine biological material study subject HU_neg_048 Female 39 year 19.49 3 sample collection HU_048 997 mOsm/kg sample
HU_049 Homo sapiens urine biological material study subject HU_neg_049 Male 50 year 27.85 3 sample collection HU_049 1001 mOsm/kg sample
HU_050 Homo sapiens urine biological material study subject HU_neg_050 Male 30 year 24.21 3 sample collection HU_050 925 mOsm/kg sample
HU_051 Homo sapiens urine biological material study subject HU_neg_051 Female 24 year 23.23 3 sample collection HU_051 253 mOsm/kg sample
HU_052 Homo sapiens urine biological material study subject HU_neg_052 Female 51 year 20.06 3 sample collection HU_052 639 mOsm/kg sample
HU_053 Homo sapiens urine biological material study subject HU_053 Male 49 year 25.88 HU_053 622 mOsm/kg sample
HU_054 Homo sapiens urine biological material study subject HU_054 Male 29 year 20.76 HU_054 976 mOsm/kg sample
HU_055 Homo sapiens urine biological material study subject HU_neg_055 Female 58 year 24.89 3 sample collection HU_055 598 mOsm/kg sample
HU_056 Homo sapiens urine biological material study subject HU_056 Male 41 year 21.15 HU_056 898 mOsm/kg sample
HU_057 Homo sapiens urine biological material study subject HU_057 Male 57 year 27.16 HU_057 913 mOsm/kg sample
HU_058 Homo sapiens urine biological material study subject HU_058 Male 45 year 26.7 HU_058 981 mOsm/kg sample
HU_060 Homo sapiens urine biological material study subject HU_neg_060 Female 55 year 28.72 3 sample collection HU_060 927 mOsm/kg sample
HU_061 Homo sapiens urine biological material study subject HU_neg_061 Female 44 year 25.35 3 sample collection HU_061 485 mOsm/kg sample
HU_062 Homo sapiens urine biological material study subject HU_062 Male 34 year 22.22 HU_062 989 mOsm/kg sample
HU_063 Homo sapiens urine biological material study subject HU_063 Female 35 year 21.01 HU_063 1064 mOsm/kg sample
HU_064 Homo sapiens urine biological material study subject HU_neg_064 Female 32 year 21.94 3 sample collection HU_064 214 mOsm/kg sample
HU_065 Homo sapiens urine biological material study subject HU_neg_065 Male 54 year 21.87 3 sample collection HU_065 1080 mOsm/kg sample
HU_066 Homo sapiens urine biological material study subject HU_neg_066 Female 25 year 22.53 3 sample collection HU_066 888 mOsm/kg sample
HU_067 Homo sapiens urine biological material study subject HU_067 Female 40 year 19.31 HU_067 670 mOsm/kg sample
HU_068 Homo sapiens urine biological material study subject HU_neg_068 Female 37 year 27.22 4 sample collection HU_068 852 mOsm/kg sample
HU_069 Homo sapiens urine biological material study subject HU_069 Male 39 year 24.38 HU_069 799 mOsm/kg sample
HU_070 Homo sapiens urine biological material study subject HU_070 Male 58 year 18.71 HU_070 812 mOsm/kg sample
HU_072 Homo sapiens urine biological material study subject HU_neg_072 Male 47 year 27.13 4 sample collection HU_072 916 mOsm/kg sample
HU_073 Homo sapiens urine biological material study subject HU_073 Male 35 year 25.38 HU_073 790 mOsm/kg sample
HU_074 Homo sapiens urine biological material study subject HU_074 Female 42 year 20.94 HU_074 820 mOsm/kg sample
HU_075 Homo sapiens urine biological material study subject HU_075 Male 38 year 21.05 HU_075 949 mOsm/kg sample
HU_076 Homo sapiens urine biological material study subject HU_076 Male 47 year 26.7 HU_076 412 mOsm/kg sample
HU_077 Homo sapiens urine biological material study subject HU_neg_077 Male 27 year 21.15 4 sample collection HU_077 972 mOsm/kg sample
HU_078 Homo sapiens urine biological material study subject HU_neg_078 Male 46 year 25.18 4 sample collection HU_078 780 mOsm/kg sample
HU_079 Homo sapiens urine biological material study subject HU_neg_079 Male 47 year 23.55 4 sample collection HU_079 506 mOsm/kg sample
HU_080 Homo sapiens urine biological material study subject HU_080 Female 21 year 19.72 HU_080 950 mOsm/kg sample
HU_081 Homo sapiens urine biological material study subject HU_081 Female 25 year 17.84 HU_081 868 mOsm/kg sample
HU_082 Homo sapiens urine biological material study subject HU_082 Male 49 year 23.15 HU_082 752 mOsm/kg sample
HU_083 Homo sapiens urine biological material study subject HU_neg_083 Male 50 year 29.76 4 sample collection HU_083 903 mOsm/kg sample
HU_084 Homo sapiens urine biological material study subject HU_084 Female 62 year 23.8 HU_084 585 mOsm/kg sample
HU_085 Homo sapiens urine biological material study subject HU_085 Male 23 year 22.86 HU_085 995 mOsm/kg sample
HU_086 Homo sapiens urine biological material study subject HU_neg_086 Male 33 year 23.51 4 sample collection HU_086 802 mOsm/kg sample
HU_087 Homo sapiens urine biological material study subject HU_087 Female 38 year 23.8 HU_087 668 mOsm/kg sample
HU_088 Homo sapiens urine biological material study subject HU_neg_088 Female 50 year 21.78 4 sample collection HU_088 683 mOsm/kg sample
HU_089 Homo sapiens urine biological material study subject HU_neg_089 Male 31 year 23.7 4 sample collection HU_089 472 mOsm/kg sample
HU_090 Homo sapiens urine biological material study subject HU_neg_090 Male 46 year 19.79 4 sample collection HU_090 787 mOsm/kg sample
HU_091 Homo sapiens urine biological material study subject HU_neg_091 Male 61 year 26.12 4 sample collection HU_091 944 mOsm/kg sample
HU_092 Homo sapiens urine biological material study subject HU_092 Male 40 year 21.83 HU_092 1055 mOsm/kg sample
HU_093 Homo sapiens urine biological material study subject HU_neg_093 Male 53 year 21.71 4 sample collection HU_093 265 mOsm/kg sample
HU_094 Homo sapiens urine biological material study subject HU_neg_094 Male 32 year 23.29 4 sample collection HU_094 556 mOsm/kg sample
HU_095 Homo sapiens urine biological material study subject HU_095 Male 27 year 27.33 HU_095 591 mOsm/kg sample
HU_096 Homo sapiens urine biological material study subject HU_096 Male 50 year 25.22 HU_096 886 mOsm/kg sample
HU_097 Homo sapiens urine biological material study subject HU_097 Male 50 year 26.78 HU_097 872 mOsm/kg sample
HU_098 Homo sapiens urine biological material study subject HU_098 Male 46 year 20.45 HU_098 792 mOsm/kg sample
HU_099 Homo sapiens urine biological material study subject HU_neg_099 Male 23 year 21.3 4 sample collection HU_099 923 mOsm/kg sample
HU_100 Homo sapiens urine biological material study subject HU_neg_100 Female 47 year 21.22 4 sample collection HU_100 831 mOsm/kg sample
HU_101 Homo sapiens urine biological material study subject HU_neg_101 Male 39 year 23.7 4 sample collection HU_101 326 mOsm/kg sample
HU_102 Homo sapiens urine biological material study subject HU_102 Female 59 year 24.03 HU_102 919 mOsm/kg sample
HU_103 Homo sapiens urine biological material study subject HU_103 Male 49 year 26.79 HU_103 859 mOsm/kg sample
HU_105 Homo sapiens urine biological material study subject HU_neg_105 Male 47 year 22.96 4 sample collection HU_105 607 mOsm/kg sample
HU_106 Homo sapiens urine biological material study subject HU_106 Male 42 year 27.34 HU_106 792 mOsm/kg sample
HU_107 Homo sapiens urine biological material study subject HU_neg_107 Male 46 year 24.22 4 sample collection HU_107 772 mOsm/kg sample
HU_108 Homo sapiens urine biological material study subject HU_neg_108 Male 25 year 23.81 4 sample collection HU_108 110 mOsm/kg sample
HU_109 Homo sapiens urine biological material study subject HU_neg_109 Male 32 year 22.68 4 sample collection HU_109 198 mOsm/kg sample
HU_110 Homo sapiens urine biological material study subject HU_neg_110 Female 50 year 20.9 4 sample collection HU_110 419 mOsm/kg sample
HU_112 Homo sapiens urine biological material study subject HU_112 Male 55 year 25.36 HU_112 962 mOsm/kg sample
HU_113 Homo sapiens urine biological material study subject HU_113 Male 44 year 23.05 HU_113 925 mOsm/kg sample
HU_114 Homo sapiens urine biological material study subject HU_114 Male 58 year 29.38 HU_114 667 mOsm/kg sample
HU_115 Homo sapiens urine biological material study subject HU_115 Female 46 year 27.24 HU_115 878 mOsm/kg sample
HU_116 Homo sapiens urine biological material study subject HU_neg_116 Female 28 year 20.96 5 sample collection HU_116 369 mOsm/kg sample
HU_117 Homo sapiens urine biological material study subject HU_117 Male 24 year 22.86 HU_117 715 mOsm/kg sample
HU_118 Homo sapiens urine biological material study subject HU_neg_118 Female 30 year 21.64 5 sample collection HU_118 293 mOsm/kg sample
HU_119 Homo sapiens urine biological material study subject HU_119 Female 50 year 24.44 HU_119 879 mOsm/kg sample
HU_120 Homo sapiens urine biological material study subject HU_120 Female 32 year 23.88 HU_120 696 mOsm/kg sample
HU_121 Homo sapiens urine biological material study subject HU_121 Male 26 year 20.57 HU_121 270 mOsm/kg sample
HU_122 Homo sapiens urine biological material study subject HU_122 Male 48 year 23.03 HU_122 989 mOsm/kg sample
HU_123 Homo sapiens urine biological material study subject HU_neg_123 Male 49 year 24.39 5 sample collection HU_123 808 mOsm/kg sample
HU_124 Homo sapiens urine biological material study subject HU_124 Male 34 year 22.22 HU_124 886 mOsm/kg sample
HU_125 Homo sapiens urine biological material study subject HU_neg_125 Male 58 year 25.47 5 sample collection HU_125 533 mOsm/kg sample
HU_126 Homo sapiens urine biological material study subject HU_neg_126 Male 45 year 24.7 5 sample collection HU_126 729 mOsm/kg sample
HU_127 Homo sapiens urine biological material study subject HU_neg_127 Male 45 year 25.62 5 sample collection HU_127 819 mOsm/kg sample
HU_129 Homo sapiens urine biological material study subject HU_129 Male 47 year 29.32 HU_129 593 mOsm/kg sample
HU_130 Homo sapiens urine biological material study subject HU_neg_130 Male 33 year 26.06 5 sample collection HU_130 1050 mOsm/kg sample
HU_131 Homo sapiens urine biological material study subject HU_neg_131 Male 42 year 23.12 5 sample collection HU_131 805 mOsm/kg sample
HU_132 Homo sapiens urine biological material study subject HU_neg_132 Female 38 year 26.67 5 sample collection HU_132 792 mOsm/kg sample
HU_133 Homo sapiens urine biological material study subject HU_neg_133 Male 53 year 25.43 5 sample collection HU_133 729 mOsm/kg sample
HU_134 Homo sapiens urine biological material study subject HU_neg_134 Male 48 year 22.89 6 sample collection HU_134 970 mOsm/kg sample
HU_135 Homo sapiens urine biological material study subject HU_135 Male 31 year 24.93 HU_135 1149 mOsm/kg sample
HU_136 Homo sapiens urine biological material study subject HU_136 Female 52 year 20.81 HU_136 247 mOsm/kg sample
HU_137 Homo sapiens urine biological material study subject HU_137 Male 28 year 22.22 HU_137 1083 mOsm/kg sample
HU_138 Homo sapiens urine biological material study subject HU_neg_138 Male 42 year 21.88 6 sample collection HU_138 975 mOsm/kg sample
HU_139 Homo sapiens urine biological material study subject HU_139 Male 47 year 23.03 HU_139 895 mOsm/kg sample
HU_140 Homo sapiens urine biological material study subject HU_140 Male 49 year 26.59 HU_140 321 mOsm/kg sample
HU_142 Homo sapiens urine biological material study subject HU_142 Male 25 year 20.98 HU_142 973 mOsm/kg sample
HU_143 Homo sapiens urine biological material study subject HU_143 Female 52 year 23.15 HU_143 370 mOsm/kg sample
HU_144 Homo sapiens urine biological material study subject HU_neg_144 Male 38 year 29.54 6 sample collection HU_144 878 mOsm/kg sample
HU_145 Homo sapiens urine biological material study subject HU_145 Male 27 year 29.09 HU_145 946 mOsm/kg sample
HU_146 Homo sapiens urine biological material study subject HU_146 Male 42 year 24.21 HU_146 784 mOsm/kg sample
HU_147 Homo sapiens urine biological material study subject HU_147 Male 60 year 31.74 HU_147 839 mOsm/kg sample
HU_148 Homo sapiens urine biological material study subject HU_neg_148 Female 55 year 30.48 7 sample collection HU_148 792 mOsm/kg sample
HU_149 Homo sapiens urine biological material study subject HU_neg_149 Female 35 year 19.49 7 sample collection HU_149 884 mOsm/kg sample
HU_150 Homo sapiens urine biological material study subject HU_neg_150 Female 49 year 27.24 7 sample collection HU_150 292 mOsm/kg sample
HU_152 Homo sapiens urine biological material study subject HU_neg_152 Female 26 year 17.58 7 sample collection HU_152 904 mOsm/kg sample
HU_154 Homo sapiens urine biological material study subject HU_neg_154 Female 35 year 27.71 7 sample collection HU_154 373 mOsm/kg sample
HU_155 Homo sapiens urine biological material study subject HU_155 Female 48 year 20.45 HU_155 427 mOsm/kg sample
HU_156 Homo sapiens urine biological material study subject HU_neg_156 Female 36 year 16.85 7 sample collection HU_156 371 mOsm/kg sample
HU_157 Homo sapiens urine biological material study subject HU_neg_157 Female 43 year 21.95 7 sample collection HU_157 504 mOsm/kg sample
HU_158 Homo sapiens urine biological material study subject HU_neg_158 Female 50 year 25.48 7 sample collection HU_158 426 mOsm/kg sample
HU_159 Homo sapiens urine biological material study subject HU_159 Female 37 year 21.72 HU_159 475 mOsm/kg sample
HU_160 Homo sapiens urine biological material study subject HU_160 Female 31 year 24.17 HU_160 737 mOsm/kg sample
HU_162 Homo sapiens urine biological material study subject HU_162 Female 50 year 29.03 HU_162 754 mOsm/kg sample
HU_163 Homo sapiens urine biological material study subject HU_neg_163 Female 49 year 23.15 7 sample collection HU_163 887 mOsm/kg sample
HU_164 Homo sapiens urine biological material study subject HU_164 Female 45 year 25.63 HU_164 414 mOsm/kg sample
HU_166 Homo sapiens urine biological material study subject HU_166 Female 40 year 19.72 HU_166 859 mOsm/kg sample
HU_167 Homo sapiens urine biological material study subject HU_167 Female 55 year 20.57 HU_167 338 mOsm/kg sample
HU_168 Homo sapiens urine biological material study subject HU_168 Female 37 year 20.76 HU_168 294 mOsm/kg sample
HU_169 Homo sapiens urine biological material study subject HU_169 Female 53 year 19.14 HU_169 285 mOsm/kg sample
HU_170 Homo sapiens urine biological material study subject HU_neg_170 Female 50 year 24.61 7 sample collection HU_170 802 mOsm/kg sample
HU_171 Homo sapiens urine biological material study subject HU_neg_171 Female 29 year 21.37 7 sample collection HU_171 235 mOsm/kg sample
HU_172 Homo sapiens urine biological material study subject HU_neg_172 Female 55 year 21.36 7 sample collection HU_172 729 mOsm/kg sample
HU_173 Homo sapiens urine biological material study subject HU_neg_173 Female 55 year 20.28 7 sample collection HU_173 182 mOsm/kg sample
HU_174 Homo sapiens urine biological material study subject HU_neg_174 Female 42 year 31.64 7 sample collection HU_174 632 mOsm/kg sample
HU_175 Homo sapiens urine biological material study subject HU_neg_175 Female 35 year 21.26 7 sample collection HU_175 948 mOsm/kg sample
HU_177 Homo sapiens urine biological material study subject HU_177 Female 59 year 28.58 HU_177 763 mOsm/kg sample
HU_179 Homo sapiens urine biological material study subject HU_neg_179 Female 33 year 26.57 7 sample collection HU_179 958 mOsm/kg sample
HU_180 Homo sapiens urine biological material study subject HU_neg_180 Female 53 year 23.74 7 sample collection HU_180 771 mOsm/kg sample
HU_181 Homo sapiens urine biological material study subject HU_neg_181 Female 49 year 22.46 7 sample collection HU_181 203 mOsm/kg sample
HU_182 Homo sapiens urine biological material study subject HU_neg_182 Female 43 year 23.74 7 sample collection HU_182 336 mOsm/kg sample
HU_183 Homo sapiens urine biological material study subject HU_183 Female 46 year 19.13 HU_183 626 mOsm/kg sample
HU_184 Homo sapiens urine biological material study subject HU_neg_184 Female 37 year 25.33 7 sample collection HU_184 738 mOsm/kg sample
HU_185 Homo sapiens urine biological material study subject HU_neg_185 Female 42 year 21.09 7 sample collection HU_185 272 mOsm/kg sample
HU_186 Homo sapiens urine biological material study subject HU_neg_186 Female 44 year 22.1 7 sample collection HU_186 207 mOsm/kg sample
HU_187 Homo sapiens urine biological material study subject HU_187 Female 21 year 19.95 HU_187 121 mOsm/kg sample
HU_188 Homo sapiens urine biological material study subject HU_188 Female 22 year 24.22 HU_188 261 mOsm/kg sample
HU_189 Homo sapiens urine biological material study subject HU_neg_189 Female 39 year 19.43 8 sample collection HU_189 870 mOsm/kg sample
HU_190 Homo sapiens urine biological material study subject HU_190 Male 28 year 25.93 HU_190 962 mOsm/kg sample
HU_191 Homo sapiens urine biological material study subject HU_191 Male 36 year 26.12 HU_191 708 mOsm/kg sample
HU_192 Homo sapiens urine biological material study subject HU_neg_192 Male 31 year 24.22 8 sample collection HU_192 1184 mOsm/kg sample
HU_193 Homo sapiens urine biological material study subject HU_193 Female 35 year 21.78 HU_193 875 mOsm/kg sample
HU_194 Homo sapiens urine biological material study subject HU_194 Female 40 year 28.04 HU_194 884 mOsm/kg sample
HU_195 Homo sapiens urine biological material study subject HU_195 Female 26 year 18.42 HU_195 310 mOsm/kg sample
HU_196 Homo sapiens urine biological material study subject HU_neg_196 Female 27 year 21.1 8 sample collection HU_196 986 mOsm/kg sample
HU_197 Homo sapiens urine biological material study subject HU_197 Male 26 year 20.72 HU_197 1112 mOsm/kg sample
HU_198 Homo sapiens urine biological material study subject HU_198 Male 35 year 22.98 HU_198 1073 mOsm/kg sample
HU_199 Homo sapiens urine biological material study subject HU_199 Male 33 year 21.04 HU_199 1008 mOsm/kg sample
HU_200 Homo sapiens urine biological material study subject HU_neg_200 Male 46 year 23.89 8 sample collection HU_200 864 mOsm/kg sample
HU_201 Homo sapiens urine biological material study subject HU_neg_201 Male 34 year 20.24 9 sample collection HU_201 864 mOsm/kg sample
HU_202 Homo sapiens urine biological material study subject HU_neg_202 Male 42 year 28.06 9 sample collection HU_202 948 mOsm/kg sample
HU_203 Homo sapiens urine biological material study subject HU_203 Female 25 year 19.95 HU_203 643 mOsm/kg sample
HU_204 Homo sapiens urine biological material study subject HU_neg_204 Male 31 year 29.06 9 sample collection HU_204 1033 mOsm/kg sample
HU_205 Homo sapiens urine biological material study subject HU_205 Male 33 year 28.37 HU_205 1017 mOsm/kg sample
HU_206 Homo sapiens urine biological material study subject HU_206 Female 45 year 22.15 HU_206 833 mOsm/kg sample
HU_207 Homo sapiens urine biological material study subject HU_neg_207 Female 33 year 19.47 9 sample collection HU_207 430 mOsm/kg sample
HU_208 Homo sapiens urine biological material study subject HU_neg_208 Female 27 year 18.61 9 sample collection HU_208 205 mOsm/kg sample
HU_209 Homo sapiens urine biological material study subject HU_neg_209 Female 17.5 year 21.48 9 sample collection HU_209 770 mOsm/kg sample
QC1_001 Homo sapiens urine pool positive control QC1_001 NA NA NA NA QC1_001 NA pool
QC1_002 Homo sapiens urine pool positive control QC1_002 NA NA NA NA QC1_002 NA pool
QC1_003 Homo sapiens urine pool positive control QC1_003 NA NA NA NA QC1_003 NA pool
QC1_004 Homo sapiens urine pool positive control QC1_004 NA NA NA NA QC1_004 NA pool
QC1_005 Homo sapiens urine pool positive control QC1_005 NA NA NA NA QC1_005 NA pool
QC1_006 Homo sapiens urine pool positive control QC1_006 NA NA NA NA QC1_006 NA pool
QC1_007 Homo sapiens urine pool positive control QC1_007 NA NA NA NA QC1_007 NA pool
QC1_008 Homo sapiens urine pool positive control QC1_008 NA NA NA NA QC1_008 NA pool
QC1_009 Homo sapiens urine pool positive control QC1_009 NA NA NA NA QC1_009 NA pool
QC1_010 Homo sapiens urine pool positive control QC1_010 NA NA NA NA QC1_010 NA pool
QC1_011 Homo sapiens urine pool positive control QC1_011 NA NA NA NA QC1_011 NA pool
QC1_012 Homo sapiens urine pool positive control QC1_012 NA NA NA NA QC1_012 NA pool
QC1_013 Homo sapiens urine pool positive control QC1_013 NA NA NA NA QC1_013 NA pool
QC1_014 Homo sapiens urine pool positive control QC1_014 NA NA NA NA QC1_014 NA pool
Validations marked with (*) are specially approved 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 Sample Collection protocol 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

Assay 

Assay file name: a_sacurine.txt
Measurement: metabolite profiling
Technology: mass spectrometry
Platform: LTQ-Orbitrap

Data

Sample Name Protocol REF Extract Name Labeled Extract Name Protocol REF chromatography instrument chromatography column solvent A solvent B Protocol REF acquisition mode mass spectrometry instrument batch injection order subset sampling MS Assay Name Raw Spectral Data File Protocol REF software Normalization Name Data Transformation Name Metabolite Assignment File
Blanc04 sample preparation Blanc04 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 16 1 NA Blanc04 Blanc04.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc04 sample preparation Blanc04_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 16 0 NA Blanc04_b2 Blanc04_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc05 sample preparation Blanc05 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 29 0 NA Blanc05 Blanc05.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc05 sample preparation Blanc05_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 29 0 NA Blanc05_b2 Blanc05_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc06 sample preparation Blanc06 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 42 1 NA Blanc06 Blanc06.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc06 sample preparation Blanc06_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 42 0 NA Blanc06_b2 Blanc06_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc07 sample preparation Blanc07 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 55 0 NA Blanc07 Blanc07.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc07 sample preparation Blanc07_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 55 0 NA Blanc07_b2 Blanc07_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc08 sample preparation Blanc08 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 68 0 NA Blanc08 Blanc08.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc08 sample preparation Blanc08_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 68 0 NA Blanc08_b2 Blanc08_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc09 sample preparation Blanc09 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 81 1 NA Blanc09 Blanc09.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc09 sample preparation Blanc09_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 81 0 NA Blanc09_b2 Blanc09_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc10 sample preparation Blanc10 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 94 0 NA Blanc10 Blanc10.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc10 sample preparation Blanc10_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 94 0 NA Blanc10_b2 Blanc10_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc11 sample preparation Blanc11 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 107 0 NA Blanc11 Blanc11.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc11 sample preparation Blanc11_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 107 0 NA Blanc11_b2 Blanc11_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc12 sample preparation Blanc12 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 120 1 NA Blanc12 Blanc12.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc12 sample preparation Blanc12_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 120 0 NA Blanc12_b2 Blanc12_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc13 sample preparation Blanc13 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 133 0 NA Blanc13 Blanc13.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc13 sample preparation Blanc13_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 133 0 NA Blanc13_b2 Blanc13_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc14 sample preparation Blanc14 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 146 0 NA Blanc14 Blanc14.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc14 sample preparation Blanc14_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 146 0 NA Blanc14_b2 Blanc14_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc15 sample preparation Blanc15 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 159 1 NA Blanc15 Blanc15.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
Blanc16 sample preparation Blanc16 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 173 0 NA Blanc16 Blanc16.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_011 sample preparation HU_neg_011_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 44 0 1 HU_neg_011_b2 HU_neg_011_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_014 sample preparation HU_neg_014_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 57 0 1 HU_neg_014_b2 HU_neg_014_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_015 sample preparation HU_neg_015_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 96 0 1 HU_neg_015_b2 HU_neg_015_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_017 sample preparation HU_neg_017 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 17 1 1 HU_neg_017 HU_neg_017.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_018 sample preparation HU_neg_018 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 18 0 1 HU_neg_018 HU_neg_018.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_019 sample preparation HU_neg_019_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 86 0 1 HU_neg_019_b2 HU_neg_019_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_020 sample preparation HU_neg_020 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 19 0 1 HU_neg_020 HU_neg_020.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_021 sample preparation HU_neg_021 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 20 0 1 HU_neg_021 HU_neg_021.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_022 sample preparation HU_neg_022_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 17 0 1 HU_neg_022_b2 HU_neg_022_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_023 sample preparation HU_neg_023_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 137 0 1 HU_neg_023_b2 HU_neg_023_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_024 sample preparation HU_neg_024_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 109 0 1 HU_neg_024_b2 HU_neg_024_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_025 sample preparation HU_neg_025_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 123 0 1 HU_neg_025_b2 HU_neg_025_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_026 sample preparation HU_neg_026_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 78 0 1 HU_neg_026_b2 HU_neg_026_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_027 sample preparation HU_neg_027 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 22 0 1 HU_neg_027 HU_neg_027.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_028 sample preparation HU_neg_028 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 23 1 2 HU_neg_028 HU_neg_028.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_029 sample preparation HU_neg_029_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 149 0 2 HU_neg_029_b2 HU_neg_029_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_030 sample preparation HU_neg_030_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 48 0 2 HU_neg_030_b2 HU_neg_030_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_031 sample preparation HU_neg_031_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 26 0 2 HU_neg_031_b2 HU_neg_031_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_032 sample preparation HU_neg_032 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 25 0 2 HU_neg_032 HU_neg_032.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_033 sample preparation HU_neg_033_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 60 0 2 HU_neg_033_b2 HU_neg_033_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_034 sample preparation HU_neg_034 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 26 1 2 HU_neg_034 HU_neg_034.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_035 sample preparation HU_neg_035_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 114 0 2 HU_neg_035_b2 HU_neg_035_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_036 sample preparation HU_neg_036_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 128 0 2 HU_neg_036_b2 HU_neg_036_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_037 sample preparation HU_neg_037 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 32 0 2 HU_neg_037 HU_neg_037.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_038 sample preparation HU_neg_038_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 77 0 2 HU_neg_038_b2 HU_neg_038_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_039 sample preparation HU_neg_039_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 30 0 2 HU_neg_039_b2 HU_neg_039_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_040 sample preparation HU_neg_040_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 90 0 2 HU_neg_040_b2 HU_neg_040_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_041 sample preparation HU_neg_041 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 34 0 2 HU_neg_041 HU_neg_041.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_042 sample preparation HU_neg_042_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 103 0 2 HU_neg_042_b2 HU_neg_042_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_043 sample preparation HU_neg_043 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 36 0 2 HU_neg_043 HU_neg_043.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_044 sample preparation HU_neg_044 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 37 0 2 HU_neg_044 HU_neg_044.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_045 sample preparation HU_neg_045_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 148 0 3 HU_neg_045_b2 HU_neg_045_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_046 sample preparation HU_neg_046_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 91 0 3 HU_neg_046_b2 HU_neg_046_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_047 sample preparation HU_neg_047 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 38 0 3 HU_neg_047 HU_neg_047.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_048 sample preparation HU_neg_048 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 39 0 3 HU_neg_048 HU_neg_048.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_049 sample preparation HU_neg_049 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 43 0 3 HU_neg_049 HU_neg_049.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_050 sample preparation HU_neg_050 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 44 0 3 HU_neg_050 HU_neg_050.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_051 sample preparation HU_neg_051 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 45 1 3 HU_neg_051 HU_neg_051.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_052 sample preparation HU_neg_052 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 46 0 3 HU_neg_052 HU_neg_052.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_053 sample preparation HU_neg_053_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 97 0 3 HU_neg_053_b2 HU_neg_053_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_054 sample preparation HU_neg_054_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 129 0 3 HU_neg_054_b2 HU_neg_054_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_055 sample preparation HU_neg_055 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 48 0 3 HU_neg_055 HU_neg_055.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_056 sample preparation HU_neg_056_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 70 0 3 HU_neg_056_b2 HU_neg_056_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_057 sample preparation HU_neg_057_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 113 0 3 HU_neg_057_b2 HU_neg_057_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_058 sample preparation HU_neg_058_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 25 0 3 HU_neg_058_b2 HU_neg_058_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_060 sample preparation HU_neg_060 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 51 1 3 HU_neg_060 HU_neg_060.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_061 sample preparation HU_neg_061 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 52 0 3 HU_neg_061 HU_neg_061.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_062 sample preparation HU_neg_062_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 39 0 3 HU_neg_062_b2 HU_neg_062_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_063 sample preparation HU_neg_063_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 43 0 3 HU_neg_063_b2 HU_neg_063_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_064 sample preparation HU_neg_064 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 57 0 3 HU_neg_064 HU_neg_064.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_065 sample preparation HU_neg_065 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 58 0 3 HU_neg_065 HU_neg_065.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_066 sample preparation HU_neg_066 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 59 0 3 HU_neg_066 HU_neg_066.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_067 sample preparation HU_neg_067_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 61 0 3 HU_neg_067_b2 HU_neg_067_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_068 sample preparation HU_neg_068 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 60 0 4 HU_neg_068 HU_neg_068.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_069 sample preparation HU_neg_069_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 150 0 4 HU_neg_069_b2 HU_neg_069_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_070 sample preparation HU_neg_070_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 76 0 4 HU_neg_070_b2 HU_neg_070_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_072 sample preparation HU_neg_072 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 62 0 4 HU_neg_072 HU_neg_072.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_073 sample preparation HU_neg_073_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 87 0 4 HU_neg_073_b2 HU_neg_073_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_074 sample preparation HU_neg_074_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 45 0 4 HU_neg_074_b2 HU_neg_074_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_075 sample preparation HU_neg_075_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 104 0 4 HU_neg_075_b2 HU_neg_075_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_076 sample preparation HU_neg_076_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 18 0 4 HU_neg_076_b2 HU_neg_076_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_077 sample preparation HU_neg_077 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 64 0 4 HU_neg_077 HU_neg_077.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_078 sample preparation HU_neg_078 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 65 1 4 HU_neg_078 HU_neg_078.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_079 sample preparation HU_neg_079 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 69 0 4 HU_neg_079 HU_neg_079.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_080 sample preparation HU_neg_080_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 124 0 4 HU_neg_080_b2 HU_neg_080_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_081 sample preparation HU_neg_081_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 56 0 4 HU_neg_081_b2 HU_neg_081_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_082 sample preparation HU_neg_082_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 110 0 4 HU_neg_082_b2 HU_neg_082_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_083 sample preparation HU_neg_083 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 70 0 4 HU_neg_083 HU_neg_083.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_084 sample preparation HU_neg_084_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 141 0 4 HU_neg_084_b2 HU_neg_084_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_085 sample preparation HU_neg_085_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 130 0 4 HU_neg_085_b2 HU_neg_085_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_086 sample preparation HU_neg_086 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 72 0 4 HU_neg_086 HU_neg_086.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_087 sample preparation HU_neg_087_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 32 0 4 HU_neg_087_b2 HU_neg_087_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_088 sample preparation HU_neg_088 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 73 0 4 HU_neg_088 HU_neg_088.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_089 sample preparation HU_neg_089 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 74 0 4 HU_neg_089 HU_neg_089.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_090 sample preparation HU_neg_090 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 75 0 4 HU_neg_090 HU_neg_090.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_091 sample preparation HU_neg_091 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 76 1 4 HU_neg_091 HU_neg_091.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_092 sample preparation HU_neg_092_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 136 0 4 HU_neg_092_b2 HU_neg_092_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_093 sample preparation HU_neg_093 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 77 1 4 HU_neg_093 HU_neg_093.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_094 sample preparation HU_neg_094 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 78 0 4 HU_neg_094 HU_neg_094.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_095 sample preparation HU_neg_095_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 38 0 4 HU_neg_095_b2 HU_neg_095_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_096 sample preparation HU_neg_096_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 24 0 4 HU_neg_096_b2 HU_neg_096_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_097 sample preparation HU_neg_097_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 69 0 4 HU_neg_097_b2 HU_neg_097_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_098 sample preparation HU_neg_098_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 82 0 4 HU_neg_098_b2 HU_neg_098_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_099 sample preparation HU_neg_099 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 83 1 4 HU_neg_099 HU_neg_099.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_100 sample preparation HU_neg_100 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 84 0 4 HU_neg_100 HU_neg_100.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_101 sample preparation HU_neg_101 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 85 0 4 HU_neg_101 HU_neg_101.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_102 sample preparation HU_neg_102_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 35 0 4 HU_neg_102_b2 HU_neg_102_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_103 sample preparation HU_neg_103_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 95 0 4 HU_neg_103_b2 HU_neg_103_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_105 sample preparation HU_neg_105 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 86 0 4 HU_neg_105 HU_neg_105.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_106 sample preparation HU_neg_106_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 154 0 4 HU_neg_106_b2 HU_neg_106_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_107 sample preparation HU_neg_107 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 87 0 4 HU_neg_107 HU_neg_107.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_108 sample preparation HU_neg_108 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 88 0 4 HU_neg_108 HU_neg_108.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_109 sample preparation HU_neg_109 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 89 0 4 HU_neg_109 HU_neg_109.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_110 sample preparation HU_neg_110 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 90 1 4 HU_neg_110 HU_neg_110.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_112 sample preparation HU_neg_112_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 65 0 4 HU_neg_112_b2 HU_neg_112_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_113 sample preparation HU_neg_113_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 52 0 4 HU_neg_113_b2 HU_neg_113_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_114 sample preparation HU_neg_114_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 20 0 5 HU_neg_114_b2 HU_neg_114_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_115 sample preparation HU_neg_115_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 83 0 5 HU_neg_115_b2 HU_neg_115_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_116 sample preparation HU_neg_116 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 96 0 5 HU_neg_116 HU_neg_116.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_117 sample preparation HU_neg_117_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 125 0 5 HU_neg_117_b2 HU_neg_117_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_118 sample preparation HU_neg_118 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 98 0 5 HU_neg_118 HU_neg_118.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_119 sample preparation HU_neg_119_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 59 0 5 HU_neg_119_b2 HU_neg_119_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_120 sample preparation HU_neg_120_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 142 0 5 HU_neg_120_b2 HU_neg_120_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_121 sample preparation HU_neg_121_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 99 0 5 HU_neg_121_b2 HU_neg_121_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_122 sample preparation HU_neg_122_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 46 0 5 HU_neg_122_b2 HU_neg_122_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_123 sample preparation HU_neg_123 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 100 0 5 HU_neg_123 HU_neg_123.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_124 sample preparation HU_neg_124_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 138 0 5 HU_neg_124_b2 HU_neg_124_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_125 sample preparation HU_neg_125 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 102 0 5 HU_neg_125 HU_neg_125.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_126 sample preparation HU_neg_126 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 103 0 5 HU_neg_126 HU_neg_126.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_127 sample preparation HU_neg_127 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 104 0 5 HU_neg_127 HU_neg_127.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_129 sample preparation HU_neg_129_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 112 0 5 HU_neg_129_b2 HU_neg_129_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_130 sample preparation HU_neg_130 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 109 1 5 HU_neg_130 HU_neg_130.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_131 sample preparation HU_neg_131 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 110 0 5 HU_neg_131 HU_neg_131.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_132 sample preparation HU_neg_132 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 111 0 5 HU_neg_132 HU_neg_132.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_133 sample preparation HU_neg_133 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 112 0 5 HU_neg_133 HU_neg_133.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_134 sample preparation HU_neg_134 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 113 1 6 HU_neg_134 HU_neg_134.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_135 sample preparation HU_neg_135_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 72 0 6 HU_neg_135_b2 HU_neg_135_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_136 sample preparation HU_neg_136_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 126 0 6 HU_neg_136_b2 HU_neg_136_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_137 sample preparation HU_neg_137_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 85 0 6 HU_neg_137_b2 HU_neg_137_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_138 sample preparation HU_neg_138 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 117 1 6 HU_neg_138 HU_neg_138.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_139 sample preparation HU_neg_139_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 23 0 6 HU_neg_139_b2 HU_neg_139_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_140 sample preparation HU_neg_140_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 62 0 6 HU_neg_140_b2 HU_neg_140_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_142 sample preparation HU_neg_142_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 47 0 6 HU_neg_142_b2 HU_neg_142_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_143 sample preparation HU_neg_143_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 33 0 6 HU_neg_143_b2 HU_neg_143_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_144 sample preparation HU_neg_144 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 124 0 6 HU_neg_144 HU_neg_144.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_145 sample preparation HU_neg_145_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 116 0 6 HU_neg_145_b2 HU_neg_145_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_146 sample preparation HU_neg_146_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 155 0 6 HU_neg_146_b2 HU_neg_146_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_147 sample preparation HU_neg_147_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 139 0 6 HU_neg_147_b2 HU_neg_147_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_148 sample preparation HU_neg_148 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 128 0 7 HU_neg_148 HU_neg_148.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_149 sample preparation HU_neg_149 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 129 1 7 HU_neg_149 HU_neg_149.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_150 sample preparation HU_neg_150 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 130 0 7 HU_neg_150 HU_neg_150.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_152 sample preparation HU_neg_152 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 134 1 7 HU_neg_152 HU_neg_152.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_154 sample preparation HU_neg_154 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 135 0 7 HU_neg_154 HU_neg_154.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_155 sample preparation HU_neg_155_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 151 0 7 HU_neg_155_b2 HU_neg_155_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_156 sample preparation HU_neg_156 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 136 0 7 HU_neg_156 HU_neg_156.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_157 sample preparation HU_neg_157 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 137 0 7 HU_neg_157 HU_neg_157.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_158 sample preparation HU_neg_158 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 138 0 7 HU_neg_158 HU_neg_158.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_159 sample preparation HU_neg_159_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 73 0 7 HU_neg_159_b2 HU_neg_159_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_160 sample preparation HU_neg_160_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 134 0 7 HU_neg_160_b2 HU_neg_160_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_162 sample preparation HU_neg_162_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 34 0 7 HU_neg_162_b2 HU_neg_162_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_163 sample preparation HU_neg_163 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 140 0 7 HU_neg_163 HU_neg_163.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_164 sample preparation HU_neg_164_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 63 0 7 HU_neg_164_b2 HU_neg_164_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_166 sample preparation HU_neg_166_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 19 0 7 HU_neg_166_b2 HU_neg_166_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_167 sample preparation HU_neg_167_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 51 0 7 HU_neg_167_b2 HU_neg_167_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_168 sample preparation HU_neg_168_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 88 0 7 HU_neg_168_b2 HU_neg_168_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_169 sample preparation HU_neg_169_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 111 0 7 HU_neg_169_b2 HU_neg_169_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_170 sample preparation HU_neg_170 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 142 0 7 HU_neg_170 HU_neg_170.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_171 sample preparation HU_neg_171 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 143 0 7 HU_neg_171 HU_neg_171.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_172 sample preparation HU_neg_172 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 147 0 7 HU_neg_172 HU_neg_172.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_173 sample preparation HU_neg_173 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 148 0 7 HU_neg_173 HU_neg_173.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_174 sample preparation HU_neg_174 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 149 0 7 HU_neg_174 HU_neg_174.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_175 sample preparation HU_neg_175 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 150 1 7 HU_neg_175 HU_neg_175.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_177 sample preparation HU_neg_177_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 121 0 7 HU_neg_177_b2 HU_neg_177_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_179 sample preparation HU_neg_179 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 153 0 7 HU_neg_179 HU_neg_179.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_180 sample preparation HU_neg_180 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 154 0 7 HU_neg_180 HU_neg_180.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_181 sample preparation HU_neg_181 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 155 0 7 HU_neg_181 HU_neg_181.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_182 sample preparation HU_neg_182 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 156 0 7 HU_neg_182 HU_neg_182.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_183 sample preparation HU_neg_183_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 101 0 7 HU_neg_183_b2 HU_neg_183_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_184 sample preparation HU_neg_184 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 160 0 7 HU_neg_184 HU_neg_184.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_185 sample preparation HU_neg_185 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 161 1 7 HU_neg_185 HU_neg_185.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_186 sample preparation HU_neg_186 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 162 0 7 HU_neg_186 HU_neg_186.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_187 sample preparation HU_neg_187_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 50 0 8 HU_neg_187_b2 HU_neg_187_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_188 sample preparation HU_neg_188_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 37 0 8 HU_neg_188_b2 HU_neg_188_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_189 sample preparation HU_neg_189 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 164 0 8 HU_neg_189 HU_neg_189.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_190 sample preparation HU_neg_190_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 21 0 8 HU_neg_190_b2 HU_neg_190_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_191 sample preparation HU_neg_191_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 89 0 8 HU_neg_191_b2 HU_neg_191_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_192 sample preparation HU_neg_192 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 165 0 8 HU_neg_192 HU_neg_192.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_193 sample preparation HU_neg_193_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 64 0 8 HU_neg_193_b2 HU_neg_193_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_194 sample preparation HU_neg_194_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 115 0 8 HU_neg_194_b2 HU_neg_194_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_195 sample preparation HU_neg_195_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 71 0 8 HU_neg_195_b2 HU_neg_195_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_196 sample preparation HU_neg_196 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 167 0 8 HU_neg_196 HU_neg_196.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_197 sample preparation HU_neg_197_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 127 0 8 HU_neg_197_b2 HU_neg_197_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_198 sample preparation HU_neg_198_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 143 0 8 HU_neg_198_b2 HU_neg_198_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_199 sample preparation HU_neg_199_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 102 0 8 HU_neg_199_b2 HU_neg_199_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_200 sample preparation HU_neg_200 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 174 0 8 HU_neg_200 HU_neg_200.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_201 sample preparation HU_neg_201 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 175 0 9 HU_neg_201 HU_neg_201.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_202 sample preparation HU_neg_202 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 176 0 9 HU_neg_202 HU_neg_202.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_203 sample preparation HU_neg_203_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 108 0 9 HU_neg_203_b2 HU_neg_203_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_204 sample preparation HU_neg_204 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 177 1 9 HU_neg_204 HU_neg_204.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_205 sample preparation HU_neg_205_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 140 0 9 HU_neg_205_b2 HU_neg_205_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_206 sample preparation HU_neg_206_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 58 0 9 HU_neg_206_b2 HU_neg_206_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_207 sample preparation HU_neg_207 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 179 0 9 HU_neg_207 HU_neg_207.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_208 sample preparation HU_neg_208 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 180 1 9 HU_neg_208 HU_neg_208.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
HU_209 sample preparation HU_neg_209 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 181 0 9 HU_neg_209 HU_neg_209.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_001 sample preparation QC1_001 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 14 1 NA QC1_001 QC1_001.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_001 sample preparation QC1_001_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 14 0 NA QC1_001_b2 QC1_001_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_002 sample preparation QC1_002 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 27 1 NA QC1_002 QC1_002.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_002 sample preparation QC1_002_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 27 0 NA QC1_002_b2 QC1_002_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_003 sample preparation QC1_003 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 40 1 NA QC1_003 QC1_003.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_003 sample preparation QC1_003_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 40 0 NA QC1_003_b2 QC1_003_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_004 sample preparation QC1_004 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 53 0 NA QC1_004 QC1_004.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_004 sample preparation QC1_004_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 53 0 NA QC1_004_b2 QC1_004_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_005 sample preparation QC1_005 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 66 1 NA QC1_005 QC1_005.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_005 sample preparation QC1_005_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 66 0 NA QC1_005_b2 QC1_005_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_006 sample preparation QC1_006 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 79 1 NA QC1_006 QC1_006.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_006 sample preparation QC1_006_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 79 0 NA QC1_006_b2 QC1_006_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_007 sample preparation QC1_007 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 92 0 NA QC1_007 QC1_007.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_007 sample preparation QC1_007_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 92 0 NA QC1_007_b2 QC1_007_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_008 sample preparation QC1_008 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 105 1 NA QC1_008 QC1_008.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_008 sample preparation QC1_008_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 105 0 NA QC1_008_b2 QC1_008_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_009 sample preparation QC1_009 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 118 1 NA QC1_009 QC1_009.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_009 sample preparation QC1_009_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 118 0 NA QC1_009_b2 QC1_009_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_010 sample preparation QC1_010 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 131 0 NA QC1_010 QC1_010.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_010 sample preparation QC1_010_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 131 0 NA QC1_010_b2 QC1_010_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_011 sample preparation QC1_011 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 144 1 NA QC1_011 QC1_011.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_011 sample preparation QC1_011_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 144 0 NA QC1_011_b2 QC1_011_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_012 sample preparation QC1_012 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 157 1 NA QC1_012 QC1_012.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_012 sample preparation QC1_012_b2 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne2 157 0 NA QC1_012_b2 QC1_012_b2.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_013 sample preparation QC1_013 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 171 0 NA QC1_013 QC1_013.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt
QC1_014 sample preparation QC1_014 chromatography Thermo Scientific Accela UHPLC System Hypersil GOLD C18 (1.9 µm, 1 mm x 150 mm; Thermo Scientific) 99.9% water + 0.1% formic acid 99.9% acetonitrile + 0.1% formic acid mass spectrometry negative mode Thermo Scientific LTQ Orbitrap Discovery ne1 185 1 NA QC1_014 QC1_014.mzML data analysis R (version 3.0.2) DT1 m_sacurine.txt

Pathways - Assay 



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)
  Download study (FTP)  |    Download metadata    

Aspera Download Details:

List of study files   Subset

File
audit
a_sacurine.txt
Blanc04.mzML
Blanc04.RAW
Blanc04_b2.mzML
Blanc04_b2.RAW
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Blanc05_b2.RAW
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