MTBLS476: LC-HRMS Metabolomics for Untargeted Diagnostic Screening in Clinical Laboratories: A Feasibility Study.

Abstract

Today's high-resolution mass spectrometers (HRMS) allow bioanalysts to perform untargeted/global determinations that can reveal unexpected compounds or concentrations in a patient’s sample. This could be performed for preliminary diagnosis attempts when usual diagnostic processes and targeted determinations fail. We have evaluated an untargeted diagnostic screening (UDS) procedure. UDS is a metabolome analysis that compares one sample (e.g., a patient) with control samples (a healthy population). Using liquid chromatography (LC)-HRMS full-scan analysis of human serum extracts and unsupervised data treatment, we have compared individual samples that were spiked with one xenobiotic or a higher level of one endogenous compound with control samples. After the use of different filters that drastically reduced the number of metabolites detected, the spiked compound was eventually revealed in each test sample and ranked. The proposed UDS procedure appears feasible and reliable to reveal unexpected xenobiotics (toxicology) or higher concentrations of endogenous metabolites. HRMS-based untargeted approaches could be useful as preliminary diagnostic screening when canonical processes do not reveal disease etiology nor establish a clear diagnosis and could reduce misdiagnosis. On the other hand, the risk of overdiagnosis of this approach should be reduced with mandatory biomedical interpretation of the patient’s UDS results and with confirmatory targeted and quantitative determinations.

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 Authors: Bertrand Rochat

  Release date: 06-Jun-2019

 Status: Public

Organism(s)

Homo sapiens

  Study Design

untargeted metabolites

SIO:medical screening

NCIT:Diagnostic Procedure

NCIT:Toxicology

CHMO:ultra high performance liquid chromatography

  Experimental Factors

Sample type

Protocol Description
Sample collection Human serum samples were prepared from anonymized patients' whole blood withdrawn in collection tubes (Sarstedt Monovettes, Numbrecht, Germany). Endogenous and exogenous compounds were chosen based on their availability in our lab. Environmental chemicals or food additives were not tested, but the UDS procedure can be applied to all compounds as far as they are extracted and ionized by the ion source. Concentrations were chosen to be low, medium, or high corresponding to higher levels of the endogenous levels and to chronic or acute intoxications. Test samples contained one spiked compound only.
Extraction 200 μl of serum were extracted by protein precipitation using 3 volumes of methanol and centrifuged at 20,000 x g for 12 min at 4 °C. Supernatants were transferred, dried under N2 flux, reconstituted with 100 μl of H2O:acetonitrile solution (v:v, 3:1), and placed in polypropylene injection vials. No internal standards were added in the samples prior to extraction. For the test samples, 2 reconstituted extracts were pooled because of volume constraints and spiked with a pure standard solution containing: (a) methadone, (b) methamphetamine, (c) dextromethorphan, (d) endoxifen (a metabolite of tamoxifen), (e) imatinib, (f) DHEA-S (dehydroepiandrosterone-sulfate), or (g) testosterone with the following final concentrations: (a), (b), and (c) 5 ng/ml; (d) 0.5 and 5 μg/ml; (e) 5 μg/ml; (f) 1, 5, and 20 μM; or (g) 17.5, 35, and 70 nM (see Table 1 in the paper associated with this study). In contrast to xenobiotics (a–d), serum extracts contained endogenous levels of DHEA-S (e) and testosterone (f) and, therefore, final concentrations have to take into account both endogenous (unknown) and spiked amounts (e.g., DHEA-S = [endogen.] + 5 μM).
Chromatography The injection volume was 10 μl. The chromatographic system consisted of an LC pump (Rheos-Allegro, Flux, Basel, Switzerland), an autosampler (CTC Analytics AG, Zwingen, Switzerland) maintaining injection vials at 10 °C, and a Q-Exactive Focus HRMS (Thermo, Waltham, MA, USA) controlled by Xcalibur (Thermo, Waltham, MA, USA). Extracts were injected onto BEH C18 guard and analytical columns (Waters, Milford, MA, USA), 10 and 30 mm x 2.1 mm (L x i.d.) with 1.7 µm part. size. The mobile phase was composed of MS grade (A) water and (B) acetonitrile, both with 0.1% FA and delivered at 0.6 ml/min. The stepwise gradient was delivered as follows: 0–0.5 min, 95% of phase A; 0.5–10 min, 95–5% of phase A; 10–12 min, 5–2% of phase A; and 12–15 min, 95% of phase A for a 15 min total run time.

The metabolome of 1 test sample (containing the spiked molecule and considered as the patient's sample) was compared with healthy metabolomes of the control group. Test samples were injected in triplicate (N = 3) and compared with 2 types of control samples: (1) a pool sample (Pool) prepared from 25 different individuals and injected in triplicate (N = 3) or (2) 95 unpooled samples (N95) prepared from 95 different individuals and injected once each (N = 95; 95 single injections) (see Fig. 2 in the paper associated with this study). Control samples were injected between each test sample. Memory effect was verified with blank samples and remained below ~2%.
Mass spectrometry Mass spectrometry data was collected on a Q-Exactive Focus HRMS (Thermo, Waltham, MA, USA). The ion source was a heated electrospray source (H-ESI type II) performing in positive or negative mode with sheath and auxiliary gas flow set at 35 and 25 arb. units, spray voltage set at 3200 V, and auxiliary gas and capillary temperatures set at 320 °C and 400 °C, respectively. HRMS full scans were acquired from m/z 60–900 Da in profile mode for the first 13 min (mean acquisition rate, measured on the complete run, was 2.7 scans/s). The automatic gain control and mass resolution were set at 1 x 10^6 ions and 70,000 (m/z = 200), respectively. LC-HRMS analyses were performed with external mass calibration that was performed once a week and prior to this analysis.

60 h of analysis were performed in negative and positive mode as follows: 48 h corresponding to the N95 control samples, followed by ~12 h of, alternatively, the control Pool and test samples.
Data transformation HRMS full-scan data were treated with Progenesis QI metabolomics software (version in 2014, Nonlinear Dynamics, Newcastle, UK) for untargeted data treatment and with Xcalibur (Thermo, USA) for targeted determinations. Extracted-ion chromatograms, XIC, were constructed using Xcalibur and used a mass-extraction window set at ±10 ppm, centered on the theoretical m/z (m/ztheor) or, for unknown ions, on measured m/z (m/zmeas). Metabolite LC-HRMS peak areas found with Progenesis or Xcalibur were compared. Raw files were imported from Xcalibur to Progenesis software with a filter strength set at 1.0 (default value). Then, features were automatically (1) aligned, (2). picked with 'default' Progenesis detection settings and peak widths set at ≥0.04 min, (3) Normalized, and (4) grouped (deconvolution) based on the following adducts: +[H2O+H+]+, +[H+]+, +[2H+]2+, +[NH4+]+, +[Na+]+, and +[K+]+ or −[H+]−, −[H2O-H+]−, −[2H+]2− for positive or negative mode. Positive or negative data were treated separately. Raw peak areas were normalized by the sum of all feature peak areas following one classical Progenesis procedure. For each sample, peak alignment and area normalization were verified by looking at their associated Progenesis values. Progenesis software compared a test sample (triplicate injections) with Pool or N95 control samples (triplicate or simplicate injections, respectively). Thus, the Progenesis study design compared 3 versus 3 or 3 versus 95 samples (see see Fig. 2 from the paper associated with this study). See Fig. S1 from the paper associated with this study, for a comprehensive data processing representation.
Metabolite identification The last remaining features were putatively identified by matching m/zmeas with reference entries in the Human Metabolome Database (HMDB, www.hmdb.ca,[1]). Only specific adducts (see Section 2.3 Data Representation and Data Treatment in the paper associated with this study) with a mass accuracy of ≤±5 ppm were allowed to return possible compounds. Therefore, only known-unknown metabolites from a 'small size' database, HMDB, were considered (<0.5 x 10^6 entries like Metlin or KEGG databases[2][3]). Big databases (>50 x 10^6 entries), such as ChemSpider, PubChem, CAS registry, etc.[4-6], were not considered here because most compounds registered in these big databases have an extremely low probability to be found in human plasma[7]. Identification confidence of the putatively identified known-unknown metabolites was evaluated based on a recent publication that proposes the use of an identification (ID) confidence scale and ID score[7]. These ID scores are based on a relative retention time or not, and the collection of ID points from various criteria such as mass accuracy, relative isotopic abundance, fragment ions, fine isotopic distribution, etc.[7].

Ref:
[1] Wishart DS, Jewison T, Guo AC, Wilson M, Knox C, Liu Y, Djoumbou Y, Mandal R, Aziat F, Dong E, Bouatra S, Sinelnikov I, Arndt D, Xia J, Liu P, Yallou F, Bjorndahl T, Perez-Pineiro R, Eisner R, Allen F, Neveu V, Greiner R, Scalbert A. HMDB 3.0--The Human Metabolome Database in 2013. Nucleic Acids Res. 2013 Jan;41(Database issue):D801-7. doi:10.1093/nar/gks1065. PMID:23161693
[2] Smith CA, O'Maille G, Want EJ, Qin C, Trauger SA, Brandon TR, Custodio DE, Abagyan R, Siuzdak G. METLIN: a metabolite mass spectral database. Ther Drug Monit. 2005 Dec;27(6):747-51. PMID:16404815
[3] Kanehisa M, Goto S, Hattori M, Aoki-Kinoshita KF, Itoh M, Kawashima S, Katayama T, Araki M, Hirakawa M. From genomics to chemical genomics: new developments in KEGG. Nucleic Acids Res. 2006 Jan 1;34(Database issue):D354-7. doi:10.1093/nar/gkj102. PMID:16381885
[4] Kelly R, Kidd R. Editorial: ChemSpider—A tool for Natural Products research. Nat. Prod. Rep. 2015, 32, 1163–1164. doi:10.1039/C5NP90022K.
[5] Little JL, Cleven CD, Brown SD. Identification of 'known unknowns' utilizing accurate mass data and chemical abstracts service databases. J Am Soc Mass Spectrom. 2011 Feb;22(2):348-59. doi:10.1007/s13361-010-0034-3. PMID:21472594
[6] Kim S, Thiessen PA, Bolton EE, Chen J, Fu G, Gindulyte A, Han L, He J, He S, Shoemaker BA, Wang J, Yu B, Zhang J, Bryant SH. PubChem Substance and Compound databases. Nucleic Acids Res. 2016 Jan 4;44(D1):D1202-13. doi:10.1093/nar/gkv951. PMID:26400175
[7] Rochat B. Proposed Confidence Scale and ID Score in the Identification of Known-Unknown Compounds Using High Resolution MS Data. J Am Soc Mass Spectrom. 2017 Apr;28(4):709-723. doi:10.1007/s13361-016-1556-0. PMID:28116700
Source Name Organism Organism part Protocol REF Sample Name Sample type
160701_UDS_1 Homo sapiens blood serum Sample collection 160701_UDS_1 spiked sample
160701_UDS_2 Homo sapiens blood serum Sample collection 160701_UDS_2 control pool
160701_UDS_3 Homo sapiens blood serum Sample collection 160701_UDS_3 control pool
160701_UDS_4 Homo sapiens blood serum Sample collection 160701_UDS_4 spiked sample
160701_UDS_5 Homo sapiens blood serum Sample collection 160701_UDS_5 spiked sample
160701_UDS_6 Homo sapiens blood serum Sample collection 160701_UDS_6 spiked sample
160701_UDS_7 Homo sapiens blood serum Sample collection 160701_UDS_7 spiked sample
160701_UDS_8 Homo sapiens blood serum Sample collection 160701_UDS_8 spiked sample
160701_UDS_9 Homo sapiens blood serum Sample collection 160701_UDS_9 spiked sample
160701_UDS_10 Homo sapiens blood serum Sample collection 160701_UDS_10 spiked sample
160701_UDS_11 Homo sapiens blood serum Sample collection 160701_UDS_11 spiked sample
160701_UDS_12 Homo sapiens blood serum Sample collection 160701_UDS_12 spiked sample
160701_UDS_13 Homo sapiens blood serum Sample collection 160701_UDS_13 spiked sample
160701_UDS_14 Homo sapiens blood serum Sample collection 160701_UDS_14 spiked sample
160701_UDS_15 Homo sapiens blood serum Sample collection 160701_UDS_15 spiked sample
160701_UDS_16 Homo sapiens blood serum Sample collection 160701_UDS_16 spiked sample
160701_UDS_17 Homo sapiens blood serum Sample collection 160701_UDS_17 spiked sample
160701_UDS_18 Homo sapiens blood serum Sample collection 160701_UDS_18 spiked sample
160701_UDS_19 Homo sapiens blood serum Sample collection 160701_UDS_19 control pool
160701_UDS_20 Homo sapiens blood serum Sample collection 160701_UDS_20 control pool
160701_UDS_21 Homo sapiens blood serum Sample collection 160701_UDS_21 spiked sample
160701_UDS_22 Homo sapiens blood serum Sample collection 160701_UDS_22 spiked sample
160701_UDS_23 Homo sapiens blood serum Sample collection 160701_UDS_23 spiked sample
160701_UDS_24 Homo sapiens blood serum Sample collection 160701_UDS_24 spiked sample
160701_UDS_25 Homo sapiens blood serum Sample collection 160701_UDS_25 spiked sample
160701_UDS_26 Homo sapiens blood serum Sample collection 160701_UDS_26 spiked sample
160701_UDS_27 Homo sapiens blood serum Sample collection 160701_UDS_27 spiked sample
160701_UDS_28 Homo sapiens blood serum Sample collection 160701_UDS_28 spiked sample
160701_UDS_29 Homo sapiens blood serum Sample collection 160701_UDS_29 spiked sample
160701_UDS_30 Homo sapiens blood serum Sample collection 160701_UDS_30 spiked sample
160701_UDS_31 Homo sapiens blood serum Sample collection 160701_UDS_31 spiked sample
160701_UDS_32 Homo sapiens blood serum Sample collection 160701_UDS_32 spiked sample
160701_UDS_33 Homo sapiens blood serum Sample collection 160701_UDS_33 spiked sample
160701_UDS_34 Homo sapiens blood serum Sample collection 160701_UDS_34 spiked sample
160701_UDS_35 Homo sapiens blood serum Sample collection 160701_UDS_35 spiked sample
160701_UDS_36 Homo sapiens blood serum Sample collection 160701_UDS_36 control pool
160701_UDS_37 Homo sapiens blood serum Sample collection 160701_UDS_37 control pool
160701_UDS_38 Homo sapiens blood serum Sample collection 160701_UDS_38 spiked sample
160701_UDS_39 Homo sapiens blood serum Sample collection 160701_UDS_39 spiked sample
160701_UDS_40 Homo sapiens blood serum Sample collection 160701_UDS_40 spiked sample
160701_UDS_41 Homo sapiens blood serum Sample collection 160701_UDS_41 spiked sample
160701_UDS_42 Homo sapiens blood serum Sample collection 160701_UDS_42 spiked sample
160701_UDS_43 Homo sapiens blood serum Sample collection 160701_UDS_43 spiked sample
160701_UDS_44 Homo sapiens blood serum Sample collection 160701_UDS_44 spiked sample
160701_UDS_45 Homo sapiens blood serum Sample collection 160701_UDS_45 spiked sample
160701_UDS_46 Homo sapiens blood serum Sample collection 160701_UDS_46 spiked sample
160701_UDS_47 Homo sapiens blood serum Sample collection 160701_UDS_47 spiked sample
160701_UDS_48 Homo sapiens blood serum Sample collection 160701_UDS_48 spiked sample
160701_UDS_49 Homo sapiens blood serum Sample collection 160701_UDS_49 spiked sample
160701_UDS_50 Homo sapiens blood serum Sample collection 160701_UDS_50 spiked sample
160701_UDS_51 Homo sapiens blood serum Sample collection 160701_UDS_51 spiked sample
160701_UDS_52 Homo sapiens blood serum Sample collection 160701_UDS_52 spiked sample
160701_pos_1 Homo sapiens blood serum Sample collection 160701_pos_1 control N95
160701_pos_2 Homo sapiens blood serum Sample collection 160701_pos_2 control N95
160701_pos_3 Homo sapiens blood serum Sample collection 160701_pos_3 control N95
160701_pos_4 Homo sapiens blood serum Sample collection 160701_pos_4 control N95
160701_pos_5 Homo sapiens blood serum Sample collection 160701_pos_5 control N95
160701_pos_6 Homo sapiens blood serum Sample collection 160701_pos_6 control N95
160701_pos_7 Homo sapiens blood serum Sample collection 160701_pos_7 control N95
160701_pos_8 Homo sapiens blood serum Sample collection 160701_pos_8 control N95
160701_pos_9 Homo sapiens blood serum Sample collection 160701_pos_9 control N95
160701_pos_10 Homo sapiens blood serum Sample collection 160701_pos_10 control N95
160701_pos_11 Homo sapiens blood serum Sample collection 160701_pos_11 control N95
160701_pos_12 Homo sapiens blood serum Sample collection 160701_pos_12 control N95
160701_pos_13 Homo sapiens blood serum Sample collection 160701_pos_13 control N95
160701_pos_14 Homo sapiens blood serum Sample collection 160701_pos_14 control N95
160701_pos_15 Homo sapiens blood serum Sample collection 160701_pos_15 control N95
160701_pos_16 Homo sapiens blood serum Sample collection 160701_pos_16 control N95
160701_pos_17 Homo sapiens blood serum Sample collection 160701_pos_17 control N95
160701_pos_18 Homo sapiens blood serum Sample collection 160701_pos_18 control N95
160701_pos_19 Homo sapiens blood serum Sample collection 160701_pos_19 control N95
160701_pos_20 Homo sapiens blood serum Sample collection 160701_pos_20 control N95
160701_pos_21 Homo sapiens blood serum Sample collection 160701_pos_21 control N95
160701_pos_22 Homo sapiens blood serum Sample collection 160701_pos_22 control N95
160701_pos_23 Homo sapiens blood serum Sample collection 160701_pos_23 control N95
160701_pos_24 Homo sapiens blood serum Sample collection 160701_pos_24 control N95
160701_pos_25 Homo sapiens blood serum Sample collection 160701_pos_25 control N95
160701_pos_26 Homo sapiens blood serum Sample collection 160701_pos_26 control N95
160701_pos_27 Homo sapiens blood serum Sample collection 160701_pos_27 control N95
160701_pos_28 Homo sapiens blood serum Sample collection 160701_pos_28 control N95
160701_pos_29 Homo sapiens blood serum Sample collection 160701_pos_29 control N95
160701_pos_30 Homo sapiens blood serum Sample collection 160701_pos_30 control N95
160701_pos_31 Homo sapiens blood serum Sample collection 160701_pos_31 control N95
160701_pos_32 Homo sapiens blood serum Sample collection 160701_pos_32 control N95
160701_pos_33 Homo sapiens blood serum Sample collection 160701_pos_33 control N95
160701_pos_34 Homo sapiens blood serum Sample collection 160701_pos_34 control N95
160701_pos_35 Homo sapiens blood serum Sample collection 160701_pos_35 control N95
160701_pos_36 Homo sapiens blood serum Sample collection 160701_pos_36 control N95
160701_pos_37 Homo sapiens blood serum Sample collection 160701_pos_37 control N95
160701_pos_38 Homo sapiens blood serum Sample collection 160701_pos_38 control N95
160701_pos_39 Homo sapiens blood serum Sample collection 160701_pos_39 control N95
160701_pos_40 Homo sapiens blood serum Sample collection 160701_pos_40 control N95
160701_pos_41 Homo sapiens blood serum Sample collection 160701_pos_41 control N95
160701_pos_42 Homo sapiens blood serum Sample collection 160701_pos_42 control N95
160701_pos_43 Homo sapiens blood serum Sample collection 160701_pos_43 control N95
160701_pos_44 Homo sapiens blood serum Sample collection 160701_pos_44 control N95
160701_pos_45 Homo sapiens blood serum Sample collection 160701_pos_45 control N95
160701_pos_46 Homo sapiens blood serum Sample collection 160701_pos_46 control N95
160701_pos_47 Homo sapiens blood serum Sample collection 160701_pos_47 control N95
160701_pos_48 Homo sapiens blood serum Sample collection 160701_pos_48 control N95
160701_pos_49 Homo sapiens blood serum Sample collection 160701_pos_49 control N95
160701_pos_50 Homo sapiens blood serum Sample collection 160701_pos_50 control N95
160701_pos_51 Homo sapiens blood serum Sample collection 160701_pos_51 control N95
160701_pos_52 Homo sapiens blood serum Sample collection 160701_pos_52 control N95
160701_pos_53 Homo sapiens blood serum Sample collection 160701_pos_53 control N95
160701_pos_54 Homo sapiens blood serum Sample collection 160701_pos_54 control N95
160701_pos_55 Homo sapiens blood serum Sample collection 160701_pos_55 control N95
160701_pos_56 Homo sapiens blood serum Sample collection 160701_pos_56 control N95
160701_pos_57 Homo sapiens blood serum Sample collection 160701_pos_57 control N95
160701_pos_58 Homo sapiens blood serum Sample collection 160701_pos_58 control N95
160701_pos_59 Homo sapiens blood serum Sample collection 160701_pos_59 control N95
160701_pos_60 Homo sapiens blood serum Sample collection 160701_pos_60 control N95
160701_pos_61 Homo sapiens blood serum Sample collection 160701_pos_61 control N95
160701_pos_62 Homo sapiens blood serum Sample collection 160701_pos_62 control N95
160701_pos_63 Homo sapiens blood serum Sample collection 160701_pos_63 control N95
160701_pos_64 Homo sapiens blood serum Sample collection 160701_pos_64 control N95
160701_pos_65 Homo sapiens blood serum Sample collection 160701_pos_65 control N95
160701_pos_66 Homo sapiens blood serum Sample collection 160701_pos_66 control N95
160701_pos_67 Homo sapiens blood serum Sample collection 160701_pos_67 control N95
160701_pos_68 Homo sapiens blood serum Sample collection 160701_pos_68 control N95
160701_pos_69 Homo sapiens blood serum Sample collection 160701_pos_69 control N95
160701_pos_70 Homo sapiens blood serum Sample collection 160701_pos_70 control N95
160701_pos_71 Homo sapiens blood serum Sample collection 160701_pos_71 control N95
160701_pos_72 Homo sapiens blood serum Sample collection 160701_pos_72 control N95
160701_pos_73 Homo sapiens blood serum Sample collection 160701_pos_73 control N95
160701_pos_74 Homo sapiens blood serum Sample collection 160701_pos_74 control N95
160701_pos_75 Homo sapiens blood serum Sample collection 160701_pos_75 control N95
160701_pos_76 Homo sapiens blood serum Sample collection 160701_pos_76 control N95
160701_pos_77 Homo sapiens blood serum Sample collection 160701_pos_77 control N95
160701_pos_78 Homo sapiens blood serum Sample collection 160701_pos_78 control N95
160701_pos_79 Homo sapiens blood serum Sample collection 160701_pos_79 control N95
160701_pos_80 Homo sapiens blood serum Sample collection 160701_pos_80 control N95
160701_pos_81 Homo sapiens blood serum Sample collection 160701_pos_81 control N95
160701_pos_82 Homo sapiens blood serum Sample collection 160701_pos_82 control N95
160701_pos_83 Homo sapiens blood serum Sample collection 160701_pos_83 control N95
160701_pos_84 Homo sapiens blood serum Sample collection 160701_pos_84 control N95
160701_pos_85 Homo sapiens blood serum Sample collection 160701_pos_85 control N95
160701_pos_86 Homo sapiens blood serum Sample collection 160701_pos_86 control N95
160701_pos_87 Homo sapiens blood serum Sample collection 160701_pos_87 control N95
160701_pos_88 Homo sapiens blood serum Sample collection 160701_pos_88 control N95
160701_pos_89 Homo sapiens blood serum Sample collection 160701_pos_89 control N95
160701_pos_90 Homo sapiens blood serum Sample collection 160701_pos_90 control N95
160701_pos_91 Homo sapiens blood serum Sample collection 160701_pos_91 control N95
160701_pos_92 Homo sapiens blood serum Sample collection 160701_pos_92 control N95
160701_neg_1 Homo sapiens blood serum Sample collection 160701_neg_1 control N95
160701_neg_2 Homo sapiens blood serum Sample collection 160701_neg_2 control N95
160701_neg_3 Homo sapiens blood serum Sample collection 160701_neg_3 control N95
160701_neg_4 Homo sapiens blood serum Sample collection 160701_neg_4 control N95
160701_neg_5 Homo sapiens blood serum Sample collection 160701_neg_5 control N95
160701_neg_6 Homo sapiens blood serum Sample collection 160701_neg_6 control N95
160701_neg_7 Homo sapiens blood serum Sample collection 160701_neg_7 control N95
160701_neg_8 Homo sapiens blood serum Sample collection 160701_neg_8 control N95
160701_neg_9 Homo sapiens blood serum Sample collection 160701_neg_9 control N95
160701_neg_10 Homo sapiens blood serum Sample collection 160701_neg_10 control N95
160701_neg_11 Homo sapiens blood serum Sample collection 160701_neg_11 control N95
160701_neg_12 Homo sapiens blood serum Sample collection 160701_neg_12 control N95
160701_neg_13 Homo sapiens blood serum Sample collection 160701_neg_13 control N95
160701_neg_14 Homo sapiens blood serum Sample collection 160701_neg_14 control N95
160701_neg_15 Homo sapiens blood serum Sample collection 160701_neg_15 control N95
160701_neg_16 Homo sapiens blood serum Sample collection 160701_neg_16 control N95
160701_neg_17 Homo sapiens blood serum Sample collection 160701_neg_17 control N95
160701_neg_18 Homo sapiens blood serum Sample collection 160701_neg_18 control N95
160701_neg_19 Homo sapiens blood serum Sample collection 160701_neg_19 control N95
160701_neg_20 Homo sapiens blood serum Sample collection 160701_neg_20 control N95
160701_neg_21 Homo sapiens blood serum Sample collection 160701_neg_21 control N95
160701_neg_22 Homo sapiens blood serum Sample collection 160701_neg_22 control N95
160701_neg_23 Homo sapiens blood serum Sample collection 160701_neg_23 control N95
160701_neg_24 Homo sapiens blood serum Sample collection 160701_neg_24 control N95
160701_neg_25 Homo sapiens blood serum Sample collection 160701_neg_25 control N95
160701_neg_26 Homo sapiens blood serum Sample collection 160701_neg_26 control N95
160701_neg_27 Homo sapiens blood serum Sample collection 160701_neg_27 control N95
160701_neg_28 Homo sapiens blood serum Sample collection 160701_neg_28 control N95
160701_neg_29 Homo sapiens blood serum Sample collection 160701_neg_29 control N95
160701_neg_30 Homo sapiens blood serum Sample collection 160701_neg_30 control N95
160701_neg_31 Homo sapiens blood serum Sample collection 160701_neg_31 control N95
160701_neg_32 Homo sapiens blood serum Sample collection 160701_neg_32 control N95
160701_neg_33 Homo sapiens blood serum Sample collection 160701_neg_33 control N95
160701_neg_34 Homo sapiens blood serum Sample collection 160701_neg_34 control N95
160701_neg_35 Homo sapiens blood serum Sample collection 160701_neg_35 control N95
160701_neg_36 Homo sapiens blood serum Sample collection 160701_neg_36 control N95
160701_neg_37 Homo sapiens blood serum Sample collection 160701_neg_37 control N95
160701_neg_38 Homo sapiens blood serum Sample collection 160701_neg_38 control N95
160701_neg_39 Homo sapiens blood serum Sample collection 160701_neg_39 control N95
160701_neg_40 Homo sapiens blood serum Sample collection 160701_neg_40 control N95
160701_neg_41 Homo sapiens blood serum Sample collection 160701_neg_41 control N95
160701_neg_42 Homo sapiens blood serum Sample collection 160701_neg_42 control N95
160701_neg_43 Homo sapiens blood serum Sample collection 160701_neg_43 control N95
160701_neg_44 Homo sapiens blood serum Sample collection 160701_neg_44 control N95
160701_neg_45 Homo sapiens blood serum Sample collection 160701_neg_45 control N95
160701_neg_46 Homo sapiens blood serum Sample collection 160701_neg_46 control N95
160701_neg_47 Homo sapiens blood serum Sample collection 160701_neg_47 control N95
160701_neg_48 Homo sapiens blood serum Sample collection 160701_neg_48 control N95
160701_neg_49 Homo sapiens blood serum Sample collection 160701_neg_49 control N95
160701_neg_50 Homo sapiens blood serum Sample collection 160701_neg_50 control N95
160701_neg_51 Homo sapiens blood serum Sample collection 160701_neg_51 control N95
160701_neg_52 Homo sapiens blood serum Sample collection 160701_neg_52 control N95
160701_neg_53 Homo sapiens blood serum Sample collection 160701_neg_53 control N95
160701_neg_54 Homo sapiens blood serum Sample collection 160701_neg_54 control N95
160701_neg_55 Homo sapiens blood serum Sample collection 160701_neg_55 control N95
160701_neg_56 Homo sapiens blood serum Sample collection 160701_neg_56 control N95
160701_neg_57 Homo sapiens blood serum Sample collection 160701_neg_57 control N95
160701_neg_58 Homo sapiens blood serum Sample collection 160701_neg_58 control N95
160701_neg_59 Homo sapiens blood serum Sample collection 160701_neg_59 control N95
160701_neg_60 Homo sapiens blood serum Sample collection 160701_neg_60 control N95
160701_neg_61 Homo sapiens blood serum Sample collection 160701_neg_61 control N95
160701_neg_62 Homo sapiens blood serum Sample collection 160701_neg_62 control N95
160701_neg_63 Homo sapiens blood serum Sample collection 160701_neg_63 control N95
160701_neg_64 Homo sapiens blood serum Sample collection 160701_neg_64 control N95
160701_neg_65 Homo sapiens blood serum Sample collection 160701_neg_65 control N95
160701_neg_66 Homo sapiens blood serum Sample collection 160701_neg_66 control N95
160701_neg_67 Homo sapiens blood serum Sample collection 160701_neg_67 control N95
160701_neg_68 Homo sapiens blood serum Sample collection 160701_neg_68 control N95
160701_neg_69 Homo sapiens blood serum Sample collection 160701_neg_69 control N95
160701_neg_70 Homo sapiens blood serum Sample collection 160701_neg_70 control N95
160701_neg_71 Homo sapiens blood serum Sample collection 160701_neg_71 control N95
160701_neg_72 Homo sapiens blood serum Sample collection 160701_neg_72 control N95
160701_neg_73 Homo sapiens blood serum Sample collection 160701_neg_73 control N95
160701_neg_74 Homo sapiens blood serum Sample collection 160701_neg_74 control N95
160701_neg_75 Homo sapiens blood serum Sample collection 160701_neg_75 control N95
160701_neg_76 Homo sapiens blood serum Sample collection 160701_neg_76 control N95
160701_neg_77 Homo sapiens blood serum Sample collection 160701_neg_77 control N95
160701_neg_78 Homo sapiens blood serum Sample collection 160701_neg_78 control N95
160701_neg_79 Homo sapiens blood serum Sample collection 160701_neg_79 control N95
160701_neg_80 Homo sapiens blood serum Sample collection 160701_neg_80 control N95
160701_neg_81 Homo sapiens blood serum Sample collection 160701_neg_81 control N95
160701_neg_82 Homo sapiens blood serum Sample collection 160701_neg_82 control N95
160701_neg_83 Homo sapiens blood serum Sample collection 160701_neg_83 control N95
160701_neg_84 Homo sapiens blood serum Sample collection 160701_neg_84 control N95
160701_neg_85 Homo sapiens blood serum Sample collection 160701_neg_85 control N95
160701_neg_86 Homo sapiens blood serum Sample collection 160701_neg_86 control N95
160701_neg_87 Homo sapiens blood serum Sample collection 160701_neg_87 control N95
160701_neg_88 Homo sapiens blood serum Sample collection 160701_neg_88 control N95
160701_neg_89 Homo sapiens blood serum Sample collection 160701_neg_89 control N95
160701_neg_90 Homo sapiens blood serum Sample collection 160701_neg_90 control N95
160701_neg_91 Homo sapiens blood serum Sample collection 160701_neg_91 control N95
160701_neg_92 Homo sapiens blood serum Sample collection 160701_neg_92 control N95

Assay  1

Assay file name: a_mtbls476_POS_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Exactive (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Autosampler model Column model Column type Guard column Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
160701_pos_1 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_1.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_2 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_2.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_3 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_3.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_4 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_4.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_5 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_5.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_6 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_6.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_7 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_7.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_8 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_8.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_9 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_9.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_10 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_10.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_11 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_11.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_12 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_12.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_13 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_13.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_14 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_14.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_15 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_15.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_16 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_16.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_17 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_17.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_18 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_18.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_19 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_19.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_20 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_20.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_21 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_21.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_22 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_22.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_23 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_23.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_24 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_24.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_25 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_25.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_26 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_26.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_27 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_27.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_28 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_28.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_29 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_29.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_30 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_30.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_31 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_31.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_32 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_32.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_33 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_33.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_34 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_34.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_35 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_35.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_36 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_36.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_37 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_37.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_38 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_38.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_39 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_39.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_40 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_40.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_41 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_41.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_42 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_42.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_43 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_43.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_44 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_44.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_45 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_45.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_46 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_46.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_47 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_47.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_48 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_48.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_49 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_49.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_50 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_50.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_51 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_51.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_52 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_52.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_53 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_53.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_54 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_54.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_55 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_55.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_56 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_56.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_57 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_57.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_58 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_58.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_59 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_59.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_60 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_60.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_61 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_61.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_62 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_62.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_63 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_63.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_64 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_64.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_65 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_65.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_66 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_66.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_67 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_67.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_68 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_68.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_69 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_69.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_70 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_70.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_71 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_71.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_72 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_72.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_73 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_73.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_74 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_74.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_75 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_75.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_76 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_76.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_77 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_77.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_78 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_78.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_79 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_79.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_80 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_80.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_81 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_81.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_82 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_82.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_83 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_83.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_84 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_84.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_85 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_85.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_86 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_86.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_87 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_87.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_88 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_88.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_89 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_89.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_90 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_90.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_91 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_91.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_pos_92 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_pos_92.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_1 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_1.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_2 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control pool Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap 160701_UDS_2.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_4 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_4.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_5 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_5.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_6 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_6.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_7 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_7.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_8 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_8.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_9 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_9.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_10 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_10.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_11 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_11.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_12 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_12.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_14 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_14.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_16 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_16.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_18 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_18.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_19 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control pool Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap 160701_UDS_19.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_21 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_21.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_22 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_22.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_23 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_23.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_24 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_24.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_25 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_25.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_26 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_26.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_27 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_27.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_28 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_28.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_29 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_29.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_31 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_31.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_33 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_33.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_35 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_35.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_36 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control pool Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap 160701_UDS_36.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_38 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_38.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_39 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_39.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_40 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_40.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_41 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_41.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_42 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_42.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_43 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_43.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_44 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_44.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_45 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_45.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_46 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_46.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_48 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_48.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_50 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_50.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_52 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry positive 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_52.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv

Assay  2

Assay file name: a_mtbls476_NEG_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Exactive (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Autosampler model Column model Column type Guard column Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
160701_neg_1 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_1.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_2 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_2.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_3 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_3.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_4 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_4.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_5 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_5.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_6 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_6.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_7 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_7.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_8 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_8.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_9 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_9.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_10 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_10.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_11 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_11.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_12 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_12.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_13 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_13.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_14 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_14.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_15 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_15.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_16 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_16.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_17 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_17.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_18 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_18.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_19 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_19.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_20 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_20.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_21 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_21.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_22 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_22.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_23 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_23.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_24 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_24.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_25 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_25.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_26 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_26.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_27 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_27.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_28 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_28.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_29 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_29.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_30 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_30.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_31 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_31.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_32 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_32.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_33 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_33.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_34 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_34.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_35 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_35.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_36 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_36.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_37 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_37.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_38 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_38.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_39 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_39.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_40 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_40.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_41 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_41.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_42 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_42.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_43 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_43.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_44 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_44.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_45 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_45.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_46 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_46.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_47 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_47.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_48 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_48.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_49 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_49.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_50 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) Mass spectrometry negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_50.mzXML Data transformation Metabolite identification m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_51 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_51.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_52 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_52.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_53 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_53.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_54 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_54.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_55 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_55.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_56 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_56.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_57 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_57.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_58 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_58.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_59 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_59.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_60 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_60.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_61 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_61.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_62 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_62.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_63 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_63.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_64 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_64.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_65 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_65.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_66 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_66.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_67 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_67.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_68 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_68.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_69 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_69.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_70 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_70.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_71 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_71.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_72 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_72.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_73 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_73.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_74 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_74.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_75 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_75.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_76 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_76.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_77 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_77.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_78 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_78.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_79 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_79.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_80 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_80.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_81 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_81.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_82 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_82.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_83 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_83.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_84 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_84.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_85 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_85.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_86 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_86.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_87 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_87.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_88 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_88.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_89 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_89.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_90 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_90.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_91 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_91.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_92 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control N95 Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap control N95 160701_neg_92.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_3 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control pool Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap 160701_UDS_3.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_13 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_13.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_15 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_15.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_17 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_17.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_20 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control pool Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap 160701_UDS_20.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_30 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_30.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_32 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_32.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_34 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_34.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_37 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) control pool Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap 160701_UDS_37.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_47 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_47.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_49 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_49.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_UDS_51 Extraction 100 μl of H2O:acetonitrile solution (v:v, 3:1) spiked sample Chromatography Flux Rheos Allegro UHPLC pump CTC Analytics HTC PAL Autosampler ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 30 mm; Waters) reverse phase ACQUITY UPLC BEH C18 VanGuard Pre-column (1.7 µm, 2.1 mm x 10 mm; Waters) negative 60-900 Thermo Scientific Q Exactive Focus electrospray ionization MS:orbitrap spiked sample 160701_UDS_51.mzXML Data transformation m_mtbls476_mass_spectrometry_v2_maf.tsv
   Download study (FTP)  |     Download metadata    

Aspera Download Details:

List of study files   Subset

File
i_Investigation.txt
a_mtbls476_NEG_mass_spectrometry.txt
a_mtbls476_POS_mass_spectrometry.txt
m_mtbls476_mass_spectrometry_v2_maf.tsv
160701_neg_1.mzXML
160701_neg_10.mzXML
160701_neg_11.mzXML
160701_neg_12.mzXML
160701_neg_13.mzXML
160701_neg_14.mzXML
160701_neg_15.mzXML
160701_neg_16.mzXML
160701_neg_17.mzXML
160701_neg_18.mzXML
160701_neg_19.mzXML
160701_neg_2.mzXML
160701_neg_20.mzXML
160701_neg_21.mzXML
160701_neg_22.mzXML
160701_neg_23.mzXML
160701_neg_24.mzXML
160701_neg_25.mzXML
160701_neg_26.mzXML
160701_neg_27.mzXML
160701_neg_28.mzXML
160701_neg_29.mzXML
160701_neg_3.mzXML
160701_neg_30.mzXML
160701_neg_31.mzXML
160701_neg_32.mzXML
160701_neg_33.mzXML
160701_neg_34.mzXML
160701_neg_35.mzXML
160701_neg_36.mzXML
160701_neg_37.mzXML
160701_neg_38.mzXML
160701_neg_39.mzXML
160701_neg_4.mzXML
160701_neg_40.mzXML
160701_neg_41.mzXML
160701_neg_42.mzXML
160701_neg_43.mzXML
160701_neg_44.mzXML
160701_neg_45.mzXML
160701_neg_46.mzXML
160701_neg_47.mzXML
160701_neg_48.mzXML
160701_neg_49.mzXML
160701_neg_5.mzXML
160701_neg_50.mzXML
160701_neg_51.mzXML
160701_neg_52.mzXML
160701_neg_53.mzXML
160701_neg_54.mzXML
160701_neg_55.mzXML
160701_neg_56.mzXML
160701_neg_57.mzXML
160701_neg_58.mzXML
160701_neg_59.mzXML
160701_neg_60.mzXML
160701_neg_6.mzXML
160701_neg_61.mzXML
160701_neg_62.mzXML
160701_neg_63.mzXML
160701_neg_64.mzXML
160701_neg_65.mzXML
160701_neg_66.mzXML
160701_neg_67.mzXML
160701_neg_68.mzXML
160701_neg_69.mzXML
160701_neg_7.mzXML
160701_neg_70.mzXML
160701_neg_71.mzXML
160701_neg_72.mzXML
160701_neg_73.mzXML
160701_neg_74.mzXML
160701_neg_75.mzXML
160701_neg_76.mzXML
160701_neg_77.mzXML
160701_neg_78.mzXML
160701_neg_79.mzXML
160701_neg_8.mzXML
160701_neg_80.mzXML
160701_neg_82.mzXML
160701_neg_81.mzXML
160701_neg_83.mzXML
160701_neg_84.mzXML
160701_neg_85.mzXML
160701_neg_86.mzXML
160701_neg_87.mzXML
160701_neg_88.mzXML
160701_neg_89.mzXML
160701_neg_9.mzXML
160701_neg_90.mzXML
160701_neg_91.mzXML
160701_neg_92.mzXML
160701_neg_93.mzXML
160701_neg_94.mzXML
160701_neg_95.mzXML
160701_neg_96.mzXML
160701_neg_97.mzXML
160701_neg_98.mzXML
160701_pos_1.mzXML
160701_pos_10.mzXML
160701_pos_11.mzXML
160701_pos_12.mzXML
160701_pos_13.mzXML
160701_pos_14.mzXML
160701_pos_15.mzXML
160701_pos_16.mzXML
160701_pos_17.mzXML
160701_pos_18.mzXML
160701_pos_19.mzXML
160701_pos_2.mzXML
160701_pos_20.mzXML
160701_pos_21.mzXML
160701_pos_22.mzXML
160701_pos_23.mzXML
160701_pos_24.mzXML
160701_pos_25.mzXML
160701_pos_26.mzXML
160701_pos_27.mzXML
160701_pos_28.mzXML
160701_pos_29.mzXML
160701_pos_3.mzXML
160701_pos_30.mzXML
160701_pos_31.mzXML
160701_pos_32.mzXML
160701_pos_33.mzXML
160701_pos_34.mzXML
160701_pos_35.mzXML
160701_pos_36.mzXML
160701_pos_37.mzXML
160701_pos_38.mzXML
160701_pos_39.mzXML
audit
160701_pos_4.mzXML
160701_pos_40.mzXML
160701_pos_41.mzXML
160701_pos_42.mzXML
160701_pos_43.mzXML
160701_pos_44.mzXML
160701_pos_45.mzXML
160701_pos_46.mzXML
160701_pos_47.mzXML
160701_pos_49.mzXML
160701_pos_48.mzXML
160701_pos_5.mzXML
160701_pos_50.mzXML
160701_pos_51.mzXML
160701_pos_52.mzXML
160701_pos_53.mzXML
160701_pos_54.mzXML
160701_pos_55.mzXML
160701_pos_56.mzXML
160701_pos_57.mzXML
160701_pos_58.mzXML
160701_pos_59.mzXML
160701_pos_6.mzXML
160701_pos_60.mzXML
160701_pos_61.mzXML
160701_pos_62.mzXML
160701_pos_63.mzXML
160701_pos_64.mzXML
160701_pos_65.mzXML
160701_pos_66.mzXML
160701_pos_67.mzXML
160701_pos_68.mzXML
160701_pos_69.mzXML
160701_pos_7.mzXML
160701_pos_70.mzXML
160701_pos_72.mzXML
160701_pos_73.mzXML
160701_pos_74.mzXML
160701_pos_71.mzXML
160701_UDS_1.mzXML
160701_UDS_10.mzXML
160701_UDS_11.mzXML
160701_UDS_12.mzXML
160701_UDS_13.mzXML
160701_UDS_14.mzXML
160701_UDS_15.mzXML
160701_UDS_16.mzXML
160701_UDS_17.mzXML
160701_UDS_18.mzXML
160701_UDS_19.mzXML
160701_UDS_2.mzXML
160701_UDS_20.mzXML
160701_UDS_21.mzXML
160701_UDS_22.mzXML
160701_UDS_23.mzXML
160701_UDS_24.mzXML
160701_UDS_25.mzXML
160701_UDS_26.mzXML
160701_UDS_27.mzXML
160701_UDS_28.mzXML
160701_UDS_29.mzXML
160701_UDS_3.mzXML
160701_UDS_30.mzXML
160701_UDS_31.mzXML
160701_UDS_32.mzXML
160701_pos_75.mzXML
160701_pos_76.mzXML
160701_pos_77.mzXML
160701_pos_78.mzXML
160701_pos_79.mzXML
160701_pos_8.mzXML
160701_pos_80.mzXML
160701_pos_81.mzXML
160701_pos_82.mzXML
160701_pos_83.mzXML
160701_pos_84.mzXML
160701_pos_85.mzXML
160701_pos_86.mzXML
160701_pos_87.mzXML
160701_pos_88.mzXML
160701_pos_89.mzXML
160701_pos_9.mzXML
160701_pos_90.mzXML
160701_pos_91.mzXML
160701_pos_92.mzXML
160701_pos_93.mzXML
160701_pos_94.mzXML
160701_pos_95.mzXML
160701_pos_96.mzXML
160701_pos_97.mzXML
160701_pos_98.mzXML
160701_pos_99.mzXML
160701_UDS_33.mzXML
160701_UDS_34.mzXML
160701_UDS_35.mzXML
160701_UDS_36.mzXML
160701_UDS_37.mzXML
160701_UDS_38.mzXML
160701_UDS_39.mzXML
160701_UDS_4.mzXML
160701_UDS_40.mzXML
160701_UDS_41.mzXML
160701_UDS_42.mzXML
160701_UDS_43.mzXML
160701_UDS_44.mzXML
160701_UDS_45.mzXML
160701_UDS_46.mzXML
160701_UDS_47.mzXML
160701_UDS_48.mzXML
160701_UDS_49.mzXML
160701_UDS_5.mzXML
160701_UDS_50.mzXML
160701_UDS_51.mzXML
160701_UDS_52.mzXML
160701_UDS_6.mzXML
160701_UDS_7.mzXML
160701_UDS_8.mzXML
160701_UDS_9.mzXML
s_mtbls476.txt
metexplore_mapping.json

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

Pathways - Assay  1



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)

Pathways - Assay  2



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)