<?xml version="1.0" encoding="utf-8"?>
<root>
<fileinfo appname="Bruker Compass DataAnalysis" appversion="4.2.383.1" date="2023-08-16T14:47:54" type="DataAnalysis Results" typeversion="1.1" subtype="MS Spectrum" />
<generalinfo organisation="Bruker Customer" user="User" hostname="COA-CONTROL" os="Windows 7"/>
<analysis name="D:\Data\t_wes\pcxtw2_Tw131 V2_653449_26_01_134132.d\analysis.baf">
<info><DateTime>2023-08-16T14:45:43+01:00</DateTime><method>CHB01_Positive Targeted.m</method><sample>pcxtw2_Tw131 V2_653449</sample><comment></comment><operator>Analytical Services</operator><instrument>micrOTOF II</instrument><instrument_serial_number>8213750.10437</instrument_serial_number></info>
<DataAnalysis version="DataAnalysis 4.2.383.1" DataAnalysisResults="">
<DataAnalysis_processing_parameters><find_compounds_chromatogram detect_version="1" detect_areamode="1" detect_areathresholdabs="0.00000000" detect_areathresholdrel="5.00000000" detect_intensitymode="1" detect_intensitythresholdabs="0.00000000" detect_intensitythresholdrel="5.00000000" detect_sensitivity="1.00000000" detect_skimratio="0.00000000" detect_smoothingwidth="2" detect_averageno="5" detect_averagemode="0" add_uv_or_ms_spectra="0" spectrum_load_mode="0" background_subtraction_mode="0" MS_peaksensmode2="1" MS_pc12="0.40000000" MS_pc22="4.00000000" MS_peaksens12="99.00000000" MS_peaksens22="99.00000000" MS_areamode2="2" MS_areathresholdabs2="1000.00000000" MS_areathresholdrel2="10.00000000" MS_intensitymode2="0" MS_intensitythresholdabs2="1000.00000000" MS_intensitythresholdrel2="10.00000000" MS_basesmoothmode2="1" MS_basesmoothpts2="8" MS_basesmoothmin2="12.00000000" MS_basesmoothforce2="0.10000000" MS_startendslope2="10.00000000" MS_valleyfilterused2="1" MS_valleyfilter2="10.00000000" MS_noisecorr2="0" UV_peaksensmode2="1" UV_pc12="0.40000000" UV_pc22="4.00000000" UV_peaksens12="99.90000000" UV_peaksens22="100.00000000" UV_areamode2="0" UV_areathresholdabs2="5.00000000" UV_areathresholdrel2="1.00000000" UV_intensitymode2="1" UV_intensitythresholdabs2="1.00000000" UV_intensitythresholdrel2="0.01000000" UV_basesmoothmode2="1" UV_basesmoothpts2="8" UV_basesmoothmin2="12.00000000" UV_basesmoothforce2="1.00000000" UV_startendslope2="10.00000000" UV_valleyfilterused2="1" UV_valleyfilter2="10.00000000" UV_noisecorr2="0" detect_delcmpdsinrng="1" />
<auto_ms_n use_retention_time_window="1" retention_time_window="0.50000000" rt_unit="min" minimum_intensity_positive="100000.00000000" minimum_intensity_negative="10000.00000000" create_max_number_compounds="250" spectrum_load_mode="0" background_type="0" create_auto_ms_n_traces="0" create_detailed_traces="0" merge_positive_negative_compounds="0" detect_delcmpdsinrng="1" detect_keep_cmpds_detectedneutralloss="0" add_uv_spectra="0" advanced_precursor_determination="0" />
<dissect_params dissect_addsmoothing="0" dissect_allow_wider_peaks="0" dissect_resolving_power="1.00000000" dissect_set_expected_width="0" dissect_expected_width="3" dissect_deletepeaksinrange="1" dissect_fullrange="1" dissect_cutoff="0.10000000" dissect_sensitivity="1.00000000" dissect_maxoverlap="3" dissect_smoothwidth="1" spectrum_load_mode="0" add_uv_spectra="0" />
<find_all_compounds min_time_points="10" min_correlation="0.70000000" background_type="0" load_spec_type="3" additional_smoothing="0" proteomics="0" chrom_sn_threshold="5.00000000" chrom_smoothingwidth="1" detect_delcmpdsinrng="1" add_MSMS_spectra="1" adducts_positive_mode="" adducts_negative_mode="" />
<ms_peak_finder ms_peak_finder_type="3" ms_manually_use_peak_finder="1" ms_peak_finder_filter_exclusion_masses="0" ><ms_peak_finder_apex minimum_intensity="100.00000000" peak_width="0.10000000" peak_width_msms="0.10000000" relative_threshold_base_peak="0.10000000" signal_to_noise="1.00000000" />
<ms_peak_finder_centroid peak_width="0.10000000" peak_width_msms="0.10000000" signal_to_noise="1.00000000" relative_threshold_base_peak="0.10000000" minimum_intensity="100.00000000" centroid_percentage="80.00000000" />
<ms_peak_finder_snap minimum_intensity="0.00000000" relative_threshold_base_peak="0.00000000" signal_to_noise="2.00000000" maximum_charge="4" quality_factor_threshold="0.90000000" number_of_patterns="500000" building_block_1="C 4.9384 N 1.3577 O 1.4773 S 0.0417 H 7.7583" building_block_2="" use_snap_2="1" add_detailed_results="0" />
<ms_peak_finder_snap minimum_intensity="1000.00000000" peak_width="5.00000000" use_datapoints="1" sum_width="5" relative_threshold_base_peak="0.10000000" signal_to_noise="1.00000000" baseline_type="1" baseline_flatness="1.00000000" same_sumwidth_as_acquisition="1" use_resolution="0" res="10000" instrument_sum_width="5" use_sum_of_intensities="0" />
<ms_peak_finder_ftms signal_to_noise="4.00000000" relative_threshold_base_peak="0.01000000" minimum_intensity="100.00000000" centroid_percentage="80.00000000" use_centroid="0" />
<ms_peak_finder_line_spectra apply_line_spectra_threshold="0" line_spectra_threshold="10.00000000" />
</ms_peak_finder>
<deconvolution clear_prev_results="1" create_neutral_spectrum="0" incl_shifted_spectra="0" ret_residuals="0" incl_comp_details="0" show_comp_details="0" substance_class="1" extend_evelope="0" extend_before="1.00000000" extend_after="1.00000000" auto_apply="1" ><deconvolution_detailed_full perf_deconv="1" rel_isotop_deconv="1" resolve_isotop="1" exclude_reporter_ions="0" reporter_ions="0" abund_cutoff="10.00000000" envelope_cutoff="75.00000000" high_mass="4000.00000000" low_mass="250.00000000" mw_agreement="0.00000000" maximum_charge="4" max_charge_isotop="0" min_charge="4" min_peaks="3" precursor_deconv="1" max_components="10" adduct_ion_name_neg="-H" adduct_ion_mass_neg="-1.00782504" adduct_ion_name_pos="+H" adduct_ion_mass_pos="1.00727600" apply_min_max_mass_boundaries="0" />
<deconvolution_detailed_max_res perf_deconv="1" rel_isotop_deconv="0" resolve_isotop="1" exclude_reporter_ions="0" reporter_ions="0" abund_cutoff="2.00000000" envelope_cutoff="75.00000000" high_mass="4000.00000000" low_mass="250.00000000" mw_agreement="5.00000000" maximum_charge="3" max_charge_isotop="0" min_charge="3" min_peaks="3" precursor_deconv="1" max_components="10" adduct_ion_name_neg="-H" adduct_ion_mass_neg="-1.00782504" adduct_ion_name_pos="+H" adduct_ion_mass_pos="1.00727600" apply_min_max_mass_boundaries="0" />
<deconvolution_detailed_ms_n perf_deconv="1" rel_isotop_deconv="0" resolve_isotop="1" exclude_reporter_ions="0" reporter_ions="0" abund_cutoff="2.00000000" envelope_cutoff="75.00000000" high_mass="2000.00000000" low_mass="50.00000000" mw_agreement="5.00000000" maximum_charge="3" max_charge_isotop="0" min_charge="3" min_peaks="3" precursor_deconv="1" max_components="10" adduct_ion_name_neg="-H" adduct_ion_mass_neg="-1.00782504" adduct_ion_name_pos="+H" adduct_ion_mass_pos="1.00727600" apply_min_max_mass_boundaries="0" />
<deconvolution_detailed_protein perf_deconv="1" rel_isotop_deconv="1" resolve_isotop="1" exclude_reporter_ions="0" reporter_ions="0" abund_cutoff="10.00000000" envelope_cutoff="75.00000000" high_mass="100000.00000000" low_mass="500.00000000" mw_agreement="0.00000000" maximum_charge="10" max_charge_isotop="0" min_charge="10" min_peaks="3" precursor_deconv="0" max_components="10" adduct_ion_name_neg="-H" adduct_ion_mass_neg="-1.00782504" adduct_ion_name_pos="+H" adduct_ion_mass_pos="1.00727600" apply_min_max_mass_boundaries="1" />
<max_entropy_deconvolution adduct_ion_name_pos="+H" adduct_ion_mass_pos="1.00727600" adduct_ion_name_neg="-H" adduct_ion_mass_neg="-1.00782504" low_mass="10000.00000000" high_mass="100000.00000000" spacint_out="0.10000000" resolving_power="10000.00000000" peak_width="0.30000000" width="1" maxentx="0" res="0" />
</deconvolution><mascot_export globalchargelimit_apply="0" globalchargelimit="" prefer_fullscan_deconvolution_results="1" deconvolution_export_type="2" msmssignals="50" threshold="100.00000000" mssignals_deconv="2" mssignals_non_deconv="2" normalize_msms="0" single_charged="0" />
<process_parameters_chrom baseline_flatness="0.80000000" baseline_addchild="1" baseline_disableoriginal="1" baseline_usesamecolor="1" smoothing_algorithm="1" smoothing_width="0.20000000" smoothing_cycles="1" smoothing_addchild="1" smoothing_disableoriginal="1" smoothing_usesamecolor="1" />
<process_parameters_ms baseline_flatness="0.80000000" baseline_addchild="1" baseline_disableoriginal="1" baseline_usesamecolor="1" smoothing_algorithm="1" smoothing_width="0.20000000" smoothing_cycles="1" smoothing_addchild="1" smoothing_disableoriginal="1" smoothing_usesamecolor="1" />
<display_params mass_precision="-1" time_precision="1" structure_size="30" chrom_peak_label="Index" />
<calibration_params calibration_range="0.50000000" calibration_listname="Na Formate (pos)" calibration_listgroupname="ESI" calibration_fit_mode="5" calibration_intensitythreshold="0.00000000" />
<calibration_lockmass_params calibration_range="0.50000000" calibration_listname="" calibration_listgroupname="" calibration_intensitythreshold="0.00000000" calibration_lockmassmode="0" />
<library_search_params del_prev_res="1" ><library_search_basic_params accept_score="50" allowmasses_above="0" allowmasses_below="0" desired_score="900" increasedepth="0" maxnr_spectra="10" match_all="0" sort_by="1" include_precursor_spectra="1" exclude_precursor_signals="0" skip_low_frgamnet_spectra="1" min_effective_score="500" minmatch_score="250" min_score="400" />
<library_search_advanced_params add_int_range="5.00000000" extended="1" locnorm="0" root="0" hwfstp="50" hwscdp="7" intrangefac="1.89999998" locnormeqfac="1.00000000" locnormfac="2.00000000" locnormwin="25" masdisint="20" minsrcint="100" minspepresrc="15" threshfstp="40" maskadducts="0" maskprecursor="0" />
<library_search_libraries_params add_unid="0" srcparallel="0" libraries="" librariey_unidentified="" />
<library_search_match_params chrgdeconv="0" collenerg="0" fragampl="1" instrtp="2" ionmeth="3" isolwidth="0" msmsstg="2" ms_vs_msms="4" pkwidth="0" polarity="4" psd="0" precion="0" prodion="0" rgtgaspress="0" rgtion="0" refl="0" trgtgas="0" trgtgaspress="0" trapdrv="1" />
<library_search_add_params add_confirm_mode="0" />
<library_search_rt_params accepted_deviation="60.00000000" apply_rt_match="0" match_columnname="1" max_deviation="300.00000000" />
</library_search_params><masslist_layout layout_columntypes="2 11 " layout_columnwidth="60 32 " />
<cmpdlist_layout layout_columntypes="14 20 1 12 15 31 " layout_columnwidth="29 53 35 45 70 81 " />
<molecular_formula_layout layout_columntypes="24 1 2 40 3 26 5 18 7 9 8 " layout_columnwidth="73 23 74 49 73 61 60 51 31 53 47 " />
<general_unknown_layout layout_columntypes="6 0 5 3 4 2 12 14 10 11 " layout_columnwidth="-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 " />
<target_screening_layout layout_columntypes="15 14 6 5 43 11 1 2 17 7 8 9 10 4 3 39 40 41 42 16 18 19 25 20 21 22 23 24 31 26 27 28 29 30 37 32 33 34 35 36 " layout_columnwidth="-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 " />
<exclusion_masses></exclusion_masses>
<xml_export_parameters export_detailed_information="0" export_peptide_database_query_information="1" export_full_peptide_database_query_information="1" protein_analysis_export_mgf="1" protein_analysis_export_xml="1" />
<smf1D_params max_nr_formulae="50" z="1" rdb_min="0.00000000" rdb_max="80.00000000" tolerance_ppm="5.00000000" tolerance_abs="2.00000000" tolerance_ppm_MSn="5.00000000" tolerance_abs_MSn="2.00000000" use_rel_tolerance="0" use_rel_tolerance_MSn="0" lower_bound_formula="" upper_bound_formula="" electron_configuration="2" electron_configuration_MSn="0" sigma_limit="0.02000000" sigma_limit_MSn="0.05000000" HC_Ratio_min="0.00000000" HC_Ratio_max="3.00000000" filtering="0" patternsearch="0" filter_by_elementratio="1" estimate_carbon_count="1" relative_threshold_base_peak="1.00000000" delete_previous_results="1" filter_criteriy="0" adducts_positive_mode="M+H  M+NH4  M+Na  M+K " adducts_negative_mode="M-H  M+Na-H2  M+K-H2  M+Cl " collect_adducts="0" />
<smf3D_params tolerance_neutralloss="5.00000000" intensitythresholdabs2="0.00000000" intensity_threshold_abs_msms="0.00000000" auto_filter="0" nr_explained_peaks="5" highlight_unexplained_peaks="0" />
<uv_parameters rt_offset="0.00000000" />
<target_screening delta_rt="1.50000000" threshold_sigma="0.05000000" detection_tolerance="0.00500000" identification_tolerance="10.00000000" detection_tolerance_ppm="5.00000000" identification_tolerance_ppm="5.00000000" use_tolerance_ppm="0" compound_database="C:\BDALSystemData\BuildingBlocks\TargetScreeningDataBase.csv" use_sampleinfo_xml="1" rt_range_start="0.00000000" rt_range_end="0.00000000" additional_smoothing="0" create_chromatogram_time_slices="1" rt_window_halfwidth="45.00000000" enable_BPC="1" evaluate_qualifier_ions="1" qualifier_ion_intensity_threshold="0.00000000" group_id=": " lc_method_id=":" ms_method_id=":" matrix_id=":" useDB="0" sortanalytes="4" />
<automatic_calibration use_calibration_segment="0" automatic_calibration="0.10000000/0.25000000" automatic_calibration_use_spectrum_type="0" automatic_calibration_retain_data="0" automatic_calibration_perform_lockmass="0" />
<target_screening_scoring threshold1_qualityfactor="0.02000000" threshold2_qualityfactor="0.05000000" threshold1_massaccuracy="3.00000000" threshold2_massaccuracy="10.00000000" threshold1_retentiontime="0.33000000" threshold2_retentiontime="0.66000000" use_tolerance_ppm="0" />
</DataAnalysis_processing_parameters>
<ms_spectrum info="+MS, 0.7-0.9min #28-34" msmsinfo="All MS" polarity="+" scanmode="fullscan" seq_nr_start="28" seq_nr_end="34" spec_nrs="28/29/30/31/32/33/34" rt="0.79689167" rt_unit="min">
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<pk mz="938.62975" i="35.7" sn="1.06" fwhm="0.07572" res="12396.6"/>
<pk mz="948.27005" i="159.3" sn="4.74" fwhm="0.16443" res="5767.0"/>
<pk mz="949.27448" i="200.7" sn="5.98" fwhm="0.17550" res="5409.0"/>
<pk mz="950.28845" i="188.7" sn="5.62" fwhm="0.12466" res="7623.2"/>
<pk mz="951.28251" i="96.1" sn="2.86" fwhm="0.14201" res="6698.8"/>
<pk mz="966.29972" i="310.0" sn="9.23" fwhm="0.18980" res="5091.2"/>
<pk mz="967.28931" i="254.6" sn="7.58" fwhm="0.18295" res="5287.2"/>
<pk mz="968.29299" i="247.0" sn="7.36" fwhm="0.17069" res="5672.8"/>
<pk mz="969.26456" i="136.9" sn="4.08" fwhm="0.15522" res="6244.4"/>
</ms_peaks>
<deconvolution_results><deconvolution_component component_name="A" deconvoluted_molecular_mass="305.08025" standard_deviation="0.0008" absolute_abundance="190859.0" relative_abundance="100.00" deconvoluted_ion="[M + H]+"><deconvolution_peak m_over_z="305.08045" abs_charge_state="1" deconvolute_mass="305.08045" peak_fit="305.08025"/>
<deconvolution_peak m_over_z="306.08242" abs_charge_state="1" deconvolute_mass="306.08242" peak_fit="306.08360"/>
</deconvolution_component>
<deconvolution_component component_name="B" deconvoluted_molecular_mass="307.07699" standard_deviation="0.0052" absolute_abundance="63701.3" relative_abundance="33.38" deconvoluted_ion="[M + H]+"><deconvolution_peak m_over_z="307.07730" abs_charge_state="1" deconvolute_mass="307.07730" peak_fit="307.07699"/>
<deconvolution_peak m_over_z="308.07886" abs_charge_state="1" deconvolute_mass="308.07886" peak_fit="308.08034"/>
<deconvolution_peak m_over_z="309.08176" abs_charge_state="1" deconvolute_mass="309.08176" peak_fit="309.08368"/>
<deconvolution_peak m_over_z="310.07699" abs_charge_state="1" deconvolute_mass="310.07699" peak_fit="310.08702"/>
</deconvolution_component>
</deconvolution_results>
<annotation_list/>
<GMF_results>
<GMF_result base_moz="305.08045" adduct_type="I" sumformula="C 14 H 14 Cl 1 N 4 O 2 " score="100.00000" sigmaFit="0.00197" theo_mz="305.07998" error_mDa="-0.47374" error_ppm="-1.55283952" mean_error_ppm="0.34558186" rdb="9.50000000" eConfig="1" score_rank="0" rank_sigmaFit="1" />
<GMF_result base_moz="327.06098" adduct_type="I" sumformula="C 14 H 13 Cl 1 N 4 Na 1 O 2 " score="100.00000" sigmaFit="0.01422" theo_mz="327.06192" error_mDa="0.94188" error_ppm="2.87983370" mean_error_ppm="2.70570207" rdb="9.50000000" eConfig="1" score_rank="0" rank_sigmaFit="1" />
</GMF_results>
</ms_spectrum></DataAnalysis>
</analysis>
<checksums/>
</root>
