Mercurial > repos > recetox > mfassignr_findrecalseries
changeset 0:a26b860d6ce7 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/mfassignr commit c6e502d8af84750003e4ba001c61817acedd1896
| author | recetox |
|---|---|
| date | Fri, 13 Sep 2024 10:08:49 +0000 |
| parents | |
| children | ad4176b336dc |
| files | help.xml macros.xml mfassignr_findRecalSeries.xml test-data/QC1_1_POS_500.tabular test-data/findrecalseries/selected_series.tabular test-data/histnoise/plot.png test-data/isofiltr/iso_out.tabular test-data/isofiltr/mono_out.tabular test-data/mfassign/unambig.tabular test-data/mfassigncho/unambig.tabular test-data/recal/recalibrants.tabular test-data/recallist/recal_series.tabular test-data/snplot/plot.png |
| diffstat | 13 files changed, 27223 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/help.xml Fri Sep 13 10:08:49 2024 +0000 @@ -0,0 +1,192 @@ +<macros> + +<token name="@GENERAL_HELP@"> +General Information +=================== + +Overview +-------- + +MFAssignR is an R package for the molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurements. It contains several functions for the noise assessment, isotope filtering, interal mass recalibration, and MF assignment. + +The MFAssignR package was originally developed by Simeon Schum et al. (2020), the source code can be found on `GitHub`_. +Please submit eventual Galaxy-related bug reports as `issues`_ on the repository. + +.. _GitHub: https://github.com/skschum/MFAssignR +.. _issues: https://github.com/RECETOX/galaxytools/issues + + +Workflow +-------- + +.. image:: https://github.com/RECETOX/MFAssignR/raw/master/overview.png + :width: 1512 + :height: 720 + :scale: 60 + :alt: A picture of a workflow diagram. + +The recommended workflow how to run the MFAssignR package is as follows: + +(1) Run KMDNoise() to determine the noise level for the data. +(2) Check effectiveness of S/N threshold using SNplot(). +(3) Use IsoFiltR() to identify potential 13C and 34S isotope masses. +(4) Using the S/N threshold, and the two data frames output from IsoFiltR(), run MFAssignCHO() to assign MF with C, H, and O to assess the mass accuracy. +(5) Use RecalList() to generate a list of the potential recalibrant series. +(6) Choose the most suitable recalibrant series using FindRecalSeries(). +(7) After choosing recalibrant series, use Recal() to recalibrate the mass lists. +(8) Assign MF to the recalibrated mass list using MFAssign(). +(9) Check the output plots from MFAssign() to evaluate the quality of the assignments. + +For detailed documentation on the individual steps please see the individual tool wrappers. +</token> + +<token name="@KMDNOISE_HELP@"> +MFAssignR - KMDNoise +============================= + +This tool is the first step of the MFAssignR workflow (can be substitued by HistNoise or run in paralell). + +KMDnoise is a Kendrick Mass Defect (KMD) approach for the noise estimation. It selects a subset of the data using the linear equation y=0.1132x + b, where y stands for the KMD value, x for the measured ion mass and b is the y-intercept. The default y-intercepts of 0.05 and 0.2 in KMDNoise are used to isolate the largest analyte free region of noise in most mass spectra. The intensity of the peaks within this “slice” are then averaged and that value is defined as the noise level for the mass spectrum. This value is then multiplied with a user-defined signal-to-noise ratio (typically 3-10) to remove low intensity m/z values. + +Output: + +- noise estimate - this noise level can then be multiplied by the user chosen value (3, 6, 10) in order to set the signal to noise cut for formula assignment. +- KMD plot - bounds of the noise estimation area are highlighted in red. +</token> + +<token name="@HISTNOISE_HELP@"> +MFAssignR - HistNoise +============================= + +This tool is the first step of the MFAssignR workflow (can be substitued by KMDNoise or run in paralell (-> SNplot)). + +HistNoise function creates a histogram using natural log of the intensity, which can be then used to determine the noise level for the data analyze, and also the estimated noise level. The noise level can be then multiplied by whatever value in order to reach the value to be used to cut the data. + +Output: + +- noise estimate - this noise level can then be multiplied by the user chosen value in order to set the signal to noise cut for formula assignment +- Histogram - shows where the cut is being applied + +</token> + +<token name="@SNPLOT_HELP@"> +MFAssignR - SNplot +============================= + +This tool is the second step of the MFAssignR workflow (KMDNoise -> SNplot -> IsoFiltR). + +SNplot function plots the mass spectrum with the S/N cut denoted by different colors for the mass spectrum peaks (red indicates noise, blue indicates signal). This is useful for a qualitative look at the effectiveness of the S/N cut being used. + +Output: + +- SNplot - S/N colored mass spectrum showing where the cut is being applied +</token> + +<token name="@ISOFILTR_HELP@"> +MFAssignR - IsoFiltR +============================= + +This tool is the third step of the MFAssignR workflow (SNplot -> IsoFiltR -> MFAssignCHO). + +IsoFiltR identifies and separates likely isotopic masses from monoisotopic masses in a mass list. This should be done prior to formula assignment to reduce incorrect formula assignments. + +Output: + +- A dataframe of monoisotopic and non-matched masses +- A dataframe of isotopic masses +</token> + +<token name="@MFASSIGNCHO_HELP@"> +MFAssignR - MFAssignCHO +============================= + +This tool is the fourth step of the MFAssignR workflow (IsoFiltR -> MFAssignCHO -> RecalList) + +MFAssignCHO is a simplified version of MSAssign funcion, which only assigns MF with CHO elements. It is useful for the prelimiary MF assignments prior to the selection of internal recalibration ions in conjunction with RecalList and Recal. + +Output: + +- Unambig - data frame containing unambiguous assignments +- Ambig - data frame containing ambiguous assignments +- None - data frame containing unassigned masses +- MSAssign - ggplot of mass spectrum highlighting assigned/unassigned +- Error - ggplot of the Error vs. m/z +- MSgroups - ggplot of mass spectrum colored by molecular group +- VK - ggplot of van Krevelen plot, colored by molecular group +</token> + +<token name="@RECALLIST_HELP@"> +MFAssignR - RecalList +============================= + +This tool is the fifth step of the MFAssignR workflow (MFAssignCHO -> RecalList -> FindRecalSeries) + +RecalList() function identifies the homologous series that could be used for recalibration. On the input, there is the output from MFAssign() or MFAssignCHO() functions. It returns a dataframe that contains the CH2 homologous series that contain more than 3 members. + +Output: + +- Dataframe that contains the CH2 homologous series that contain more than 3 members. +</token> + +<token name="@FINDRECALSERIES_HELP@"> +MFAssignR - FindRecalSeries +============================= + +This tool is the sixth step of the MFAssignR workflow (RecalList -> FindRecalSeries -> Recal) + +This function takes on input the CH2 homologous recalibration series, which are provided by the RecalList function and tries to find the most suitable series combination for recalibration based on the following criteria: + +(1) Series should cover the full mass spectral range, +(2) Series should be optimally long and combined have a “Tall Peak” at least every 100 m/z, +(3) Abundance score: the higher, the better, +(4) Peak score: the closer to 0, the better, +(5) Peak Distance: the closer to 1, the better, +(6) Series Score: the closer to this value, the better. + +Combinations of 5 series are assembled, scores are computed for other metrics (in case of Peak proximity and Peak +distance, an inverted score is computed) and these are summed. Finally, either a series of the size of combination or top 10 unique series having the highest score are outputted. + +Output: + +- Dataframe of n or 10 most suitable recalibrant series. +</token> + +<token name="@RECAL_HELP@"> +MFAssignR - Recal +============================= + +This tool is the seventh step of the MFAssignR workflow (FindRecalSeries -> Recal -> MFAssign) + +Recal() function recalibrates the 'Mono' and 'Iso' outputs from the IsoFiltR() function and prepares a dataframe containing chose recalibrants. Also it outputs a plot for the qualitative assessment of recalibrants. The input to the function is output from MFAssign() or MFAssignCHO(). + +It is important for recalibrant masses to cover the entire mass range of interest, and they should be among the most abundant peaks in their region of the spectrum - by default we take first 10 recalibrant series. We recommend to sort the Recalibration Series table based on the Series Score (largest to smallest). In case that error "Gap in recalibrant coverage, try adding more recalibrant series" would occur, we recommend to provide more diverse series. + +Output: + +- Mass spectrum +- Recalibrated dataframe of monoisotopic masses +- Recalibrated dataframe of isotopic masses +- Recalibrants list +</token> + +<token name="@MFASSIGN_HELP@"> +MFAssignR - MFAssign +============================= + +This tool is the last step of the MFAssignR workflow (Recal -> MFAssign) + +Recal() function recalibrates the 'Mono' and 'Iso' outputs from the IsoFiltR() function and prepares a dataframe containing chose recalibrants. Also it outputs a plot for the qualitative assessment of recalibrants. The input to the function is output from MFAssign() or MFAssignCHO(). + +It is important for recalibrant masses to cover the entire mass range of interest, and they should be among the most abundant peaks in their region of the spectrum - by default we take first 10 recalibrant series. We recommend to sort the Recalibration Series table based on the Series Score (largest to smallest). In case that error "Gap in recalibrant coverage, try adding more recalibrant series" would occur, we recommend to provide more diverse series. + +Output: + +- Unambig - data frame containing unambiguous assignments +- Ambig - data frame containing ambiguous assignments +- None - data frame containing unassigned masses +- MSAssign - ggplot of mass spectrum highlighting assigned/unassigned +- Error - ggplot of the Error vs. m/z +- MSgroups - ggplot of mass spectrum colored by molecular group +- VK - ggplot of van Krevelen plot, colored by molecular group +</token> +</macros> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Fri Sep 13 10:08:49 2024 +0000 @@ -0,0 +1,161 @@ +<macros> + <token name="@TOOL_VERSION@">1.1.1</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">r-mfassignr</requirement> + </requirements> + </xml> + + <xml name="refs"> + <xrefs> + <xref type="bio.tools">mfassignr</xref> + </xrefs> + </xml> + + <xml name="creator"> + <creator> + <person + givenName="Kristina" + familyName="Gomoryova" + url="https://github.com/KristinaGomoryova" + identifier="0000-0003-4407-3917" /> + <person + givenName="Helge" + familyName="Hecht" + url="https://github.com/hechth" + identifier="0000-0001-6744-996X" /> + <person + givenName="Zargham" + familyName="Ahmad" + url="https://github.com/zargham-ahmad" + identifier="0000-0002-6096-224X" /> + <organization + url="https://www.recetox.muni.cz/" + email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" + name="RECETOX MUNI" /> + </creator> + </xml> + + <xml name="kmdnoise_param"> + <param name="input_file" type="data" format="tabular" label="Input data" + help= "Input data frame, first column is mass, second column is intensity"/> + <param name="upper_y" type="float" label="upper limit for the y intercept" value="0.2" + help= "The upper y-intercept value to isolate noise peaks in the equation for the KMD plot: y = 0.001123*x + b. Default value is set to 0.2, so that it does not interact with any potentially double-charged peaks."/> + <param name="lower_y" type="float" label="lower limit for the y intercept" value="0.05" + help="The lower y-intercept value to isolate noise peaks in the equation for the KMD plot: y = 0.001123*x + b. Default value is set to 0.05 to ensure no analyte peaks are incorporated into the noise estimation."/> + <param name="upper_x" optional="true" type="float" label="upper limit for the x intercept" + help="If not set, it defaults to maximum mass in the mass spectrum."/> + <param name="lower_x" optional="true" type="float" label="lower limit for the x intercept" + help="If not set, it defaults to minimum mass in the mass spectrum."/> + </xml> + + <xml name="histnoise_param"> + <param name="input_file" type="data" format="tabular" label="Input data" + help= "Input data frame, first column is mass, second column is intensity"/> + <param name="SN" type="float" label="signal-to-noise threshold" value="0" + help= "A numeric value for situations where a predefined noise value is desired, default is 0"/> + <param name="bin" type="float" label="bindwidth of the histogram" value="0.01" + help= "A numeric value determining the binwidth of the histogram, default is 0.01"/> + </xml> + + <xml name="noise_threshold_params"> + <param name="sn_ratio" type="float" label="SN ratio" value="6" + help= "Noise multiplier. Recommended value is 6."/> + <param name="kmdn" type="float" label="Estimated noise" value="0" + help= "Estimated noise, either from the KMDNoise or HistNoise function."/> + </xml> + + <xml name="snplot_param"> + <param name="input_file" type="data" format="tabular" label="Input data" + help= "Input data frame, first column is mass, second column is intensity"/> + <param name="cut" type="float" label="cut" value="0" + help= "A numeric value of the intensity cut value being investigated"/> + <param name="mass" type="float" label="mass" value="300" + help= "A numeric value setting a centerpoint to look at the mass spectrum"/> + <param name="window_x" type="float" label="window.x" value="0.5" + help= "A numeric value setting the +/- range around the mass centerpoint, default is 0.5"/> + <param name="window_y" type="float" label="window.y" value="10" + help= "A numeric value setting the y axis value for the plot, determined by multiplying the cut by this value"/> + </xml> + + <xml name="ionmode_param"> + <param name="ionmode" type="select" display="radio" label="Ion mode" help= "The ionization mode."> + <option value="neg" >negative</option> + <option value="pos" selected="true">positive</option> + </param> + </xml> + + <xml name="mfassign_param"> + <param name="ppm_err" type="integer" label="ppm_err" + help= "Error tolerance (ppm) for formula assignment" value="3"/> + <expand macro="ionmode_param" /> + <expand macro="noise_threshold_params" /> + <param name="lowMW" type="float" label="Lower limit of molecular mass to be assigned" value="100" + help= "Lower limit of molecular mass to be assigned."/> + <param name="highMW" type="float" label="Upper limit of molecular mass to be assigned" value="1000" + help= "Upper limit of molecular mass to be assigned."/> + </xml> + + <xml name="findrecalseries_param"> + <param name="input_file" type="data" format="tabular" label="Input data" + help= "Recalibration series, output from RecalList"/> + <param name="global_min" type="float" label="Global min" + help= "A lower bound of the instrument m/z range."/> + <param name="global_max" type="float" label="Global max" + help= "A higher bound of the instrument m/z range."/> + <param name="number_of_combinations" type="integer" label="Number of combinations" + help= "Combinations of how many series should be computed." value="5"/> + <param name="abundance_score_threshold" type="float" label="Abundance score threshold" value="100" + help= "A threshold for filtering abundance score parameter. The series with higher values are better."/> + <param name="peak_distance_threshold" type="float" label="Peak distance threshold" value="2" + help= "A threshold for the peak distance parameter. The closer this value is to 1, the better."/> + <param name="coverage_threshold" type="integer" label="How many % of the m/z range should be covered." + help= "How many % of the m/z range should be covered." value="90"/> + <param name="fill_series" type="boolean" truevalue="TRUE" falsevalue="FALSE" label="Whether to return top 10 unique series (TRUE) or series only from the best combination." + help= "If TRUE, top 10 unique series will be returned, otherwise only the series from the best + combination will be returned." value="false"/> + </xml> + + <xml name="recal_param"> + <param name="input_file" type="data" format="tabular" label="Input data (Output from MFAssign)" + help= "Input data frame, the output from MFAssign or MFAssignCHO"/> + <param name="series" type="data" format="tabular" label="Calibration series (Output from RecalList)" + help= "Calibration series (Output from RecalList). At maximum the first 10 rows are used."/> + <param name="peaks" type="data" format="tabular" label="Peaks dataframe (Mono from IsoFiltR)" + help= "Peaks data frame, the Mono output from IsoFiltR"/> + <param name="isopeaks" type="data" format="tabular" label="Isopeaks dataframe (Iso from IsoFiltR)" + help= "Isopeaks data frame, the Mono output from IsoFiltR"/> + <expand macro="ionmode_param" /> + <expand macro="noise_threshold_params" /> + <param name="mzRange" type="float" label="Mass windows used for the segmented recalibration" value="30" + help= "Mass windows used for the segmented recalibration"/> + <param name="step_O" type="float" label="Number of oxygen steps for formula extension" value="3" + help= "Number of oxygen steps for formula extension"/> + <param name="step_H2" type="float" label="Number of H2 steps for formula extension" value="5" + help= "Number of H2 steps for formula extension"/> + <param name="CalPeak" type="float" label="Maximum allowed recalibrant peaks per mzRange defined segment" value="150" help= "Maximum allowed recalibrant peaks per mzRange defined segment"/> + + </xml> + + <xml name="isofiltr_param"> + <param name="peaks" type="data" format="tabular" label="Input Peak Data" + help="The input data frame containing abundance and peak mass."/> + <param name="SN" type="float" value="0" label="Signal-to-Noise Ratio" + help="Sets the noise cut for the data; peaks below this value will not be evaluated."/> + <param name="Carbrat" type="float" value="60" min="5" label="Maximum 13C/12C Ratio" + help="Sets the maximum allowed ratio for matching 13C isotopes."/> + <param name="Sulfrat" type="float" value="30" label="Maximum 34S/32S Ratio" + help="Sets the maximum allowed ratio for matching 34S isotopes."/> + <param name="Sulferr" type="float" value="5" label="Maximum Error for 34S Matching (ppm)" + help="Sets the maximum allowed error (ppm) for 34S mass matching."/> + <param name="Carberr" type="float" value="5" label="Maximum Error for 13C Matching (ppm)" + help="Sets the maximum allowed error (ppm) for 13C mass matching."/> + </xml> + + <xml name="citations"> + <citations> + <citation type="doi">10.1016/j.envres.2020.110114</citation> + </citations> + </xml> + +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mfassignr_findRecalSeries.xml Fri Sep 13 10:08:49 2024 +0000 @@ -0,0 +1,64 @@ +<tool id="mfassignr_findRecalSeries" name="MFAssignR FindRecalSeries" version="@TOOL_VERSION@+galaxy0" profile="23.0"> + <description>Selects most suitable series for recalibration</description> + <macros> + <import>macros.xml</import> + <import>help.xml</import> + </macros> + <edam_topics> + <edam_topic>topic_3172</edam_topic> + </edam_topics> + <edam_operations> + <edam_operation>operation_3627</edam_operation> + </edam_operations> + <expand macro="creator" /> + <expand macro="refs" /> + + <expand macro="requirements" /> + <command detect_errors="exit_code"><![CDATA[ + Rscript -e 'packageVersion("MFAssignR")' && + Rscript '${mfassignr_findrecalseries}' + ]]> + </command> + <configfiles> + <configfile name="mfassignr_findrecalseries"><![CDATA[ + library(dplyr) + df <- read.table("$input_file", header=TRUE, sep="\t") + result <- MFAssignR::FindRecalSeries( + df = df, + global_min = $global_min, + global_max = $global_max, + number_of_combinations = $number_of_combinations, + abundance_score_threshold = $abundance_score_threshold, + peak_distance_threshold = $peak_distance_threshold, + coverage_threshold = $coverage_threshold, + fill_series = $fill_series + ) |> dplyr::rename(Series = series) + + write.table(result, file="$final_series", sep="\t", row.names=FALSE) + ]]></configfile> + </configfiles> + <inputs> + <expand macro="findrecalseries_param"/> + </inputs> + <outputs> + <data name="final_series" format="tabular" label="Final recalibration series"/> + </outputs> + <tests> + <test> + <param name="input_file" value="recallist/recal_series.tabular"/> + <param name="global_min" value="100"/> + <param name="global_max" value="500"/> + <param name="abundance_score_threshold" value="50"/> + <param name="number_of_combinations" value="3"/> + <param name="coverage_threshold" value="50"/> + <param name="fill_series" value="TRUE"/> + <output name="final_series" file="findrecalseries/selected_series.tabular"/> + </test> + </tests> + <help> + @FINDRECALSERIES_HELP@ + + @GENERAL_HELP@ + </help> + <expand macro="citations"/> +</tool>
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/findrecalseries/selected_series.tabular Fri Sep 13 10:08:49 2024 +0000 @@ -0,0 +1,6 @@ +"Series" "total_abundance" "total_series_length" "peak_proximity" "peak_distance_proximity" "series_id" "sum_score" +"O_H_7" 437.136255030871 504.562 129.612788237483 2723.59808058946 "O_H_7 O2_H_6 O2_H_11" 3794.90912385781 +"O2_H_6" 437.136255030871 504.562 129.612788237483 2723.59808058946 "O_H_7 O2_H_6 O2_H_11" 3794.90912385781 +"O2_H_11" 437.136255030871 504.562 129.612788237483 2723.59808058946 "O_H_7 O2_H_6 O2_H_11" 3794.90912385781 +"O4_H_11" 943.304144088114 392.438 134.36084248065 1826.47532994759 "O2_H_6 O2_H_11 O4_H_11" 3296.57831651636 +"O3_H_12" 330.037060987448 364.407 135.12153276257 1826.47538570915 "O2_H_6 O3_H_12 O2_H_11" 2656.04097945917
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/mfassign/unambig.tabular Fri Sep 13 10:08:49 2024 +0000 @@ -0,0 +1,1357 @@ +"exp_mass" "abundance" "RT" "formula" "class" "group" "C" "H" "O" "N" "S" "P" "E" "S34" "N15" "D" "Cl" "Fl" "Cl37" "Br" "Br81" "I" "M" "NH4" "POE" "NOE" "Z" "neutral_mass" "theor_mass" "err_ppm" "AE_ppm" "NM" "KM" "KMD" "DBE" "O_C" "H_C" "DBEO" "max_LA" "actual_LA" "rule_13" "max_H" "H_test" "C13_mass" "C13_abund" "C13_RT" "C13_mass2" "C13_abund2" "C13_RT2" "S34_mass" "S34_abund" "S34_RT" "tag" +113.059668300037 34089624.9593056 175.588810777774 "C6H8O2" "O2" "CHO" 6 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 112.052391847877 113.05970595196 -0.336020698653698 0.34 113 112.933424864385 0.0665751356149684 3 0.333333333333333 1.33333333333333 1 8.61941765383077 8 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +113.059750299613 109164662.210703 129.616524856628 "C6H8O2" "O2" "CHO" 6 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 112.052473847453 113.05970595196 0.395775760048756 0.4 113 112.9335067724 0.0664932276004322 3 0.333333333333333 1.33333333333333 1 8.61941765383077 8 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +115.038996485973 95204343.6149802 126.124561596817 "C5H6O3" "O3" "CHO" 5 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.031720033813 115.03897051046 0.227791995104014 0.23 115 114.910542914786 0.0894570852138941 3 0.6 1.2 0 8.77166877371538 8 0.9 12 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +115.054231533359 97316198.4500411 486.860812934674 "C9H6" "" "CH" 9 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.046955081199 115.05422664356 0.0428753139246947 0.04 115 114.925760950582 0.0742390494179119 7 0 0.666666666666667 7 8.77284232241538 9 1 20 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +115.075265540226 23920192.6144326 167.40968733339 "C6H10O2" "O2" "CHO" 6 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.067989088066 115.07535601576 -0.793171990951019 0.79 115 114.946771470689 0.0532285293108856 2 0.333333333333333 1.66666666666667 0 8.77446765873846 8 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +115.075431411708 75254335.0387775 255.255342064005 "C6H10O2" "O2" "CHO" 6 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.068154959548 115.07535601576 0.660972801872154 0.66 115 114.946937156958 0.0530628430424684 2 0.333333333333333 1.66666666666667 0 8.77446765873846 8 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +117.054617173705 106351841.6822 604.088170928428 "C5H8O3" "O3" "CHO" 5 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.047340721545 117.05462057426 -0.0293031702982305 0.03 117 116.923912942451 0.0760870575485342 2 0.6 1.6 -1 8.92671877862308 8 0.9 12 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +117.069572629504 63116320.3841112 386.001176 "C9H8" "" "CH" 9 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.062296177344 117.06987670736 -2.61995381804255 2.62 117 116.938851698855 0.0611483011450815 6 0 0.888888888888889 6 8.92789232732308 9 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +117.069742846604 59916324.7610906 448.183657284805 "C9H8" "" "CH" 9 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.062466394444 117.06987670736 -1.15335095102569 1.15 117 116.939021725889 0.0609782741110223 6 0 0.888888888888889 6 8.92789232732308 9 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +117.070083035453 65132525.6124874 525.247553400879 "C9H8" "" "CH" 9 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.062806583293 117.06987670736 1.77772793088697 1.78 117 116.93936153488 0.0606384651199363 6 0 0.888888888888889 6 8.92789232732308 9 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +119.049041072813 31036054.9520427 745.850153780004 "C8H6O" "O" "CHO" 8 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 118.041764620653 119.04914126586 -0.848793198965757 0.85 119 118.916109850016 0.0838901499836311 6 0.125 0.75 5 9.08014344720769 9 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +119.085478343665 331652044.4 445.799815387253 "C9H10" "" "CH" 9 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 118.078201891505 119.08552677116 -0.410130694969878 0.41 119 118.952506434686 0.047493565313772 5 0 1.11111111111111 5 9.08294233223077 9 1 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.049879260367 25057828.0730095 441.740553989843 "C11H8O4" "O4" "CHO" 11 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.042602808207 205.04953519656 1.68623514032023 1.69 205 204.820918733354 0.179081266645653 8 0.363636363636364 0.727272727272727 4 15.6955583649538 15 1 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.085738556457 102562977.431735 386.446023339119 "C12H12O3" "O3" "CHO" 12 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.078462104297 205.08592070186 -0.892526340792066 0.89 205 204.856737988634 0.143262011366033 7 0.25 1 4 15.6983572499769 15 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.085739395504 43556549.4586266 509.453986950212 "C12H12O3" "O3" "CHO" 12 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.078462943344 205.08592070186 -0.888414942944934 0.89 205 204.856738826744 0.143261173255922 7 0.25 1 4 15.6983572499769 15 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.085741375682 92228815.2568331 794.150402331336 "C12H12O3" "O3" "CHO" 12 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.078464923522 205.08592070186 -0.878711911453422 0.88 205 204.856740804711 0.143259195288977 7 0.25 1 4 15.6983572499769 15 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.190034324818 44586969.8169834 620.327888224073 "C19H24O" "O" "CHO" 19 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.182757872658 269.18999184006 0.158417186656811 0.16 269 268.889454327659 0.110545672341175 8 0.0526315789473684 1.26315789473684 7 20.6294396452231 20 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +121.064839051124 31578079.5835462 670.934855605503 "C8H8O" "O" "CHO" 8 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.057562598964 121.06479132966 0.397488196219781 0.4 121 120.929656970296 0.0703430297035226 5 0.125 1 4 9.23519345211538 9 1 18 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.158277263762 52116534.0735626 724.601578726955 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.151000811602 205.15869171246 -2.03010857833722 2.03 205 204.92919569857 0.0708043014296322 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +123.044127955122 144603757.515597 250.51457571322 "C7H6O2" "O2" "CHO" 7 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.036851502962 123.04405588816 0.590534425490025 0.59 123 122.906735782622 0.0932642173778788 5 0.285714285714286 0.857142857142857 3 9.387444572 9 1 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +123.044311353059 220145401.346585 309.739054082458 "C7H6O2" "O2" "CHO" 7 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.037034900899 123.04405588816 2.09333911796511 2.09 123 122.906918975775 0.0930810242246451 5 0.285714285714286 0.857142857142857 3 9.387444572 9 1 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +123.044312115776 22600448.3130038 504.432808814696 "C7H6O2" "O2" "CHO" 7 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.037035663616 123.04405588816 2.09958898623494 2.1 123 122.906919737641 0.0930802623593081 5 0.285714285714286 0.857142857142857 3 9.387444572 9 1 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +123.08040073282 127628556.180105 447.129013430195 "C8H10O" "O" "CHO" 8 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.07312428066 123.08044139346 -0.33308429066689 0.33 123 122.942968057813 0.0570319421874927 4 0.125 1.25 3 9.39024345702308 9 1 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +123.080583711079 104471043.938755 363.036453996828 "C8H10O" "O" "CHO" 8 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.073307258919 123.08044139346 1.16583733324 1.17 123 122.943150831756 0.0568491682436445 4 0.125 1.25 3 9.39024345702308 9 1 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +123.080584214953 44809816.961203 519.229828471245 "C8H10O" "O" "CHO" 8 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.073307762793 123.08044139346 1.16996496300141 1.17 123 122.943151335068 0.056848664932275 4 0.125 1.25 3 9.39024345702308 9 1 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +123.116871592357 234383113.187024 558.931056651587 "C9H14" "" "CH" 9 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.109595140197 123.11682689876 0.366012162707924 0.37 123 122.979398193662 0.020601806338064 3 0 1.55555555555556 3 9.39304234204615 9 1 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +125.023382532151 143247458.216515 331.730487472646 "C6H4O3" "O3" "CHO" 6 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.016106079991 125.02332044666 0.500624418650638 0.5 125 124.883780306309 0.116219693691406 5 0.5 0.666666666666667 2 9.53969569188462 9 0.9 14 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +125.059595214589 45273253.424549 335.952980559513 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052318762429 125.05970595196 -0.892666675701787 0.89 125 124.919952553342 0.080047446658142 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +125.059596220818 21273474.6976777 545.163897638413 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052319768658 125.05970595196 -0.884555340912615 0.88 125 124.919953558447 0.0800464415527102 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +125.059782634153 42725084.1665631 277.144304693799 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052506181993 125.05970595196 0.618143037631748 0.62 125 124.920139763631 0.0798602363685035 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +125.059782634211 54970915.195144 235.892572801366 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052506182051 125.05970595196 0.618143505245623 0.62 125 124.920139763689 0.0798602363105516 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +125.096198635223 151948609.152091 488.211535098533 "C8H12O" "O" "CHO" 8 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.088922183063 125.09609145726 0.863719025976379 0.86 125 124.956515102269 0.0434848977306075 3 0.125 1.5 2 9.54529346193077 9 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +273.205847617233 99490821.68 604.236941486458 "C15H28O4" "O4" "CHO" 15 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.198571165073 273.20603583456 -0.691470664866251 0.69 273 272.900783527076 0.0992164729240699 2 0.266666666666667 1.86666666666667 -2 20.9383661063385 19 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +207.174206289604 23660012.249918 822.802023798611 "C14H22O" "O" "CHO" 14 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.166929837444 207.17434177626 -0.657169683388142 0.66 207 206.942873720053 0.0571262799473402 4 0.0714285714285714 1.57142857142857 3 15.8590050249308 15 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.044265184133 68294477.6113937 237.124249409052 "C10H8O5" "O5" "CHO" 10 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.036988731973 209.04444981886 -0.887509130686923 0.89 209 208.810844490114 0.189155509886319 7 0.5 0.8 2 16.0028594897462 15 0.9 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +275.113079053009 45686645.1654632 221.521345551286 "C12H18O7" "O7" "CHO" 12 18 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.105802600849 275.11252938246 2.00532255732312 2.01 275 274.805885331192 0.194114668807629 4 0.583333333333333 1.5 -3 21.0850194561769 19 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +127.075190047638 37977965.0602011 343.491111578588 "C7H10O2" "O2" "CHO" 7 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.067913595478 127.07535601576 -1.3164977294485 1.32 127 126.933296755194 0.0667032448062059 3 0.285714285714286 1.42857142857143 1 9.69754458181539 9 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +127.075382018668 314289366.585067 228.285989245097 "C7H10O2" "O2" "CHO" 7 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.068105566508 127.07535601576 0.206260797447328 0.21 127 126.933488511867 0.0665114881327753 3 0.285714285714286 1.42857142857143 1 9.69754458181539 9 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +127.075574244373 123543197.168938 277.884007659833 "C7H10O2" "O2" "CHO" 7 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.068297792213 127.07535601576 1.73103481855038 1.73 127 126.933680522931 0.066319477068717 3 0.285714285714286 1.42857142857143 1 9.69754458181539 9 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +129.054679883577 95215659.3177834 153.543385978679 "C6H8O3" "O3" "CHO" 6 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.047403431417 129.05462057426 0.463182504449292 0.46 129 128.910576275098 0.0894237249019625 3 0.5 1.33333333333333 0 9.8497957017 9 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +129.054876865156 58301382.5652215 197.518928407276 "C6H8O3" "O3" "CHO" 6 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.047600412996 129.05462057426 2.00152830023996 2 129 128.910773036726 0.0892269632743705 3 0.5 1.33333333333333 0 9.8497957017 9 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +129.069831785863 90089707.2902013 500.357836152438 "C10H8" "" "CH" 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.062555333703 129.06987670736 -0.350777765637091 0.35 129 128.925711258635 0.0742887413654216 7 0 0.8 7 9.8509692504 10 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +129.09108390255 65039733.0336424 412.019847053085 "C7H12O2" "O2" "CHO" 7 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.08380745039 129.09100607956 0.607594289572747 0.61 129 128.946939645018 0.053060354981767 2 0.285714285714286 1.71428571428571 0 9.85259458672308 9 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.116885382019 453904054.617405 751.020762434126 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.109608929859 209.11722082946 -1.61187867640441 1.61 209 208.883383599638 0.116616400362034 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +131.049376883118 239867231.468713 453.378981352382 "C9H6O" "O" "CHO" 9 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.042100430958 131.04914126586 1.81185367829751 1.81 131 130.90304597815 0.0969540218504505 7 0.111111111111111 0.666666666666667 6 10.0032203702846 10 1 20 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +131.070314874347 106376872.599584 168.386514376759 "C6H10O3" "O3" "CHO" 6 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.063038422187 131.07027063806 0.340114205531027 0.34 131 130.923960589831 0.0760394101694999 2 0.5 1.66666666666667 -1 10.0048457066077 9 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +131.08562072349 309161224.4 455.018911571908 "C10H10" "" "CH" 10 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.07834427133 131.08552677116 0.722274952966562 0.72 131 130.939249348326 0.0607506516743967 6 0 1 6 10.0060192553077 10 1 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +133.064927298151 137227395.328169 439.812834875307 "C9H8O" "O" "CHO" 9 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 132.057650845991 133.06479132966 1.02961464282799 1.03 133 132.916345811583 0.0836541884169719 6 0.111111111111111 0.888888888888889 5 10.1582703751923 10 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.153409809934 64406547.3757116 501.296668655706 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146133357774 209.15360633476 -0.944167555932363 0.94 209 208.91986724405 0.0801327559495348 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +135.044116878167 250396932.561756 415.727885500646 "C8H6O2" "O2" "CHO" 8 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.036840426007 135.04405588816 0.455024206826155 0.46 135 134.893325410833 0.106674589167284 6 0.25 0.75 4 10.3105214950769 10 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.153410196832 59697722.3276611 538.893028706297 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146133744672 209.15360633476 -0.942308773581392 0.94 209 208.919867630516 0.0801323694835503 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +135.044327465856 52820365.8502932 435.076729817868 "C8H6O2" "O2" "CHO" 8 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.037051013696 135.04405588816 2.0261389962216 2.03 135 134.893535763378 0.106464236622372 6 0.25 0.75 4 10.3105214950769 10 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.153411005601 76287092.3270738 646.563770812285 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146134553441 209.15360633476 -0.938423187372326 0.94 209 208.919868438382 0.0801315616176339 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.153411005834 39378925.315382 685.223531326954 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146134553674 209.15360633476 -0.938422067959789 0.94 209 208.919868438615 0.0801315613849169 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.189946592555 30959969.1419188 743.383461332058 "C14H24O" "O" "CHO" 14 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.182670140395 209.18999184006 -0.21734520442631 0.22 209 208.956363229374 0.0436367706264207 3 0.0714285714285714 1.71428571428571 2 16.0140550298385 15 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +211.059857416649 213713984.166629 650.755189489761 "C10H10O5" "O5" "CHO" 10 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.052580964489 211.06009988266 -1.15431102946017 1.15 211 210.824186094336 0.175813905663603 6 0.5 1 1 16.1579094946538 15 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +211.096069261236 36884470.7095152 265.9349812 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.088792809076 211.09648538796 -1.98071833545636 1.98 211 210.860357504454 0.139642495545758 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +375.1643322 139211582.372844 465.572975817896 "C17H26O9" "O9" "CHO" 17 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.15705574784 375.16495888226 -1.674917659137 1.67 375 374.745420355103 0.254579644896978 5 0.529411764705882 1.52941176470588 -4 28.7813601869308 26 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +211.096482130755 130280891.256166 451.542608754119 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.089205678595 211.09648538796 -0.0155039141506633 0.02 211 210.860769912959 0.139230087040573 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +137.096008386905 121486409.847979 533.108751070258 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.088731934745 137.09609145726 -0.610413175452972 0.61 137 136.942925759181 0.0570742408186788 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +137.096008386934 26683353.6318598 581.90835682093 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.088731934774 137.09609145726 -0.610412962429007 0.61 137 136.94292575921 0.0570742407897171 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +137.0962229778 119118279.112019 398.294593659563 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.08894652564 137.09609145726 0.966430730538419 0.97 137 136.943140110462 0.0568598895377761 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +137.096223261009 147335204.644783 413.032024460159 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.088946808849 137.09609145726 0.968511786415546 0.97 137 136.943140393355 0.0568596066450198 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +137.13241888231 32995948.6900395 507.156906556377 "C10H16" "" "CH" 10 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.12514243015 137.13247696256 -0.426668056780552 0.43 137 136.979295598302 0.0207044016981115 3 0 1.6 3 10.4711692700308 10 1 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +137.132419395447 54109538.927762 625.887607980639 "C10H16" "" "CH" 10 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.125142943287 137.13247696256 -0.422898457690703 0.42 137 136.979296110866 0.0207038891340972 3 0 1.6 3 10.4711692700308 10 1 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +137.132634373636 58522434.5701136 519.204634344393 "C10H16" "" "CH" 10 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.125357921476 137.13247696256 1.15636850037891 1.16 137 136.979510849008 0.0204891509916649 3 0 1.6 3 10.4711692700308 10 1 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +139.03868912953 93642373.9822843 198.160451758098 "C7H6O3" "O3" "CHO" 7 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.03141267737 139.03897051046 -2.03852821990846 2.04 139 138.883437287134 0.116562712865971 5 0.428571428571429 0.857142857142857 2 10.6178226198692 10 0.9 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +139.075436413401 27703950.87 195.286928377435 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068159961241 139.07535601576 0.582303994073164 0.58 139 138.92014353866 0.0798564613404267 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +139.075437251552 141237185.8 369.427937860279 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068160799392 139.07535601576 0.588374550011598 0.59 139 138.920144375875 0.0798556241253436 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +139.075438077895 57752563.91 566.652842430422 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068161625735 139.07535601576 0.594359583171058 0.59 139 138.920145201295 0.0798547987050142 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +139.075657338995 192387836.729245 390.306397043681 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068380886835 139.07535601576 2.18242028375673 2.18 139 138.920364217566 0.0796357824339395 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +139.111759045347 127495826.297079 446.8843171 "C9H14O" "O" "CHO" 9 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.104482593187 139.11174152106 0.126891514740091 0.13 139 138.95642561243 0.0435743875697767 3 0.111111111111111 1.55555555555556 2 10.6234203899154 10 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +139.111759327331 134673995.976467 506.132405282668 "C9H14O" "O" "CHO" 9 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.104482875171 139.11174152106 0.128933330899438 0.13 139 138.956425894099 0.0435741059006318 3 0.111111111111111 1.55555555555556 2 10.6234203899154 10 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +139.148095860121 111417571.230536 677.7778826 "C10H18" "" "CH" 10 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.140819407961 139.14812702636 -0.225612090017499 0.23 139 138.992721853192 0.00727814680774941 2 0 1.8 2 10.6262192749385 10 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +141.018241488543 52646876.1278685 699.681460255621 "C6H4O4" "O4" "CHO" 6 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.010965036383 141.01823506896 0.0458505732061958 0.05 141 140.860779260298 0.139220739701557 5 0.666666666666667 0.666666666666667 1 10.7700737397538 10 0.9 14 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +141.018241488616 221169424.479233 679.2248903 "C6H4O4" "O4" "CHO" 6 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.010965036456 141.01823506896 0.0458510947036953 0.05 141 140.860779260371 0.139220739628627 5 0.666666666666667 0.666666666666667 1 10.7700737397538 10 0.9 14 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +141.054554284737 56302298.7856748 141.519088135316 "C7H8O3" "O3" "CHO" 7 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.047277832577 141.05462057426 -0.47333674743647 0.47 141 140.8970515093 0.102948490700186 4 0.428571428571429 1.14285714285714 1 10.7728726247769 10 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +141.054650141006 69187269.1624679 165.984393820422 "C7H8O3" "O3" "CHO" 7 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.047373688846 141.05462057426 0.21111960352537 0.21 141 140.897147258535 0.102852741465171 4 0.428571428571429 1.14285714285714 1 10.7728726247769 10 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +141.054650141064 41752642.368741 182.696103294791 "C7H8O3" "O3" "CHO" 7 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.047373688904 141.05462057426 0.211120017733043 0.21 141 140.897147258593 0.102852741407219 4 0.428571428571429 1.14285714285714 1 10.7728726247769 10 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +141.069714774956 51943639.8174782 563.513423650856 "C11H8" "" "CH" 11 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.062438322796 141.06987670736 -1.156144402105 1.16 141 140.91219507118 0.0878049288200202 8 0 0.727272727272727 8 10.7740461734769 11 1 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +141.09107540126 309797966.080234 342.171720286004 "C8H12O2" "O2" "CHO" 8 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.0837989491 141.09100607956 0.494858795453523 0.49 141 140.933531846018 0.0664681539821572 3 0.25 1.5 1 10.7756715098 10 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +141.127515919829 48777044.0862291 540.491333649987 "C9H16O" "O" "CHO" 9 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.120239467669 141.12739158486 0.88734482237398 0.89 141 140.969931674778 0.0300683252217482 2 0.111111111111111 1.77777777777778 1 10.7784703948231 10 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +143.033758803031 54276603.4583295 176.179689912305 "C6H6O4" "O4" "CHO" 6 6 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.026482350871 143.03388513276 -0.889480094898184 0.89 143 142.874046030147 0.125953969852702 4 0.666666666666667 1 0 10.9251237446615 10 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +143.070445649753 47817436.5269185 213.692446854275 "C7H10O3" "O3" "CHO" 7 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.063169197593 143.07027063806 1.23192868339415 1.23 143 142.910691912009 0.0893080879914976 3 0.428571428571429 1.42857142857143 0 10.9279226296846 10 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +143.07067556283 58468031.99 264.175112487023 "C7H10O3" "O3" "CHO" 7 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.06339911067 143.07027063806 2.85031030171018 2.85 143 142.910921568362 0.0890784316375175 3 0.428571428571429 1.42857142857143 0 10.9279226296846 10 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +143.106277647876 31398572.9369873 580.655545962467 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099001195716 143.10665614336 -2.66360411273216 2.66 143 142.946483899802 0.0535161001977258 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +143.106506817917 33159113.7737734 431.004966761546 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099230365757 143.10665614336 -1.05085328484991 1.05 143 142.94671281395 0.0532871860500279 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +143.106736833058 51120590.401711 501.8730638 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099460380898 143.10665614336 0.567839580663789 0.57 143 142.946942572254 0.0530574277459834 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +143.106747317844 28902133.6749628 299.826531825435 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099470865684 143.10665614336 0.641624373706377 0.64 143 142.946953045333 0.0530469546673942 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +145.049414812923 72206024.2019475 144.940445764739 "C6H8O4" "O4" "CHO" 6 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.042138360763 145.04953519656 -0.835752914754815 0.84 145 144.887451340532 0.112548659468388 3 0.666666666666667 1.33333333333333 -1 11.0801737495692 10 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +145.0495582 28317215.6437765 162.029785353233 "C6H8O4" "O4" "CHO" 6 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.04228174784 145.04953519656 0.159699219848826 0.16 145 144.887594567501 0.112405432498662 3 0.666666666666667 1.33333333333333 -1 11.0801737495692 10 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +145.0647978 22516500.1450622 402.155821632222 "C10H8O" "O" "CHO" 10 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.05752134784 145.06479132966 0.0449149751889663 0.04 145 144.902817150828 0.0971828491721851 7 0.1 0.8 6 11.0813472982692 11 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +145.064798137177 119032218.236839 435.122801061307 "C10H8O" "O" "CHO" 10 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.057521685017 145.06479132966 0.0472555470669341 0.05 145 144.902817487628 0.0971825123716599 7 0.1 0.8 6 11.0813472982692 11 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +145.064798431228 522190848.976893 520.943526484276 "C10H8O" "O" "CHO" 10 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.057521979068 145.06479132966 0.0492967524676083 0.05 145 144.902817781351 0.0971822186490101 7 0.1 0.8 6 11.0813472982692 11 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +145.085665842362 126609199.374696 211.535981088847 "C7H12O3" "O3" "CHO" 7 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.078389390202 145.08592070186 -1.76889469044267 1.77 145 144.923661891747 0.0763381082527133 2 0.428571428571429 1.71428571428571 -1 11.0829726345923 10 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.106878113419 96307109.874889 382.557576263478 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.099601661259 217.10705007406 -0.795747144789024 0.8 217 216.864454633775 0.135545366225216 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +145.101146559638 58819584.3255162 594.702052264201 "C11H12" "" "CH" 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.093870107478 145.10117683496 -0.210108327073634 0.21 145 144.939125323116 0.0608746768839126 6 0 1.09090909090909 6 11.0841461832923 11 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +145.101147975532 47590896.2262216 887.787317180424 "C11H12" "" "CH" 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.093871523372 145.10117683496 -0.20028213340544 0.2 145 144.939126737429 0.0608732625709081 6 0 1.09090909090909 6 11.0841461832923 11 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +145.101380561463 135017622.482129 476.172319403296 "C11H12" "" "CH" 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.094104109303 145.10117683496 1.41384343420507 1.41 145 144.939359063653 0.060640936347454 6 0 1.09090909090909 6 11.0841461832923 11 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +289.164350520746 165842754.302961 464.254558173034 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157074068586 289.16456495156 -0.744145583512232 0.74 289 288.84146702368 0.158532976319805 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +391.159539171341 46342665.2913125 456.968384070374 "C17H26O10" "O10" "CHO" 17 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.152262719181 391.15987350456 -0.856930103756844 0.86 391 390.722766935445 0.277233064554707 5 0.588235294117647 1.52941176470588 -5 30.0117382348 27 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +147.080316009467 32515653.5365925 377.248025738623 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073039557307 147.08044139346 -0.858365057567409 0.86 147 146.916084814656 0.0839151853436704 6 0.1 1 5 11.2363973031769 11 1 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.143372287694 35026024.3619956 613.1058911 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095835534 217.14343557936 -0.292832466344037 0.29 217 216.900908058329 0.0990919416712188 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.158400021856 82857738.3170458 453.11082261837 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.151123569696 217.15869171246 -1.34947530775757 1.35 217 216.915919012389 0.0840809876114292 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +147.116706878527 330206544.296487 527.152250884147 "C11H14" "" "CH" 11 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.109430426367 147.11682689876 -0.821440701315792 0.82 147 146.952435049347 0.0475649506531681 5 0 1.27272727272727 5 11.2391961882 11 1 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +149.023086628907 58943410.2511576 345.981131053217 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.015810176747 149.02332044666 -1.57968093209657 1.58 149 148.856686119067 0.143313880933249 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.15883112572 30164608.3873574 684.50176552318 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.15155467356 217.15869171246 0.64497921475405 0.64 217 216.916349634878 0.083650365121855 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +219.065043895505 75234599.475688 474.6673714 "C12H10O4" "O4" "CHO" 12 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.057767443345 219.06518526036 -0.648290848194573 0.65 219 218.820433910455 0.17956608954492 8 0.333333333333333 0.833333333333333 4 16.7736852929385 16 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +219.101161038611 180869951.168303 459.759590976443 "C13H14O3" "O3" "CHO" 13 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.093884586451 219.10157076566 -1.87867280084663 1.88 219 218.856510724836 0.143489275163574 7 0.230769230769231 1.07692307692308 4 16.7764841779615 16 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +149.059468904565 95433131.65 713.827397551537 "C9H8O2" "O2" "CHO" 9 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.052192452405 149.05970595196 -1.60110695466895 1.6 149 148.893027769951 0.10697223004928 6 0.222222222222222 0.888888888888889 4 11.3886484230615 11 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +149.059955264357 195571085.828924 304.437950444062 "C9H8O2" "O2" "CHO" 9 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.052678812197 149.05970595196 1.68394384361741 1.68 149 148.893513586669 0.10648641333097 6 0.222222222222222 0.888888888888889 4 11.3886484230615 11 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +293.102438823963 38068599.099451 514.793304632014 "C15H16O6" "O6" "CHO" 15 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.095162371803 293.10196469636 1.62319567076438 1.62 293 292.775158022317 0.224841977683411 8 0.4 1.06666666666667 2 22.4688221726308 21 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +149.132268466222 98633196.4778132 564.298377943479 "C11H16" "" "CH" 11 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.124992014062 149.13247696256 -1.40757029016571 1.41 149 148.965746042967 0.0342539570331724 4 0 1.45454545454545 4 11.3942461931077 11 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +149.132268748331 97447602.3583125 636.812500542579 "C11H16" "" "CH" 11 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.124992296171 149.13247696256 -1.40566575405748 1.41 149 148.965746324761 0.0342536752391993 4 0 1.45454545454545 4 11.3942461931077 11 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +149.132512576788 69359567.3505994 523.5722447 "C11H16" "" "CH" 11 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.125236124628 149.13247696256 0.240433223553901 0.24 149 148.965989880957 0.0340101190432165 4 0 1.45454545454545 4 11.3942461931077 11 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.044088666964 25982902.0733458 436.176308227036 "C11H8O5" "O5" "CHO" 11 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.036812214804 221.04444981886 -1.64132488732402 1.64 221 220.797268862842 0.202731137157684 8 0.454545454545455 0.727272727272727 3 16.9259364128231 16 0.9 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.05908160587 23298518.2055736 192.766480173336 "C15H8O2" "O2" "CHO" 15 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.05180515371 221.05970595196 -2.83726865848928 2.84 221 220.812245060499 0.187754939501218 12 0.133333333333333 0.533333333333333 10 16.9271099615231 17 1 32 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +151.075099630601 47595785.96 518.9406363 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.067823178441 151.07535601576 -1.70846190468653 1.71 151 150.906407824711 0.0935921752887907 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +151.075347279301 41331243.4012657 184.975019884412 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068070827141 151.07535601576 -0.0582166409304082 0.06 151 150.906655196884 0.0933448031155137 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +151.075347569279 149232236.3192 276.497911683643 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068071117119 151.07535601576 -0.0562843312087163 0.06 151 150.906655486539 0.093344513461318 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +295.153420150002 57628404.6888047 605.529344123011 "C16H22O5" "O5" "CHO" 16 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.146143697842 295.15400026546 -1.97220147353452 1.97 295 294.823849204284 0.176150795715671 6 0.3125 1.375 1 22.6266710625615 21 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.138050944778 30115889.717357 394.706517993097 "C10H20O5" "O5" "CHO" 10 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.130774492618 221.13835020166 -1.35945045701807 1.36 221 220.891126221537 0.10887377846251 1 0.5 2 -4 16.9331595191923 15 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +151.075349373157 50350545.4073705 598.332146285768 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068072920997 151.07535601576 -0.0442639322431944 0.04 151 150.906657288402 0.0933427115975576 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.189691088034 55544925.3493976 583.4515213 "C15H24O" "O" "CHO" 15 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.182414635874 221.18999184006 -1.36592209913833 1.37 221 220.942708702948 0.0572912970517905 4 0.0666666666666667 1.6 3 16.9371319529154 16 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +153.054619927045 115079348.259547 324.430873173834 "C8H8O3" "O3" "CHO" 8 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.047343474885 153.05462057426 -0.00425666752451206 0 153 152.883717771108 0.116282228892004 5 0.375 1 2 11.6959495478538 11 0.9 18 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +153.054620565435 90123154.5045581 431.164872616436 "C8H8O3" "O3" "CHO" 8 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.047344113275 153.05462057426 -5.80411165550166e-05 0 153 152.883718408785 0.116281591214829 5 0.375 1 2 11.6959495478538 11 0.9 18 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +223.045154148698 28192061.3354649 216.842556782121 "C7H10O8" "O8" "CHO" 7 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.037877696538 223.04484374956 1.3979557956845 1.4 223 222.796099936983 0.203900063017272 3 1.14285714285714 1.42857142857143 -5 17.0798128690308 15 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +223.059460211586 79031904.0654299 372.607584756639 "C11H10O5" "O5" "CHO" 11 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.052183759426 223.06009988266 -2.88072408539051 2.88 223 222.810390025593 0.189609974406892 7 0.454545454545455 0.909090909090909 2 17.0809864177308 16 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +223.059460672288 35254874.83 410.51119880409 "C11H10O5" "O5" "CHO" 11 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.052184220128 223.06009988266 -2.87864933295337 2.88 223 222.810390485781 0.189609514219342 7 0.454545454545455 0.909090909090909 2 17.0809864177308 16 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +223.059466635477 25868613.9464507 1259.57865638608 "C11H10O5" "O5" "CHO" 11 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.052190183317 223.06009988266 -2.85179435722881 2.85 223 222.810396442311 0.189603557688883 7 0.454545454545455 0.909090909090909 2 17.0809864177308 16 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +405.226999159025 100244422.659936 625.841143662361 "C23H32O6" "O6" "CHO" 23 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.219722706865 405.22716520676 -0.410785831692737 0.41 405 404.774519071634 0.225480928365812 8 0.260869565217391 1.39130434782609 2 31.0938375965077 29 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +155.033924738726 22405842.0847452 674.089991552503 "C7H6O4" "O4" "CHO" 7 6 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.026648286566 155.03388513276 0.257137102245852 0.26 155 154.860812473354 0.139187526645998 5 0.571428571428571 0.857142857142857 1 11.8482006677385 11 0.9 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +155.069908709875 71788883.2239949 158.215718526849 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062632257715 155.07027063806 -2.34922758173749 2.35 155 154.896756264479 0.103243735520664 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +155.070193620035 69620753.3314284 215.617277547378 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062917167875 155.07027063806 -0.499912804532321 0.5 155 154.897040856506 0.102959143493877 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +155.070194227939 67174462.1670851 315.894166554833 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062917775779 155.07027063806 -0.495966986177043 0.5 155 154.897041463731 0.102958536268687 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +155.070197002769 26108154.9185399 849.598361705501 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062920550609 155.07027063806 -0.47795595950995 0.48 155 154.897044235463 0.102955764537086 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +155.070453044212 212167384.92872 265.4411157 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.063176592052 155.07027063806 1.18396982346799 1.18 155 154.897299991008 0.10270000899223 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +155.106737838899 163566087.481518 382.644205143201 "C9H14O2" "O2" "CHO" 9 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.099461386739 155.10665614336 0.5301481151192 0.53 155 154.933544269769 0.066455730231155 3 0.222222222222222 1.55555555555556 1 11.8537984377846 11 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +155.106738159445 191589009.854592 460.97811142882 "C9H14O2" "O2" "CHO" 9 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.099461707285 155.10665614336 0.532228238138624 0.53 155 154.933544589957 0.0664554100430621 3 0.222222222222222 1.55555555555556 1 11.8537984377846 11 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +155.106738473722 62381059.1401762 519.261089765303 "C9H14O2" "O2" "CHO" 9 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.099462021562 155.10665614336 0.534267679621769 0.53 155 154.933544903883 0.0664550961169823 3 0.222222222222222 1.55555555555556 1 11.8537984377846 11 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.049497164346 169197942.011102 126.124757498363 "C7H8O4" "O4" "CHO" 7 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.042220712186 157.04953519656 -0.243730278929901 0.24 157 156.874134292797 0.125865707202735 4 0.571428571428571 1.14285714285714 0 12.0032506726462 11 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.08579578477 225758734.949927 202.180021849743 "C8H12O3" "O3" "CHO" 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.07851933261 157.08592070186 -0.800347738685805 0.8 157 156.910392381857 0.089607618142594 3 0.375 1.5 0 12.0060495576692 11 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.085946439803 56159302.737949 415.192612360958 "C8H12O3" "O3" "CHO" 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.078669987643 157.08592070186 0.164903653991525 0.16 157 156.910542868668 0.0894571313323524 3 0.375 1.5 0 12.0060495576692 11 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.085947048667 52988993.89 566.682596236221 "C8H12O3" "O3" "CHO" 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.078670596507 157.08592070186 0.168804660520467 0.17 157 156.910543476852 0.0894565231481863 3 0.375 1.5 0 12.0060495576692 11 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.10127056835 131623983.796894 486.303128790013 "C12H12" "" "CH" 12 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.09399411619 157.10117683496 0.6004932510911 0.6 157 156.925849886156 0.0741501138441834 7 0 1 7 12.0072231063692 12 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.121883176681 52717463.5798564 415.416374694279 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.114606724521 157.12230620716 -2.70974310395552 2.71 157 156.946439478264 0.0535605217357897 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.12214778151 57243691.33 493.985812144826 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.11487132935 157.12230620716 -1.01480178442031 1.01 157 156.946703787633 0.0532962123669165 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.122148071803 20655657.1677769 573.01349986178 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.114871619643 157.12230620716 -1.01294229919857 1.01 157 156.946704077602 0.0532959223980356 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.122412358733 41144737.2170483 552.3621318 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.115135906573 157.12230620716 0.679956958539315 0.68 157 156.946968069427 0.0530319305732121 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +157.122412358791 66574710.6791436 564.486636548962 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.115135906631 157.12230620716 0.679957330115518 0.68 157 156.946968069485 0.0530319305152602 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +159.028711879564 122161110.660506 687.795074582142 "C6H6O5" "O5" "CHO" 6 6 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.021435427404 159.02879975506 -0.556098580808814 0.56 159 158.851138999183 0.14886100081722 4 0.833333333333333 1 -1 12.1555017925308 11 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +159.0287119 298744218.66525 679.0903234 "C6H6O5" "O5" "CHO" 6 6 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.02143544784 159.02879975506 -0.555969256658751 0.56 159 158.851139019596 0.148860980404066 4 0.833333333333333 1 -1 12.1555017925308 11 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +159.065048479517 22354996.8435978 765.77126777271 "C7H10O4" "O4" "CHO" 7 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.057772027357 159.06518526036 -0.865385113639498 0.87 159 158.887435025364 0.112564974636371 3 0.571428571428571 1.42857142857143 -1 12.1583006775538 11 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +159.065314866228 55079754.2401579 208.454391594639 "C7H10O4" "O4" "CHO" 7 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.058038414068 159.06518526036 0.819989095671219 0.82 159 158.887701114625 0.112298885375139 3 0.571428571428571 1.42857142857143 -1 12.1583006775538 11 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +159.080393298643 104971173.720298 529.165812201315 "C11H10O" "O" "CHO" 11 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.073116846483 159.08044139346 -0.30425677663039 0.3 159 158.902762710328 0.0972372896724778 7 0.0909090909090909 0.909090909090909 6 12.1594742262538 12 1 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +159.101664338253 138714733.86477 320.286503582018 "C8H14O3" "O3" "CHO" 8 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.094387886093 159.10157076566 0.591878018182599 0.59 159 158.924009998505 0.0759900014953416 2 0.375 1.75 -1 12.1610995625769 11 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +159.116747931192 384563039.254314 167.476159112482 "C12H14" "" "CH" 12 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.109471479032 159.11682689876 -0.499448687344057 0.5 159 158.939076748969 0.0609232510309425 6 0 1.16666666666667 6 12.1622731112769 12 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +161.059565775509 148388766.492078 263.547125076413 "C10H8O2" "O2" "CHO" 10 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.052289323349 161.05970595196 -0.875816594807147 0.88 161 160.879725225525 0.120274774475263 7 0.2 0.8 5 12.3117253461385 12 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +161.059841052847 109940532.72484 440.655368985429 "C10H8O2" "O2" "CHO" 10 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.052564600687 161.05970595196 0.844103231435565 0.84 161 160.880000195486 0.119999804514407 7 0.2 0.8 5 12.3117253461385 12 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +161.080687031739 99278267.27 126.12446010485 "C7H12O4" "O4" "CHO" 7 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.073410579579 161.08083532416 -0.926402582912589 0.93 161 160.900822897571 0.099177102428655 2 0.571428571428571 1.71428571428571 -2 12.3133506824615 11 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +161.096053241534 349810590.301066 167.835810821561 "C11H12O" "O" "CHO" 11 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.088776789374 161.09609145726 -0.238715834800683 0.24 161 160.916171949319 0.0838280506807791 6 0.0909090909090909 1.09090909090909 5 12.3145242311615 12 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +161.1322773 119976872.733008 616.136024047372 "C12H16" "" "CH" 12 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.12500084784 161.13247696256 -1.24691683956749 1.25 161 160.952355559678 0.0476444403220739 5 0 1.33333333333333 5 12.3173231161846 12 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +161.132277642498 92795667.3147637 689.1473472 "C12H16" "" "CH" 12 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.125001190338 161.13247696256 -1.24477789547704 1.24 161 160.952355901793 0.0476440982065185 5 0 1.33333333333333 5 12.3173231161846 12 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +161.13255179312 46768119.2639037 641.190421766455 "C12H16" "" "CH" 12 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.12527534096 161.13247696256 0.467325098117379 0.47 161 160.952629746296 0.0473702537035479 5 0 1.33333333333333 5 12.3173231161846 12 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +161.132825000752 83685838.0728956 351.979671244083 "C12H16" "" "CH" 12 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.125548548592 161.13247696256 2.1735331755004 2.17 161 160.952902648862 0.0470973511376087 5 0 1.33333333333333 5 12.3173231161846 12 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +229.085694816962 143171426.388499 529.977658501523 "C14H12O3" "O3" "CHO" 14 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.078418364802 229.08592070186 -0.990382604519335 0.99 229 228.829895683573 0.170104316427171 9 0.214285714285714 0.857142857142857 6 17.5445110961308 17 1 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +229.106631637531 78759415.92628 282.165028456646 "C11H16O5" "O5" "CHO" 11 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.099355185371 229.10705007406 -1.83444853959767 1.83 229 228.850809125901 0.149190874099048 4 0.454545454545455 1.45454545454545 -1 17.5461364324538 16 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +229.106632096122 94104917.130853 329.342286253852 "C11H16O5" "O5" "CHO" 11 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.099355643962 229.10705007406 -1.83243804790833 1.83 229 228.85080958398 0.149190416020076 4 0.454545454545455 1.45454545454545 -1 17.5461364324538 16 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +229.122456513599 244535643.294648 562.949184981486 "C15H16O2" "O2" "CHO" 15 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.115180061439 229.12230620716 0.658905904271747 0.66 229 228.866616331771 0.133383668229044 8 0.133333333333333 1.06666666666667 6 17.5473099811538 17 1 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +229.142936536856 42146840.3824406 708.5249172346 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.135660084696 229.14343557936 -2.18748136007402 2.19 229 228.887073486851 0.112926513148949 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +305.087525935366 89914726.6741421 413.673558553868 "C12H16O9" "O9" "CHO" 12 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.080249483206 305.08670856326 2.68801445465106 2.69 305 304.746862478381 0.253137521618783 5 0.75 1.33333333333333 -4 23.3907255470077 21 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +163.039029044666 36789797.884446 988.8897768 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031752592506 163.03897051046 0.361251452683392 0.36 163 162.856978208312 0.143021791688312 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +163.075347751637 43905349.6829508 294.477696096187 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068071299477 163.07535601576 -0.0509916786479983 0.05 163 162.89325636149 0.106743638509954 6 0.2 1 4 12.4667753510462 12 1 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +229.179711583264 130937345.056988 691.201713685909 "C13H24O3" "O3" "CHO" 13 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.172435131104 229.17982108466 -0.479906330201282 0.48 229 228.923807469914 0.0761925300863027 2 0.230769230769231 1.84615384615385 -1 17.5517342025 16 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +231.043967195434 215223117.057696 221.414910136524 "C16H6O2" "O2" "CHO" 16 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.036690743274 231.04405588816 -0.385559041511886 0.39 231 230.785981437613 0.214018562387338 14 0.125 0.375 12 17.6951368796923 18 1 34 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +163.075349063808 37020036.9627133 545.340178228091 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068072611648 163.07535601576 -0.0428952593221004 0.04 163 162.893257672196 0.106742327804142 6 0.2 1 4 12.4667753510462 12 1 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +231.079787170668 181509423.841331 187.891790206927 "C17H10O" "O" "CHO" 17 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.072510718508 231.08044139346 -2.84355045270194 2.84 231 230.821761415942 0.178238584057681 13 0.0588235294117647 0.588235294117647 12 17.6979357647154 18 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +231.080734007209 39420245.1033279 756.148899046154 "C17H10O" "O" "CHO" 17 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.073457555049 231.08044139346 1.27182749416655 1.27 231 230.822707195237 0.177292804762828 13 0.0588235294117647 0.588235294117647 12 17.6979357647154 18 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +231.1226892 132649920.638848 402.660799683661 "C11H18O5" "O5" "CHO" 11 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.11541274784 231.12270013786 -0.0475320615783708 0.05 231 230.864615540485 0.13538445951491 3 0.454545454545455 1.63636363636364 -2 17.7011864373615 16 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +163.148031219833 84180821.6258446 674.187147922298 "C12H18" "" "CH" 12 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.140754767673 163.14812702636 -0.590884920468493 0.59 163 162.965858670676 0.0341413293238588 4 0 1.5 4 12.4723731210923 12 1 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +165.054632733924 32731883.7092753 205.228035063811 "C9H8O3" "O3" "CHO" 9 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.047356281764 165.05462057426 0.0741228891798112 0.07 165 164.870331256484 0.129668743516305 6 0.333333333333333 0.888888888888889 3 12.6190264709308 12 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +431.262714401595 40559344.4441578 656.357000952077 "C22H38O8" "O8" "CHO" 22 38 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.255437949435 431.26394464276 -2.85932740525734 2.86 431 430.781162601972 0.218837398027915 4 0.363636363636364 1.72727272727273 -4 33.0966667838923 30 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +431.316800515753 36722352.26 705.5575778 "C27H42O4" "O4" "CHO" 27 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.309524063593 431.31558628116 2.82177020288786 2.82 431 430.835188323092 0.164811676908187 7 0.148148148148148 1.55555555555556 3 33.1006392176154 31 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +431.38893452368 34227785.3104965 898.82521835065 "C29H50O2" "O2" "CHO" 29 50 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.38165807152 431.38835729176 1.34120938754621 1.34 431 430.907241785541 0.0927582144588541 5 0.0689655172413793 1.72413793103448 3 33.1062369876615 31 0.9 60 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +307.226076016633 164088726.604557 401.517613364331 "C19H30O3" "O3" "CHO" 19 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.218799564473 307.22677127606 -2.2704661764513 2.27 307 306.883024635523 0.116975364477469 5 0.157894736842105 1.57894736842105 2 23.5553457556846 22 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +165.091063637205 24058915.6173684 635.230465608746 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083787185045 165.09100607956 0.35078203630415 0.35 165 164.906721480693 0.0932785193073471 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +165.091063637292 33419147.1558263 637.593690927531 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083787185132 165.09100607956 0.350782566513889 0.35 165 164.90672148078 0.0932785192204619 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +165.127220211145 240163667.751388 523.482617082318 "C11H16O" "O" "CHO" 11 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.119943758985 165.12739158486 -1.04419798764492 1.04 165 164.942837681879 0.0571623181208452 4 0.0909090909090909 1.45454545454545 3 12.6246242409769 12 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +309.15436343529 39505774.3778621 178.202061645368 "C13H24O8" "O8" "CHO" 13 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.14708698313 309.15439419616 -0.0998252824819707 0.1 309 308.809158911221 0.190841088778598 2 0.615384615384615 1.84615384615385 -6 23.7036244418462 21 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +233.137767293096 106145239.684739 497.079485697109 "C11H20O5" "O5" "CHO" 11 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.130490840936 233.13835020166 -2.51112450532836 2.51 233 232.87744357938 0.122556420619532 2 0.454545454545455 1.81818181818182 -3 17.8562364422692 16 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +167.070174588906 161248407.9079 503.477790838372 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.062898136746 167.07027063806 -0.578390206803111 0.58 167 166.883622539424 0.116377460575563 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +167.070464677693 70181648.97 548.583600747673 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.063188225533 167.07027063806 1.16846867183842 1.17 167 166.883912304296 0.116087695704323 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +167.085534268717 20582162.6767591 562.037251522815 "C13H10" "" "CH" 13 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.078257816557 167.08552677116 0.0451447232864865 0.05 167 166.89896506848 0.101034931520275 9 0 0.769230769230769 9 12.7752500245385 13 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +233.189844144542 22670613.6755034 622.004308629929 "C16H24O" "O" "CHO" 16 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.182567692382 233.18999184006 -0.636118031871359 0.64 233 232.929462281349 0.0705377186510816 5 0.0625 1.5 4 17.8602088759923 17 1 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +233.189844604912 26166796.5328439 689.009973791326 "C16H24O" "O" "CHO" 16 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.182568152752 233.18999184006 -0.63413523753088 0.63 233 232.929462741205 0.0705372587951558 5 0.0625 1.5 4 17.8602088759923 17 1 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +167.142934262498 147357308.834517 647.20651575035 "C11H18O" "O" "CHO" 11 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.135657810338 167.14304164866 -0.64637636143473 0.65 167 166.956300968915 0.0436990310851399 3 0.0909090909090909 1.63636363636364 2 12.7796742458846 12 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +169.049393451754 127015330.645577 225.490641593412 "C8H8O4" "O4" "CHO" 8 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.042116999594 169.04953519656 -0.84350761882489 0.84 169 168.860631388809 0.139368611191344 5 0.5 1 1 12.9263275957231 12 0.9 18 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +169.04939644615 40193702.4863982 707.609012359609 "C8H8O4" "O4" "CHO" 8 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.04211999399 169.04953519656 -0.825688285644524 0.83 169 168.860634379861 0.139365620138904 5 0.5 1 1 12.9263275957231 12 0.9 18 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.14873770113 70256515.5 483.703325837983 "C16H22O6" "O6" "CHO" 16 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.14146124897 311.14891488776 -0.57130907056277 0.57 311 310.801306240939 0.198693759060745 6 0.375 1.375 0 23.8570491104308 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +447.222095357102 446622175.208976 549.51250135672 "C21H34O10" "O10" "CHO" 21 34 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 446.214818904942 447.22247375976 -0.84802799448736 0.85 447 446.72272317013 0.277276829870345 5 0.476190476190476 1.61904761904762 -5 34.3242459467385 31 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +235.153665035859 25511311.4222142 552.858307077716 "C11H22O5" "O5" "CHO" 11 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.146388583699 235.15400026546 -1.43170946617684 1.43 235 234.891090352715 0.108909647285287 1 0.454545454545455 2 -4 18.0112864471769 16 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +169.122267864849 53425441.2759401 163.11714708744 "C10H16O2" "O2" "CHO" 10 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.114991412689 169.12230620716 -0.228071932661484 0.23 169 168.933424429683 0.0665755703170419 3 0.2 1.6 1 12.9319253657692 12 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.1848304 267275728.57463 620.978161370869 "C17H26O5" "O5" "CHO" 17 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.17755394784 311.18530039306 -1.51523878505116 1.52 311 310.837358638379 0.162641361620786 5 0.294117647058824 1.52941176470588 0 23.8598479954538 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.185566428356 158462113.629742 572.38008321783 "C17H26O5" "O5" "CHO" 17 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.178289976196 311.18530039306 0.857685094731804 0.86 311 310.838093844879 0.161906155120562 5 0.294117647058824 1.52941176470588 0 23.8598479954538 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.064898239292 27030894.4774987 778.350805456706 "C8H10O4" "O4" "CHO" 8 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.057621787132 171.06518526036 -1.68778714525159 1.69 171 170.873885645695 0.126114354304804 4 0.5 1.25 0 13.0813776006308 12 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +235.205451195562 20531701.6259347 685.734903006311 "C16H26O" "O" "CHO" 16 26 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.198174743402 235.20564190386 -0.814303092675948 0.81 235 234.942818687529 0.0571813124708456 4 0.0625 1.625 3 18.0152588809 17 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.080509850501 26707395.1986092 493.652820724188 "C12H10O" "O" "CHO" 12 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.073233398341 171.08044139346 0.402515079026845 0.4 171 170.88947982484 0.11052017516036 8 0.0833333333333333 0.833333333333333 7 13.0825511493308 13 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.080510166407 25213465.6129754 547.375720745937 "C12H10O" "O" "CHO" 12 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.073233714247 171.08044139346 0.404372548819628 0.4 171 170.889480140393 0.110519859607081 8 0.0833333333333333 0.833333333333333 7 13.0825511493308 13 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +313.091089626815 73714704.2069821 397.585049249136 "C14H16O8" "O8" "CHO" 14 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.083813174655 313.09179394096 -2.25681087975671 2.26 313 312.741489319112 0.258510680888151 7 0.571428571428571 1.14285714285714 -1 24.0065013452923 22 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +313.092577089123 38635978.2710286 438.014775383973 "C14H16O8" "O8" "CHO" 14 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.085300636963 313.09179394096 2.50940419625908 2.51 313 312.742975120506 0.257024879493883 7 0.571428571428571 1.14285714285714 -1 24.0065013452923 22 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.116849302095 20000077.7055132 540.344512868388 "C13H14" "" "CH" 13 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.109572849935 171.11682689876 0.131699437215807 0.13 171 170.925778699477 0.0742213005226233 7 0 1.07692307692308 7 13.0853500343538 13 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.117149357344 22260939.3101457 486.051718942697 "C13H14" "" "CH" 13 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.109872905184 171.11682689876 1.89559005895227 1.9 171 170.926078419682 0.0739215803180002 7 0 1.07692307692308 7 13.0853500343538 13 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.137875509749 45869913.3517057 265.029387846885 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130599057589 171.13795627096 -0.4747012673944 0.47 171 170.94678142908 0.0532185709199382 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.137876913025 49752446.7611134 484.858728481678 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130600460865 171.13795627096 -0.466453035363237 0.47 171 170.946782830789 0.0532171692108534 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.137877229445 64867274.1986474 563.929029953629 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130600777285 171.13795627096 -0.464593169203447 0.46 171 170.946783146856 0.0532168531441641 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.137877553161 141520223.290595 620.281261165586 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130601101001 171.13795627096 -0.462690418359354 0.46 171 170.94678347021 0.053216529789637 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +171.174648144247 21483386.2194604 1100.85545254351 "C11H22O" "O" "CHO" 11 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.167371692087 171.17434177626 1.80039207242419 1.8 171 170.983513002926 0.0164869970741393 1 0.0909090909090909 2 0 13.0897742557 12 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +173.080595889975 99256677.6137718 183.103610179761 "C8H12O4" "O4" "CHO" 8 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.073319437815 173.08083532416 -1.39146606683244 1.39 173 172.887332550374 0.112667449625974 3 0.5 1.5 -1 13.2364276055385 12 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +173.080901779109 101489125.502986 266.609086698774 "C8H12O4" "O4" "CHO" 8 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.073625326949 173.08083532416 0.386200667769644 0.39 173 172.88763809795 0.11236190205048 3 0.5 1.5 -1 13.2364276055385 12 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +173.095876488337 117011702.766555 513.105728713638 "C12H12O" "O" "CHO" 12 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.088600036177 173.09609145726 -1.24917584862893 1.25 173 172.902596086283 0.0974039137165903 7 0.0833333333333333 1 6 13.2376011542385 13 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +173.095877135651 51519009.6199719 587.833470340927 "C12H12O" "O" "CHO" 12 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.088600683491 173.09609145726 -1.24541432817952 1.25 173 172.902596732875 0.0974032671254008 7 0.0833333333333333 1 6 13.2376011542385 13 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +173.117269921729 122473365.644601 457.983202335545 "C9H16O3" "O3" "CHO" 9 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.109993469569 173.11722082946 0.285237759906922 0.29 173 172.923965631577 0.0760343684234499 2 0.333333333333333 1.77777777777778 -1 13.2392264905615 12 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +173.117574854268 86531399.5240729 325.302313124964 "C9H16O3" "O3" "CHO" 9 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.110298402108 173.11722082946 2.05696469825049 2.06 173 172.924270223625 0.0757297763748284 2 0.333333333333333 1.77777777777778 -1 13.2392264905615 12 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +173.132248282129 98786483.8330212 494.508571679994 "C13H16" "" "CH" 13 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.124971829969 173.13247696256 -1.32857207497416 1.33 173 172.938927267006 0.0610727329944609 6 0 1.23076923076923 6 13.2404000392615 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +173.13224860212 62629833.5414104 559.321046185477 "C13H16" "" "CH" 13 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.12497214996 173.13247696256 -1.32671301054262 1.33 173 172.938927586639 0.0610724133607903 6 0 1.23076923076923 6 13.2404000392615 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +173.1328603 58133373.8010453 597.034025840017 "C13H16" "" "CH" 13 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.12558384784 173.13247696256 2.22707996942475 2.23 173 172.939538601492 0.060461398508096 6 0 1.23076923076923 6 13.2404000392615 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +175.075546676806 202239051.974764 340.793831383421 "C11H10O2" "O2" "CHO" 11 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.068270224646 175.07535601576 1.0953233794139 1.1 175 174.880055757334 0.119944242665611 7 0.181818181818182 0.909090909090909 5 13.3898522741231 13 1 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +175.096375115537 119058373.781775 198.861067783159 "C8H14O4" "O4" "CHO" 8 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.089098663377 175.09648538796 -0.633425204952692 0.63 175 174.900860938845 0.0991390611553697 2 0.5 1.75 -2 13.3914776104462 12 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +175.096376532593 158158492.298737 415.04188522267 "C8H14O4" "O4" "CHO" 8 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.089100080433 175.09648538796 -0.625285367886318 0.63 175 174.900862354318 0.0991376456816511 2 0.5 1.75 -2 13.3914776104462 12 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +317.210354399221 51475367.3472248 717.805477481859 "C20H28O3" "O3" "CHO" 20 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.203077947061 317.21112121226 -2.42506506880756 2.43 317 316.856154483673 0.143845516326849 7 0.15 1.4 4 24.3233726738538 23 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +175.111613136819 35837424.2996448 632.254189810924 "C12H14O" "O" "CHO" 12 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.104336684659 175.11174152106 -0.737398294916963 0.74 175 174.916081945216 0.0839180547840783 6 0.0833333333333333 1.16666666666667 5 13.3926511591462 13 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +175.147998308558 24514391.4376068 316.301242819515 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.140721856398 175.14812702636 -0.739159690089292 0.74 175 174.952426488947 0.0475735110528888 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +175.147999717578 146755087.996796 566.063185899895 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.140723265418 175.14812702636 -0.731068411862183 0.73 175 174.952427896394 0.0475721036061998 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +175.147999717724 123432047.973146 537.524051582438 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.140723265564 175.14812702636 -0.731067573445842 0.73 175 174.95242789654 0.047572103460368 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +175.148310441846 57300598.6 480.076479927079 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.141033989686 175.14812702636 1.05325828047733 1.05 175 174.952738273704 0.0472617262956874 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.039422752008 107904667.033785 679.22765388621 "C6H8O6" "O6" "CHO" 6 8 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.032146299848 177.03936444116 0.331251133557244 0.33 177 176.841738950966 0.158261049033626 3 1 1.33333333333333 -3 13.5409298453077 12 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.039738502911 220036945.373964 611.316744984922 "C6H8O6" "O6" "CHO" 6 8 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.032462050751 177.03936444116 2.12495892325623 2.12 177 176.842054349299 0.157945650700896 3 1 1.33333333333333 -3 13.5409298453077 12 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +241.21591176674 25551213.0445146 700.579707232378 "C15H28O2" "O2" "CHO" 15 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.20863531458 241.21620658996 -1.22736311963358 1.23 241 240.946567924738 0.0534320752616111 2 0.133333333333333 1.86666666666667 0 18.4776100106 17 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.090640294028 183010565.503997 391.287641439995 "C11H12O2" "O2" "CHO" 11 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.083363841868 177.09100607956 -2.07734293592824 2.08 177 176.892899303021 0.10710069697862 6 0.181818181818182 1.09090909090909 4 13.5449022790308 13 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.090957255896 46473114.0370035 523.562339978632 "C11H12O2" "O2" "CHO" 11 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.083680803736 177.09100607956 -0.277275348740599 0.28 177 176.893215910967 0.106784089033056 6 0.181818181818182 1.09090909090909 4 13.5449022790308 13 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.112147092172 320352268.890846 479.197218246844 "C8H16O4" "O4" "CHO" 8 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.104870640012 177.11213545176 0.0660993188635575 0.07 177 176.914382086482 0.0856179135175523 1 0.5 2 -3 13.5465276153538 12 0.9 18 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.127013874068 165763840.323861 514.069110797027 "C12H16O" "O" "CHO" 12 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.119737421908 177.12739158486 -2.14462500063465 2.14 177 176.929232267997 0.07076773200302 5 0.0833333333333333 1.33333333333333 4 13.5477011640538 13 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.127330536075 102741553.64397 551.3099138 "C12H16O" "O" "CHO" 12 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.120054083915 177.12739158486 -0.346631650309378 0.35 177 176.929548576416 0.0704514235836484 5 0.0833333333333333 1.33333333333333 4 13.5477011640538 13 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.127330871385 89379080.665226 630.395186996378 "C12H16O" "O" "CHO" 12 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.120054419225 177.12739158486 -0.344727777846506 0.34 177 176.929548911352 0.0704510886480705 5 0.0833333333333333 1.33333333333333 4 13.5477011640538 13 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.1633986 35330048.1068321 623.304947830693 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.15612214784 177.16377709016 -2.14860633511993 2.15 177 176.965576366419 0.0344236335810422 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.163714368589 41390516.0614209 480.903419735464 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.156437916429 177.16377709016 -0.356056081402191 0.36 177 176.965891782418 0.0341082175820588 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.163715031585 77637466.3417922 605.673317012682 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.156438579425 177.16377709016 -0.352292402693533 0.35 177 176.965892444674 0.0341075553263579 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +177.163715381495 35926202.0202333 682.29791590898 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.156438929335 177.16377709016 -0.350306042687191 0.35 177 176.965892794193 0.0341072058070893 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +179.0702823 42432889.5386068 126.124717972286 "C10H10O3" "O3" "CHO" 10 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.06300584784 179.07027063806 0.0654933344392238 0.07 179 178.870330823044 0.129669176955758 6 0.3 1 3 13.6971533989154 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +179.070335262278 70135159.3091399 262.600314189759 "C10H10O3" "O3" "CHO" 10 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.063058810118 179.07027063806 0.362928832235536 0.36 179 178.870383726184 0.129616273815913 6 0.3 1 3 13.6971533989154 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +179.07060531447 358399345.6 361.483923618982 "C10H10O3" "O3" "CHO" 10 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.06332886231 179.07027063806 1.87953584893503 1.88 179 178.870653476833 0.129346523166618 6 0.3 1 3 13.6971533989154 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +179.085113577331 200312048.907954 176.468361964979 "C14H10" "" "CH" 14 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.077837125171 179.08552677116 -2.32029900906858 2.32 179 178.885145539638 0.114854460361556 10 0 0.714285714285714 10 13.6983269476154 14 1 30 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +247.096595224417 41126878.9442782 517.074074344872 "C14H14O4" "O4" "CHO" 14 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.089318772257 247.09648538796 0.446327607991183 0.45 247 246.820684958731 0.179315041269007 8 0.285714285714286 1 4 18.9299391489077 18 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +247.132563190861 86853905.3075488 500.376404016951 "C15H18O3" "O3" "CHO" 15 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.125286738701 247.13287089326 -1.25018604579818 1.25 247 246.856612763022 0.143387236977674 7 0.2 1.2 4 18.9327380339308 18 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +179.14297825563 123785238.326766 569.4815773693 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.13570180347 179.14304164866 -0.355869313944434 0.36 179 178.942945605721 0.0570543942792767 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +179.142978255892 53441536.1165469 535.368205265494 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.135701803732 179.14304164866 -0.355867843203824 0.36 179 178.942945605982 0.0570543940175696 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +179.142978948689 38495866.6367734 687.860542894354 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.135702496529 179.14304164866 -0.351978688738804 0.35 179 178.942946298006 0.0570537019941355 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +179.143301 64460429.1873069 706.291954409187 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.13602454784 179.14304164866 1.45591741298978 1.46 179 178.943267989712 0.0567320102884992 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +179.143301035373 55171779.7356824 715.350744421009 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.136024583213 179.14304164866 1.45611598570656 1.46 179 178.943268025045 0.0567319749549995 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +181.049635523905 185928094.916209 794.377502871597 "C9H8O4" "O4" "CHO" 9 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.042359071745 181.04953519656 0.557243004040863 0.56 181 180.847473883457 0.152526116543299 6 0.444444444444444 0.888888888888889 2 13.8494045188 13 0.9 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.075478055744 61076227.28 358.943660584986 "C13H12O5" "O5" "CHO" 13 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.068201603584 249.07574994646 -1.09603211642579 1.1 249 248.79735815181 0.202641848190012 8 0.384615384615385 0.923076923076923 3 19.0821902687923 18 0.9 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.236429457003 67693261.67 680.503134098919 "C19H32O4" "O4" "CHO" 19 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.229153004843 325.23733596216 -2.79587800353349 2.8 325 324.873267554344 0.126732445655989 4 0.210526315789474 1.68421052631579 0 24.9407738084615 23 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +181.085599235406 63555557.8101396 655.655259845481 "C10H12O3" "O3" "CHO" 10 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.078322783246 181.08592070186 -1.78514797918196 1.79 181 180.883397437556 0.116602562443859 5 0.3 1.2 2 13.8522034038231 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.111880929162 29565929.3019238 642.200942893089 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104604477002 249.11213545176 -1.02586809517363 1.03 249 248.833720377454 0.166279622545659 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.111881421301 37134851.8323373 699.206301250018 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104604969141 249.11213545176 -1.02388449832106 1.02 249 248.833720869044 0.166279130956184 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +181.158541822123 30201903.5222842 641.5670959 "C12H20O" "O" "CHO" 12 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.151265369963 181.15869171246 -0.832024891446555 0.83 181 180.956258575929 0.0437414240708165 3 0.0833333333333333 1.66666666666667 2 13.8578011738692 13 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.148289361848 74870424.877063 555.029994489121 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.141012909688 249.14852095706 -0.933320974685929 0.93 249 248.870088156159 0.129911843840887 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.14828983264 146784470.837123 617.102549929766 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.14101338048 249.14852095706 -0.931423696861106 0.93 249 248.870088626425 0.129911373574572 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +183.080265933829 40611893.6312276 668.380999169441 "C13H10O" "O" "CHO" 13 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.072989481669 183.08044139346 -0.963677432379142 0.96 183 182.875836873324 0.124163126675825 9 0.0769230769230769 0.769230769230769 8 14.0056280724077 14 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +183.0805983 30009486.7650678 668.783943079033 "C13H10O" "O" "CHO" 13 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.07332184784 183.08044139346 0.861776664436486 0.86 183 182.876168868372 0.123831131627867 9 0.0769230769230769 0.769230769230769 8 14.0056280724077 14 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +183.10120921319 68593804.9255498 548.781324347459 "C10H14O3" "O3" "CHO" 10 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.09393276103 183.10157076566 -1.98552727438303 1.99 183 182.896756767232 0.103243232767653 4 0.3 1.4 1 14.0072534087308 13 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +183.101540976288 1295029148.7285 425.465634432286 "C10H14O3" "O3" "CHO" 10 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.094264524128 183.10157076566 -0.163593137242521 0.16 183 182.897088159881 0.102911840119305 4 0.3 1.4 1 14.0072534087308 13 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +183.101541686054 382276993.61676 537.622954066166 "C10H14O3" "O3" "CHO" 10 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.094265233894 183.10157076566 -0.159695342251206 0.16 183 182.897088868854 0.102911131145845 4 0.3 1.4 1 14.0072534087308 13 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.184709150717 36236197.5540583 928.167447296722 "C16H24O2" "O2" "CHO" 16 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.177432698557 249.18490646236 -0.795042646952411 0.8 249 248.906467278367 0.0935327216334656 5 0.125 1.5 3 19.0905869238615 18 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +367.101864488525 181566239.443917 304.193896980526 "C17H18O9" "O9" "CHO" 17 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.094588036365 367.10235862706 -1.34975645945954 1.35 367 366.691955267101 0.308044732898622 9 0.529411764705882 1.05882352941176 0 28.1611601673 26 0.9 36 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +329.159737818459 121968964.035363 471.395517617284 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.152461366299 329.15947957386 0.78696529640219 0.79 329 328.792195114634 0.20780488536559 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +185.081036963993 34693844.926424 383.199684514465 "C9H12O4" "O4" "CHO" 9 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.073760511833 185.08083532416 1.09542953017086 1.1 185 184.874373824682 0.12562617531816 4 0.444444444444444 1.33333333333333 0 14.1595045286154 13 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +329.195002515318 353623630.054882 631.622401526547 "C17H28O6" "O6" "CHO" 17 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.187726063158 329.19586507916 -2.62826356234262 2.63 329 328.827420434618 0.172579565382136 4 0.352941176470588 1.64705882352941 -2 25.2452760482308 23 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +185.153365518928 87750587.7988955 530.019272600975 "C11H20O2" "O2" "CHO" 11 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.146089066768 185.15360633476 -1.30774339667647 1.31 185 184.946621616906 0.053378383093758 2 0.181818181818182 1.81818181818182 0 14.1651022986615 13 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +185.15370431283 55770736.754425 661.303285010504 "C11H20O2" "O2" "CHO" 11 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.14642786067 185.15360633476 0.532066090698407 0.53 185 184.946960032508 0.0530399674920545 2 0.181818181818182 1.81818181818182 0 14.1651022986615 13 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +185.15370575437 20053806.3499105 927.9974854 "C11H20O2" "O2" "CHO" 11 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.14642930221 185.15360633476 0.539894313302728 0.54 185 184.946961472438 0.0530385275616823 2 0.181818181818182 1.81818181818182 0 14.1651022986615 13 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.060281671329 175469499.849053 130.280171473231 "C8H10O5" "O5" "CHO" 8 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.053005219169 187.06009988266 0.977079992856789 0.98 187 186.851408489696 0.148591510304129 4 0.625 1.25 -1 14.3117556485 13 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.0756398 23869581.9170081 466.095381 "C12H10O2" "O2" "CHO" 12 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.06836334784 187.07535601576 1.52516115523875 1.53 187 186.866749469343 0.133250530656795 8 0.166666666666667 0.833333333333333 6 14.3129291972 14 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.096242074815 85917318.58 349.635162114976 "C9H14O4" "O4" "CHO" 9 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.088965622655 187.09648538796 -1.30750979345827 1.31 187 186.887328739474 0.112671260525929 3 0.444444444444444 1.55555555555556 -1 14.3145545335231 13 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.096584719501 137732425.286826 275.494993884081 "C9H14O4" "O4" "CHO" 9 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.089308267341 187.09648538796 0.533784245496757 0.53 187 186.88767100156 0.112328998440034 3 0.444444444444444 1.55555555555556 -1 14.3145545335231 13 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.096585874517 108329239.797797 429.798991594445 "C9H14O4" "O4" "CHO" 9 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.089309422357 187.09648538796 0.539991025277949 0.54 187 186.887672155286 0.112327844713747 3 0.444444444444444 1.55555555555556 -1 14.3145545335231 13 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.111354631899 276404808.595968 152.067814465545 "C13H14O" "O" "CHO" 13 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.104078179739 187.11174152106 -2.07888599105906 2.08 187 186.902424421742 0.0975755782581871 7 0.0769230769230769 1.07692307692308 6 14.3157280822231 14 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.132650641276 64729771.7937871 600.311240895083 "C10H18O3" "O3" "CHO" 10 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.125374189116 187.13287089326 -1.1833528069418 1.18 187 186.923696651805 0.0763033481954949 2 0.3 1.8 -1 14.3173534185462 13 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +333.117750541239 50666396.1325807 396.23390841223 "C14H20O9" "O9" "CHO" 14 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.110474089079 333.11800869086 -0.7773004501354 0.78 333 332.745788285049 0.254211714951111 5 0.642857142857143 1.42857142857143 -4 25.5469794029769 23 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.14776614432 66188216.7025162 622.277414430912 "C14H18" "" "CH" 14 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.14048969216 187.14812702636 -1.93876163419132 1.94 187 186.938795276743 0.0612047232572195 6 0 1.28571428571429 6 14.3185269672462 14 1 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.147766514038 34882259.6162209 686.64343398261 "C14H18" "" "CH" 14 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.140490061878 187.14812702636 -1.93677539935456 1.94 187 186.938795646048 0.0612043539520357 6 0 1.28571428571429 6 14.3185269672462 14 1 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +187.148110420353 22635313.8725632 726.238144504575 "C14H18" "" "CH" 14 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.140833968193 187.14812702636 -0.0892120586352225 0.09 187 186.939139168354 0.0608608316459254 6 0 1.28571428571429 6 14.3185269672462 14 1 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +189.054862134823 89345408.79 526.475171182285 "C11H8O3" "O3" "CHO" 11 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.047585682663 189.05462057426 1.28457146687948 1.28 189 188.843761786826 0.156238213174419 8 0.272727272727273 0.727272727272727 5 14.4651803170846 14 1 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +189.075706307476 63573412.2698341 159.140435764443 "C8H12O5" "O5" "CHO" 8 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.068429855316 189.07574994646 -0.232037796263614 0.23 189 188.864582684689 0.135417315310832 3 0.625 1.5 -2 14.4668056534077 13 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +189.09044750283 162306180.525514 541.037677818399 "C12H12O2" "O2" "CHO" 12 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.08317105067 189.09100607956 -2.96983896482802 2.97 189 188.879307419893 0.12069258010726 7 0.166666666666667 1 5 14.4679792021077 14 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +253.215502493355 24303701.7111489 689.582293665653 "C16H28O2" "O2" "CHO" 16 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.208226041195 253.21620658996 -2.79172735979905 2.79 253 252.932759801149 0.0672401988512945 3 0.125 1.75 1 19.4006869336769 18 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +255.086011044712 22377523.7478372 201.243143319311 "C12H14O6" "O6" "CHO" 12 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.078734592552 255.08631463256 -1.19485736772085 1.19 255 254.801179725947 0.198820274053105 6 0.5 1.16666666666667 0 19.5445413984923 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +255.086344363896 32761740.0564573 331.207912534824 "C12H14O6" "O6" "CHO" 12 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.079067911736 255.08631463256 0.117016077827748 0.12 255 254.801512672944 0.198487327056284 6 0.5 1.16666666666667 0 19.5445413984923 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +189.127435633917 324448659.218895 449.428145 "C13H16O" "O" "CHO" 13 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.120159181757 189.12739158486 0.234153836577311 0.23 189 188.916254249702 0.0837457502978509 6 0.0769230769230769 1.23076923076923 5 14.4707780871308 14 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +189.14837971364 23123217.0732313 344.729953492179 "C10H20O3" "O3" "CHO" 10 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.14110326148 189.14852095706 -0.750731326483951 0.75 189 188.937174943079 0.0628250569213833 1 0.3 2 -2 14.4724034234538 13 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +189.148380502661 101041741.232082 456.37442202229 "C10H20O3" "O3" "CHO" 10 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.141104050501 189.14852095706 -0.746537550690195 0.75 189 188.937175731219 0.0628242687813838 1 0.3 2 -2 14.4724034234538 13 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +189.163393239819 73655288.32 667.150516194042 "C14H20" "" "CH" 14 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.156116787659 189.16377709016 -2.04006304752136 2.04 189 188.95217170502 0.047828294979837 5 0 1.42857142857143 5 14.4735769721538 14 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +189.164091108016 36647473.3841885 629.532613106338 "C14H20" "" "CH" 14 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.156814655856 189.16377709016 1.66891566788678 1.67 189 188.952868793971 0.0471312060286948 5 0 1.42857142857143 5 14.4735769721538 14 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +191.055028080515 52272673.3848668 161.772962904138 "C7H10O6" "O6" "CHO" 7 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.047751628355 191.05501450496 0.0714323367227086 0.07 191 190.841694329354 0.15830567064603 3 0.857142857142857 1.42857142857143 -3 14.6190567732923 13 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +339.165245343684 86814339.54 315.32955432411 "C14H26O9" "O9" "CHO" 14 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.157968891524 339.16495888226 0.847123091507307 0.85 339 338.786530400772 0.213469599228347 2 0.642857142857143 1.85714285714286 -7 26.0121294177 23 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +191.106423618302 241772634.940341 401.758578920957 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099147166142 191.10665614336 -1.22317780735096 1.22 191 190.893032478424 0.106967521575683 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +255.159073713115 170791551.615104 629.662543549788 "C14H22O4" "O4" "CHO" 14 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.151797260955 255.15908564316 -0.0469406281914921 0.05 255 254.874160811922 0.125839188078345 4 0.285714285714286 1.57142857142857 0 19.5501391685385 18 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +255.19517525889 148350166.41735 639.559757030591 "C15H26O3" "O3" "CHO" 15 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.18789880673 255.19547114846 -1.16405844411412 1.16 255 254.910222046388 0.0897779536118719 3 0.2 1.73333333333333 0 19.5529380535615 18 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +191.106425115313 272366441.162526 591.5877325 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099148663153 191.10665614336 -1.21530290185897 1.22 191 190.893033973764 0.106966026236279 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +191.127695772814 21225097.3874204 320.254485818984 "C9H18O4" "O4" "CHO" 9 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.120419320654 191.12778551556 -0.472031075385772 0.47 191 190.914280880259 0.0857191197414409 1 0.444444444444444 2 -3 14.6246545433385 13 0.9 20 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +257.101317993588 96028582.3243489 413.215250754874 "C12H16O6" "O6" "CHO" 12 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.094041541428 257.10196469636 -2.5252550511568 2.53 257 256.81423636508 0.185763634920136 5 0.5 1.33333333333333 -1 19.6995914034 18 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +191.179122149082 29883830.5684928 748.206949166517 "C14H22" "" "CH" 14 22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.171845696922 191.17942715396 -1.60383823850252 1.6 191 190.965649833375 0.0343501666246198 4 0 1.57142857142857 4 14.6286269770615 14 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +193.03419465889 25661012.3479961 570.479752234975 "C6H8O7" "O7" "CHO" 6 8 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.02691820673 193.03427906346 -0.439545511596473 0.44 193 192.818650952646 0.181349047353507 3 1.16666666666667 1.33333333333333 -4 14.7713078931769 13 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +257.138937840479 21509397.9260232 239.640818650313 "C13H20O5" "O5" "CHO" 13 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.131661388319 257.13835020166 2.29428418114316 2.29 257 256.851814205314 0.148185794686242 4 0.384615384615385 1.53846153846154 -1 19.7023902884231 18 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.060810161849 131698366.38028 306.303104729377 "C21H10O5" "O5" "CHO" 21 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.053533709689 343.06009988266 2.0765146944482 2.08 343 342.677745396459 0.322254603540614 17 0.238095238095238 0.476190476190476 12 26.3117556485 26 1 44 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +257.1892988 109326428.810938 481.207835147204 "C18H24O" "O" "CHO" 18 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.18202234784 257.18999184006 -2.70526422426389 2.71 257 256.902118931337 0.0978810686625025 7 0.0555555555555556 1.33333333333333 6 19.7063627221462 19 1 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +193.08566932306 78682385.3160888 533.532762325534 "C11H12O3" "O3" "CHO" 11 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.0783928709 193.08592070186 -1.30873023383092 1.31 193 192.870068139747 0.129931860253379 6 0.272727272727273 1.09090909090909 3 14.7752803269 14 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +257.225835145228 71602840.6052474 737.663314 "C19H28" "" "CH" 19 28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.218558693068 257.22637734536 -2.11616260250643 2.12 257 256.938614479756 0.0613855202440163 6 0 1.47368421052632 6 19.7091616071692 19 1 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +259.117335579209 119671996.035182 280.279991122528 "C12H18O6" "O6" "CHO" 12 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.110059127049 259.11761476016 -1.08163529907137 1.08 259 258.828002847455 0.171997152545487 4 0.5 1.5 -2 19.8546414083077 18 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.139271121947 22776609.220408 550.824278018571 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.131994669787 343.13874413236 1.54031074325601 1.54 343 342.756118746348 0.243881253651637 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +193.158416876848 66824842.5 534.08724134766 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151140424688 193.15869171246 -1.43030955421999 1.43 193 192.942734462966 0.0572655370338282 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +193.158777480649 52283892.8636436 603.228373770017 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151501028489 193.15869171246 0.446357111635054 0.45 193 192.943094664114 0.0569053358862561 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +193.158778623119 24158813.4295672 799.70337448269 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151502170959 193.15869171246 0.45230278190382 0.45 193 192.943095805308 0.0569041946919526 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +193.159138101845 39856366.0920485 652.886061866422 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151861649685 193.15869171246 2.32310726088107 2.32 193 192.943454882637 0.0565451173631004 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +195.050484057154 35684879.0143421 192.843487962193 "C6H10O7" "O7" "CHO" 6 10 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.043207604994 195.04992912726 2.85982643173901 2.86 195 194.832688944156 0.167311055844294 2 1.16666666666667 1.66666666666667 -5 14.9263578980846 13 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +345.153386632591 67502234.8446268 586.045847239487 "C16H24O8" "O8" "CHO" 16 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.146110180431 345.15439419616 -2.92772034675767 2.93 345 344.76798527762 0.232014722380086 5 0.5 1.5 -3 26.4728552110769 24 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.132519162283 40871233.0557649 641.424390364091 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125242710123 285.13326482396 -2.62441193147405 2.62 285 284.814137644131 0.185862355869176 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +259.19011744636 36709400.2488226 752.6198606195 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.1828409942 259.19038577076 -1.03928053066403 1.04 259 258.900703445722 0.0992965542776005 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +195.101305796369 216420241.154642 393.632255338758 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094029344209 195.10157076566 -1.36515941219305 1.37 195 194.883453935363 0.116546064637333 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +195.101306595016 188419268.263884 470.057621588623 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094030142856 195.10157076566 -1.36104466372816 1.36 195 194.883454733118 0.116545266882099 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +195.101306955531 112490834.688921 563.177702590349 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094030503371 195.10157076566 -1.35918723687139 1.36 195 194.88345509323 0.116544906769661 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +195.101673011887 34956784.6603303 590.726382842858 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094396559727 195.10157076566 0.526786083470612 0.53 195 194.883820740845 0.116179259155473 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +261.148641982929 99605443.83 603.541433667251 "C16H20O3" "O3" "CHO" 16 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.141365530769 261.14852095706 0.465231159119238 0.47 261 260.857041076297 0.142958923702736 7 0.1875 1.25 4 20.0108649619154 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +261.169596552654 61288745.6339155 589.256127523527 "C13H24O5" "O5" "CHO" 13 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.162320100494 261.16965032926 -0.206704052861045 0.21 261 260.877972247963 0.122027752037468 2 0.384615384615385 1.84615384615385 -3 20.0124902982385 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +261.170161949777 65532261.471101 518.925320372871 "C13H24O5" "O5" "CHO" 13 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.162885497617 261.16965032926 1.96653921663979 1.97 261 260.878537013758 0.121462986241966 2 0.384615384615385 1.84615384615385 -3 20.0124902982385 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +195.174098672467 20318376.5842127 478.723635492621 "C13H22O" "O" "CHO" 13 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.166822220307 195.17434177626 -1.25203569907944 1.25 195 194.956165530285 0.0438344697150796 3 0.0769230769230769 1.69230769230769 2 14.9359281018538 14 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +195.174464925586 46616216.9502507 539.876853208591 "C13H22O" "O" "CHO" 13 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.167188473426 195.17434177626 0.63424375124747 0.63 195 194.956531374442 0.0434686255575798 3 0.0769230769230769 1.69230769230769 2 14.9359281018538 14 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +197.080339332179 49255249.9217599 199.575437176967 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073062880019 197.08083532416 -2.52962836264469 2.53 197 196.860277664647 0.13972233535327 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +197.080710976176 116773273.210649 266.714963737838 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073434524016 197.08083532416 -0.634190880139342 0.63 197 196.860648893663 0.139351106337301 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +197.080711370722 163410080.852839 336.756270753007 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073434918562 197.08083532416 -0.632178642881782 0.63 197 196.860649287768 0.139350712231817 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +197.080711785411 113426326.141958 397.104243105918 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073435333251 197.08083532416 -0.63006367376697 0.63 197 196.860649701994 0.139350298005866 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +197.080712592218 70675416.8617558 479.689570275307 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073436140058 197.08083532416 -0.625948850746787 0.63 197 196.8606505079 0.139349492099768 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.14851971634 136425803.284235 390.974019834917 "C12H22O6" "O6" "CHO" 12 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.14124326418 263.14891488776 -1.50747518808947 1.51 263 262.854685728365 0.145314271634959 2 0.5 1.83333333333333 -4 20.1647414181231 18 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.163819110387 259596125.240035 546.375731748164 "C16H22O3" "O3" "CHO" 16 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.156542658227 263.16417102086 -1.34236769157847 1.34 263 262.869968038972 0.13003196102801 6 0.1875 1.375 3 20.1659149668231 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.163819607727 275477507.754538 593.941935 "C16H22O3" "O3" "CHO" 16 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.156543155567 263.16417102086 -1.34047057822559 1.34 263 262.869968535757 0.130031464243302 6 0.1875 1.375 3 20.1659149668231 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +197.153501295288 68506575.6587014 578.190073420853 "C12H20O2" "O2" "CHO" 12 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.146224843128 197.15360633476 -0.535516154276825 0.54 197 196.933357934454 0.0666420655458637 3 0.166666666666667 1.66666666666667 1 15.0881792217385 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +197.153501667965 59925115.377994 645.51245937751 "C12H20O2" "O2" "CHO" 12 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.146225215805 197.15360633476 -0.533616157514563 0.53 197 196.933358306715 0.0666416932850211 3 0.166666666666667 1.66666666666667 1 15.0881792217385 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +197.1535020573 130850312.847297 697.028510939913 "C12H20O2" "O2" "CHO" 12 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.14622560514 197.15360633476 -0.531631234316889 0.53 197 196.933358695615 0.066641304384774 3 0.166666666666667 1.66666666666667 1 15.0881792217385 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +197.189594388953 38140943.4304998 663.60434963523 "C13H24O" "O" "CHO" 13 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.182317936793 197.18999184006 -2.02592726595045 2.03 197 196.969410726248 0.0305892737517013 2 0.0769230769230769 1.84615384615385 1 15.0909781067615 14 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +199.059863859595 64423692.5828482 260.401109956204 "C9H10O5" "O5" "CHO" 9 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.052587407435 199.06009988266 -1.19171916951559 1.19 199 198.837591837291 0.162408162708829 5 0.555555555555556 1.11111111111111 0 15.2348325715769 14 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +199.096425160656 219826149.257284 273.537102928437 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089148708496 199.09648538796 -0.304041409623532 0.3 199 198.874112313677 0.125887686323239 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +265.085380461518 229054657.465192 192.484144128907 "C17H12O3" "O3" "CHO" 17 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.078104009358 265.08592070186 -2.04575969680392 2.05 265 264.789383757532 0.21061624246812 12 0.176470588235294 0.705882352941177 9 20.3137418653615 20 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +199.096426389748 145875308.717268 452.636212558704 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089149937588 199.09648538796 -0.29783666611936 0.3 199 198.874113541396 0.125886458603645 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +199.096426389777 77849644.3256568 411.903345925123 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089149937617 199.09648538796 -0.297836519626865 0.3 199 198.874113541425 0.125886458574655 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +265.128242926885 177410863.610612 165.527702987117 "C11H20O7" "O7" "CHO" 11 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.120966474725 265.12817944626 0.240346784411027 0.24 265 264.832198362287 0.167801637712898 2 0.636363636363636 1.81818181818182 -5 20.3169925380077 18 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +265.128242926885 65394892.2966515 164.788837031027 "C11H20O7" "O7" "CHO" 11 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.120966474725 265.12817944626 0.240346784411027 0.24 265 264.832198362287 0.167801637712898 2 0.636363636363636 1.81818181818182 -5 20.3169925380077 18 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +199.132999312453 38396310.6911666 594.338762956433 "C11H18O3" "O3" "CHO" 11 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.125722860293 199.13287089326 0.648170218132384 0.65 199 198.910645626449 0.0893543735508615 3 0.272727272727273 1.63636363636364 0 15.2404303416231 14 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +199.168827191644 53026012.2938136 691.0287488 "C12H22O2" "O2" "CHO" 12 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.161550739484 199.16925639856 -2.16594447514382 2.17 199 198.94643349991 0.0535665000898291 2 0.166666666666667 1.83333333333333 0 15.2432292266462 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +199.169204374221 60073951.7495473 661.200767398167 "C12H22O2" "O2" "CHO" 12 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.161927922061 199.16925639856 -0.262534481492313 0.26 199 198.946810261322 0.0531897386782703 2 0.166666666666667 1.83333333333333 0 15.2432292266462 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +199.169205565725 34707392.7894407 855.6746479 "C12H22O2" "O2" "CHO" 12 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.161929113565 199.16925639856 -0.256521700349995 0.26 199 198.946811451495 0.0531885485047212 2 0.166666666666667 1.83333333333333 0 15.2432292266462 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +201.054443621987 58335579.0734427 543.122009116493 "C12H8O3" "O3" "CHO" 12 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.047167169827 201.05462057426 -0.884552755863889 0.88 201 200.829944434102 0.170055565898281 9 0.25 0.666666666666667 6 15.3882572401615 15 1 26 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +201.075265940876 104908534.957429 201.50386279658 "C9H12O5" "O5" "CHO" 9 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.067989488716 201.07574994646 -2.4192055173359 2.42 201 200.850743502603 0.149256497396578 4 0.555555555555556 1.33333333333333 -1 15.3898825764846 14 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +265.252841444825 46681761.2472686 726.748450668868 "C18H32O" "O" "CHO" 18 32 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.245564992665 265.25259209526 0.943628193082921 0.94 265 264.956657752409 0.0433422475911129 3 0.0555555555555556 1.77777777777778 2 20.3265627417769 19 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +267.12236751965 350997402.83209 513.278411228934 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.11509106749 267.12270013786 -1.24990359849309 1.25 267 266.824096297717 0.175903702282767 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +267.12236904666 373187454.807193 694.825338792587 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.1150925945 267.12270013786 -1.24416543500502 1.24 267 266.824097823022 0.175902176977843 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +201.112221332138 48980293.7171985 551.5227839 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.104944879978 201.11213545176 0.429176690563853 0.43 201 200.887657629145 0.112342370854577 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +201.127530486583 68638204.4721134 468.350589929416 "C14H16O" "O" "CHO" 14 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.120254034423 201.12739158486 0.69409127864416 0.69 201 200.902949689252 0.0970503107482159 7 0.0714285714285714 1.14285714285714 6 15.3938550102077 15 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +201.148202647562 161432247.744808 484.865403804337 "C11H20O3" "O3" "CHO" 11 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.140926195402 201.14852095706 -1.59042682612788 1.59 201 200.923598767511 0.0764012324888483 2 0.272727272727273 1.81818181818182 -1 15.3954803465308 14 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +201.16351550802 195157038.083277 600.223098789059 "C15H20" "" "CH" 15 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.15623905586 201.16377709016 -1.30688976394937 1.31 201 200.938894529492 0.0611054705076128 6 0 1.33333333333333 6 15.3966538952308 15 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +203.070218744671 108919164.550995 418.939038656056 "C12H10O3" "O3" "CHO" 12 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.062942292511 203.07027063806 -0.256817942096159 0.26 203 202.843468724276 0.156531275724376 8 0.25 0.833333333333333 5 15.5433072450692 15 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +203.091188340503 119142015.463902 261.359766095941 "C9H14O5" "O5" "CHO" 9 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.083911888343 203.09140001026 -1.04743497385231 1.05 203 202.86441490527 0.135585094730402 3 0.555555555555556 1.55555555555556 -2 15.5449325813923 14 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +267.1962006 299911872.477299 629.962539895542 "C16H26O3" "O3" "CHO" 16 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.18892414784 267.19547114846 2.7403527112613 2.74 267 266.89784693539 0.102153064609922 4 0.1875 1.625 1 20.4760149766385 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +359.242629666219 108659137.204579 651.70093778167 "C19H34O6" "O6" "CHO" 19 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.235353214059 359.24281527056 -0.518107270435131 0.52 359 358.841496136609 0.158503863390877 3 0.315789473684211 1.78947368421053 -3 27.5565799091077 25 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.102340645907 94501986.4388212 509.750583 "C13H16O6" "O6" "CHO" 13 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.095064193747 269.10196469636 1.40229939771406 1.4 269 268.801858568293 0.198141431706858 6 0.461538461538462 1.23076923076923 0 20.6226683264769 19 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.123664111593 159642708.384546 126.124454687561 "C10H20O8" "O8" "CHO" 10 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.116387659433 269.12309406856 2.12610291346772 2.13 269 268.823158224007 0.176841775993182 1 0.8 2 -7 20.6242936628 18 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +361.135022329164 230003939.579729 223.462425992205 "C12H24O12" "O12" "CHO" 12 24 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.127745877004 361.13405268536 2.69249957858978 2.69 361 360.731775737001 0.268224262999183 1 1 2 -11 27.7020597102462 24 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +361.184760991827 54818277.8662213 551.007935 "C17H28O8" "O8" "CHO" 17 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.177484539667 361.18569432376 -2.5913111537762 2.59 361 360.781458861029 0.218541138971261 4 0.470588235294118 1.64705882352941 -4 27.7060321439692 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.174623642775 638861629.351148 659.407655877416 "C15H24O4" "O4" "CHO" 15 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.167347190615 269.17473570696 -0.417889001797121 0.42 269 268.874060853321 0.125939146678945 4 0.266666666666667 1.6 0 20.6282660965231 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.189441153459 38636418.9795312 548.244455204438 "C19H24O" "O" "CHO" 19 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.182164701299 269.18999184006 -2.05340501153639 2.05 269 268.88886181864 0.111138181359763 8 0.0526315789473684 1.26315789473684 7 20.6294396452231 20 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.189441662374 34787813.5711095 587.920377 "C19H24O" "O" "CHO" 19 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.182165210214 269.18999184006 -2.05150736080729 2.05 269 268.888862326987 0.111137673012934 8 0.0526315789473684 1.26315789473684 7 20.6294396452231 20 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +361.236350311805 48809173.1293542 672.148863647299 "C22H32O4" "O4" "CHO" 22 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.229073859645 361.23733596216 -2.73617657909937 2.74 361 360.832990575911 0.167009424088803 7 0.181818181818182 1.45454545454545 3 27.7100045776923 26 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.143291812027 225794026.105789 467.630911643978 "C10H20O4" "O4" "CHO" 10 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.136015359867 205.14343557936 -0.704272260634763 0.7 205 204.914226979725 0.0857730202753544 1 0.4 2 -3 15.7027814713231 14 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.210779255202 32682955.1988247 704.2091732 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203502803042 269.21112121226 -1.27499102135361 1.27 269 268.910176094068 0.0898239059317234 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.158670797058 42345267.7779147 615.6580458 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.151394344898 205.15869171246 -0.102450449018158 0.1 205 204.929588792444 0.0704112075564183 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.15867079764 77269012.9304935 616.592161533885 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.15139434548 205.15869171246 -0.102447598095551 0.1 205 204.929588793025 0.0704112069750522 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.158671202293 131532423.08988 678.739307433692 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.151394750133 205.15869171246 -0.100465475849853 0.1 205 204.929589197226 0.070410802773921 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +205.194954702299 28148458.8522335 793.881325263887 "C15H24" "" "CH" 15 24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.187678250139 205.19507721776 -0.600013977656846 0.6 205 204.965832182752 0.034167817248175 4 0 1.6 4 15.7067539050462 15 1 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +207.065405522783 107512109.898926 391.903681031908 "C11H10O4" "O4" "CHO" 11 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.058129070623 207.06518526036 1.06893343151703 1.07 207 206.83419444114 0.165805558860143 7 0.363636363636364 0.909090909090909 3 15.8506083698615 15 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +271.190086449064 91882157.7966795 522.454214855012 "C15H26O4" "O4" "CHO" 15 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.182809996904 271.19038577076 -1.10784877836682 1.11 271 270.887273175835 0.112726824164724 3 0.266666666666667 1.73333333333333 -1 20.7833161014308 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +271.19008799915 118392146.634107 676.348553095899 "C15H26O4" "O4" "CHO" 15 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.18281154699 271.19038577076 -1.10211159712884 1.1 271 270.88727472419 0.11272527580951 3 0.266666666666667 1.73333333333333 -1 20.7833161014308 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +207.122593741018 93127271.1876855 370.939351640217 "C9H18O5" "O5" "CHO" 9 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.115317288858 207.12270013786 -0.516200558984943 0.52 207 206.891318802499 0.108681197500516 1 0.555555555555556 2 -4 15.8550325912077 14 0.9 20 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +207.137794594515 130357528.58112 396.058868917141 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130518142355 207.13795627096 -0.784340166902253 0.78 207 206.906502682588 0.093497317412357 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +273.096801618972 46673043.649049 171.979658158088 "C12H16O7" "O7" "CHO" 12 16 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.089525166812 273.09687931866 -0.285566627229289 0.29 273 272.791859290551 0.208140709449253 5 0.583333333333333 1.33333333333333 -2 20.9299694512692 19 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +273.133144150694 131532782.672512 543.853265769681 "C13H20O6" "O6" "CHO" 13 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.125867698534 273.13326482396 -0.44344650884242 0.44 273 272.828161241877 0.171838758122817 4 0.461538461538462 1.53846153846154 -2 20.9327683362923 19 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +207.137796217575 108024022.440763 625.003230953023 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130519765415 207.13795627096 -0.776466217542672 0.78 207 206.906504303835 0.0934956961646662 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +225.184575869872 207014166.312957 789.025848034018 "C14H24O2" "O2" "CHO" 14 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.177299417712 225.18490646236 -1.47469208020199 1.47 225 224.93313276075 0.0668672392498593 3 0.142857142857143 1.71428571428571 1 17.2444330777077 16 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +367.175497511433 146241796.68688 481.609991711358 "C19H26O7" "O7" "CHO" 19 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.168221059273 367.17512963766 1.00465783706916 1 367 366.765506070718 0.234493929281825 7 0.368421052631579 1.36842105263158 0 28.1667579373462 26 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +273.22099917518 76770052.1551255 701.301977228423 "C19H28O" "O" "CHO" 19 28 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.21372272302 273.22129196766 -1.07559779514036 1.08 273 272.915918166658 0.0840818333420543 6 0.0526315789473684 1.47368421052632 5 20.9395396550385 20 1 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +275.091037046468 79823818.6958271 455.888866454442 "C15H14O5" "O5" "CHO" 15 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.083760594308 275.09140001026 -1.32428054547529 1.32 275 274.783867936953 0.216132063047269 9 0.333333333333333 0.933333333333333 4 21.0833941198538 20 0.9 32 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +367.197211867348 72580500.7774554 361.73699122551 "C16H30O9" "O9" "CHO" 16 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.189935415188 367.19625900986 2.60208540940941 2.6 367 366.787196180189 0.212803819810574 2 0.5625 1.875 -7 28.1683832736692 25 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.066167372707 68984374.3016104 263.756142790031 "C7H12O7" "O7" "CHO" 7 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.058890920547 209.06557919106 2.82699597407883 2.83 209 208.832722222508 0.167277777491734 2 1 1.71428571428571 -5 16.0044848260692 14 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +275.127778314385 57454732.6112836 596.885863938794 "C16H18O4" "O4" "CHO" 16 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.120501862225 275.12778551556 -0.0262701072405876 0.03 275 274.820568179242 0.179431820758225 8 0.25 1.125 4 21.0861930048769 20 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +275.164524267354 21435287.950198 570.428371401183 "C17H22O3" "O3" "CHO" 17 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.157247815194 275.16417102086 1.28848132528283 1.29 275 274.857273101351 0.142726898648561 7 0.176470588235294 1.29411764705882 4 21.0889918899 20 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +275.200046063441 224376384.963835 585.376096089965 "C18H26O2" "O2" "CHO" 18 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.192769611281 275.20055652616 -1.86169285098841 1.86 275 274.892755233484 0.10724476651643 6 0.111111111111111 1.44444444444444 4 21.0917907749231 20 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.080773 71608909.758512 490.456210881743 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.07349654784 209.08083532416 -0.299529546272921 0.3 209 208.847311541027 0.152688458972676 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +277.128852366504 121370800.336108 167.810945093411 "C12H20O7" "O7" "CHO" 12 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.121575914344 277.12817944626 2.43704332702007 2.44 277 276.819407814197 0.180592185802595 3 0.583333333333333 1.66666666666667 -4 21.2400694610846 19 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.116884180701 294712562.313469 573.7162805 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.109607728541 209.11722082946 -1.61765121119243 1.62 209 208.883382399661 0.116617600338628 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +277.16414514188 83158771.0636087 409.893876581655 "C13H24O6" "O6" "CHO" 13 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.15686868972 277.16456495156 -1.52018554527669 1.52 277 276.854661181345 0.145338818654864 2 0.461538461538462 1.84615384615385 -4 21.2428683461077 19 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +277.179008477005 185906935.763132 696.220139675808 "C17H24O3" "O3" "CHO" 17 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.171732024845 277.17982108466 -2.94239982127159 2.94 277 276.869507919937 0.130492080062652 6 0.176470588235294 1.41176470588235 3 21.2440418948077 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +277.1796277182 54552392.0581973 699.354094300161 "C17H24O3" "O3" "CHO" 17 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.17235126604 277.17982108466 -0.70016588955982 0.7 277 276.870126469682 0.129873530317923 6 0.176470588235294 1.41176470588235 3 21.2440418948077 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +371.169339464419 79919824.7237241 550.7375141 "C18H26O8" "O8" "CHO" 18 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.162063012259 371.17004425996 -1.90401883767753 1.9 371 370.7548884641 0.245111535899809 6 0.444444444444444 1.44444444444444 -2 28.4740590621385 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.15340895383 56888622.4572788 363.246933271392 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.14613250167 209.15360633476 -0.948280554848237 0.95 209 208.919866388902 0.0801336110976081 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.101165261479 782086104.435097 747.897892412424 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093888809319 279.10157076566 -1.458155670672 1.46 279 278.789518406974 0.210481593025918 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.153409810341 75479094.8025652 478.536377563921 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146133358181 209.15360633476 -0.944165600578897 0.94 209 208.919867244457 0.0801327555429907 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.101169027467 132299898.306937 1140.30652090727 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093892575307 279.10157076566 -1.44461350537669 1.44 279 278.789522168757 0.210477831243111 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +209.153410592301 60692844.6513381 588.487235180459 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146134140141 209.15360633476 -0.94040881343261 0.94 209 208.919868025544 0.0801319744561511 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.101794721044 157371231.862599 1158.5921873183 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.094518268884 279.10157076566 0.805321102319574 0.81 279 278.790147163679 0.209852836321147 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.122437941579 50713117.48 487.5904432 "C15H18O5" "O5" "CHO" 15 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.115161489419 279.12270013786 -0.942761550888026 0.94 279 278.810767333809 0.189232666190605 7 0.333333333333333 1.2 2 21.3934941296692 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.122437941754 84274327.8321213 525.057931932435 "C15H18O5" "O5" "CHO" 15 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.115161489594 279.12270013786 -0.94276092157659 0.94 279 278.810767333984 0.189232666015755 7 0.333333333333333 1.2 2 21.3934941296692 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.144338186565 25372514.2421394 213.737970195823 "C12H22O7" "O7" "CHO" 12 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.137061734405 279.14382951006 1.82886991688993 1.83 279 278.832643124786 0.167356875213784 2 0.583333333333333 1.83333333333333 -5 21.3951194659923 19 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.158736905384 179370500.428899 635.138223557495 "C16H22O4" "O4" "CHO" 16 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.151460453224 279.15908564316 -1.2537693507905 1.25 279 278.847025765867 0.152974234132842 6 0.25 1.375 2 21.3962930146923 20 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +431.190612941439 200220556.786759 474.452095459263 "C20H30O10" "O10" "CHO" 20 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.183336489279 431.19117363216 -1.30337619681113 1.3 431 430.709141650951 0.290858349049415 6 0.5 1.5 -4 33.0910690138462 30 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.180017243901 97070848.9399767 519.852726355578 "C13H26O6" "O6" "CHO" 13 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.172740791741 279.18021501536 -0.710966352910406 0.71 279 278.868282342568 0.131717657431977 1 0.461538461538462 2 -5 21.3979183510154 19 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.19504137854 31707981.101934 568.272127724537 "C17H26O3" "O3" "CHO" 17 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.18776492638 279.19547114846 -1.54489152359917 1.54 279 278.883289701124 0.116710298875944 5 0.176470588235294 1.52941176470588 2 21.3990918997154 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +211.096894516666 22919658.559573 555.109119482139 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.089618064506 211.09648538796 1.94740087475807 1.95 211 210.861181838397 0.138818161603353 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.23135454172 56585578.9159772 666.822617275405 "C18H30O2" "O2" "CHO" 18 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.22407808956 279.23185665376 -1.80470376036861 1.8 279 278.919562316702 0.080437683298328 4 0.111111111111111 1.66666666666667 2 21.4018907847385 20 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.231355640483 46622599.9034532 787.286394657129 "C18H30O2" "O2" "CHO" 18 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.224079188323 279.23185665376 -1.80075455158831 1.8 279 278.919563414238 0.080436585762186 4 0.111111111111111 1.66666666666667 2 21.4018907847385 20 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +281.101559708571 33541105.6645623 670.923534395635 "C14H16O6" "O6" "CHO" 14 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.094283256411 281.10196469636 -1.44589808919275 1.45 281 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16.1663061497231 15 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +211.168938636002 26069409.48 741.301454011488 "C13H22O2" "O2" "CHO" 13 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.161662183842 211.16925639856 -1.5119910772985 1.51 211 210.933145512625 0.0668544873746271 3 0.153846153846154 1.69230769230769 1 16.1663061497231 15 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +211.169071837655 75613886.4622931 333.963446614896 "C13H22O2" "O2" "CHO" 13 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.161795385495 211.16925639856 -0.878184851217324 0.88 211 210.933278565544 0.0667214344557863 3 0.153846153846154 1.69230769230769 1 16.1663061497231 15 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +213.061044351226 45223769.1211995 147.620537644167 "C6H12O8" "O8" "CHO" 6 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.053767899066 213.06049381336 2.59621826800518 2.6 213 212.823138485704 0.176861514295524 1 1.33333333333333 2 -7 16.3117859508615 14 0.9 14 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 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212.873905459918 0.126094540082278 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +213.148164019479 357479400.125612 503.01975245643 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.140887567319 213.14852095706 -1.68254967305171 1.68 213 212.910160875358 0.0898391246423955 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +383.206291770274 172191863.399496 603.837019205756 "C20H30O7" "O7" "CHO" 20 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 382.199015318114 383.20642976526 -0.361055315357994 0.36 383 382.778400201477 0.221599798522675 6 0.35 1.5 -1 29.3999348702385 27 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +213.148582398839 196053102.490308 604.581597294876 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.141305946679 213.14852095706 0.289626665217117 0.29 213 212.910578787551 0.0894212124485136 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +213.148582398839 214958513.58256 633.88662865548 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.141305946679 213.14852095706 0.289626665217117 0.29 213 212.910578787551 0.0894212124485136 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +213.184915977759 61287668.3784668 484.027891180788 "C13H24O2" "O2" "CHO" 13 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.177639525599 213.18490646236 0.0448463797672927 0.04 213 212.946871796073 0.0531282039273435 2 0.153846153846154 1.84615384615385 0 16.3213561546308 15 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.082127290856 56030460.3468457 184.687760319344 "C9H16O10" "O10" "CHO" 9 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.074850838696 285.08162318556 1.77455094865577 1.77 285 284.763802040718 0.236197959282379 2 1.11111111111111 1.77777777777778 -8 21.8518728256462 19 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +235.169152124204 30892613.2503955 767.981520705281 "C15H22O2" "O2" "CHO" 15 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.161875672044 235.16925639856 -0.445308851860024 0.45 235 234.906560148038 0.0934398519615058 5 0.133333333333333 1.46666666666667 3 18.0124599958769 17 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +215.091438076439 22510415.3759985 734.035731291729 "C10H14O5" "O5" "CHO" 10 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.084161624279 215.09140001026 0.17780941262271 0.18 215 214.851265055145 0.148734944854795 4 0.5 1.4 -1 16.4680095044692 15 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +215.106677055812 32389295.609082 590.137797792121 "C14H14O2" "O2" "CHO" 14 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.099400603652 215.10665614336 0.097676368810219 0.1 215 214.866487018538 0.133512981462303 8 0.142857142857143 1 6 16.4691830531692 16 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.133164180486 68244536.7337096 486.650771716186 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125887728326 285.13326482396 -0.354221415084951 0.35 285 284.814781942101 0.185218057899306 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.133164708043 260884371.899441 546.080449677056 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125888255883 285.13326482396 -0.352364642383981 0.35 285 284.814782469069 0.185217530931368 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +215.163840765323 66621459.6006538 640.035691588118 "C12H22O3" "O3" "CHO" 12 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.156564313163 215.16417102086 -1.54212194280283 1.54 215 214.92358689854 0.0764131014600196 2 0.25 1.83333333333333 -1 16.4736072745154 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +215.163841189884 36571150.6044829 676.459016365203 "C12H22O3" "O3" "CHO" 12 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.156564737724 215.16417102086 -1.54013946013634 1.54 215 214.923587322627 0.0764126773730709 2 0.25 1.83333333333333 -1 16.4736072745154 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +215.163841594246 35509323.0879319 753.596965413835 "C12H22O3" "O3" "CHO" 12 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.156565142086 215.16417102086 -1.5382512965836 1.54 215 214.923587726537 0.0764122734626085 2 0.25 1.83333333333333 -1 16.4736072745154 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.0858459 52073438.6399118 448.1704415 "C13H12O3" "O3" "CHO" 13 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.07856944784 217.08592070186 -0.346178985663055 0.35 217 216.843445905113 0.156554094886786 8 0.230769230769231 0.923076923076923 5 16.6214341730538 16 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.106448388644 87444033.9537855 292.916984472326 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.099171936484 217.10705007406 -2.78430227478043 2.78 217 216.864025388834 0.135974611165665 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.1064493 24504500.2285019 427.701118857417 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.09917284784 217.10705007406 -2.78008495855204 2.78 217 216.864026299173 0.135973700827293 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.106877656987 142391097.311808 327.759892835432 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.099601204827 217.10705007406 -0.797859283596913 0.8 217 216.864454177852 0.135545822147549 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +287.148592181138 128893338.456685 366.624044187109 "C14H22O6" "O6" "CHO" 14 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.141315728978 287.14891488776 -1.1277875799882 1.13 287 286.827959497842 0.172040502157813 4 0.428571428571429 1.57142857142857 -2 22.0108952642769 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +287.14859388746 137035819.425768 528.523738354436 "C14H22O6" "O6" "CHO" 14 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.1413174353 287.14891488776 -1.12182435896385 1.12 287 286.827961202259 0.172038797741152 4 0.428571428571429 1.57142857142857 -2 22.0108952642769 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.122333915963 205214747.832142 548.136571790681 "C14H16O2" "O2" "CHO" 14 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.115057463803 217.12230620716 0.128213199618541 0.13 217 216.879893178232 0.120106821768388 7 0.142857142857143 1.14285714285714 5 16.6242330580769 16 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.1223343268 158982764.137869 588.099590807542 "C14H16O2" "O2" "CHO" 14 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.11505787464 217.12230620716 0.130114209917842 0.13 217 216.87989358861 0.12010641139014 7 0.142857142857143 1.14285714285714 5 16.6242330580769 16 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +391.122395343951 52974993.3508724 212.123790919085 "C16H22O11" "O11" "CHO" 16 22 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.115118891791 391.12348799926 -2.80085353288592 2.8 391 390.685664583185 0.314335416815254 6 0.6875 1.375 -5 30.0089393497769 27 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +239.091466660302 53090542.3380805 546.805111980327 "C12H14O5" "O5" "CHO" 12 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.084190208142 239.09140001026 0.279943166142019 0.28 239 238.824494992685 0.175505007314854 6 0.416666666666667 1.16666666666667 1 18.3141633506231 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +289.164351641406 187616034.407975 545.963849771414 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157075189246 289.16456495156 -0.740256521197462 0.74 289 288.841468143089 0.158531856911111 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +391.248836372012 20959968.0858809 666.876085752277 "C23H34O5" "O5" "CHO" 23 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.241559919852 391.24790064826 2.39780650791881 2.4 391 390.811964426064 0.188035573935679 7 0.217391304347826 1.47826086956522 2 30.0185095535462 28 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +289.179529598855 65821191.7988941 656.229895528889 "C18H24O3" "O3" "CHO" 18 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.172253146695 289.17982108466 -1.0114985109353 1.01 289 288.856629152695 0.143370847304936 7 0.166666666666667 1.33333333333333 4 22.1671188178846 21 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.158830285904 42577513.38 550.3790901 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.151553833744 217.15869171246 0.641093906256598 0.64 217 216.916348796 0.0836512040001196 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +217.158830696782 118047604.89118 613.265140947554 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.151554244622 217.15869171246 0.642994784210762 0.64 217 216.916349206419 0.0836507935809152 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +291.143402095723 40118385.6532521 275.53994920822 "C13H22O7" "O7" "CHO" 13 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.136125643563 291.14382951006 -1.47315104617616 1.47 291 290.818308771989 0.181691228011402 3 0.538461538461538 1.69230769230769 -4 22.3181963890692 20 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +291.179404224032 87007847.15 399.958236683969 "C14H26O6" "O6" "CHO" 14 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.172127771872 291.18021501536 -2.79417370029456 2.79 291 290.854270699999 0.145729300000539 2 0.428571428571429 1.85714285714286 -4 22.3209952740923 20 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +291.179405415394 47956517.2200772 502.797118651757 "C14H26O6" "O6" "CHO" 14 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.172128963234 291.18021501536 -2.79006798092049 2.79 291 290.854271890031 0.145728109968786 2 0.428571428571429 1.85714285714286 -4 22.3209952740923 20 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +291.231420762583 40395156.2043273 686.974925372166 "C19H30O2" "O2" "CHO" 19 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.224144310423 291.23185665376 -1.50191217908893 1.5 291 290.906229156419 0.093770843581126 5 0.105263157894737 1.57894736842105 3 22.3249677078154 21 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +293.101764263631 113570826.893987 385.68658416586 "C15H16O6" "O6" "CHO" 15 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.094487811471 293.10196469636 -0.686191411715069 0.69 293 292.774484215205 0.225515784795277 8 0.4 1.06666666666667 2 22.4688221726308 21 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +397.163719653328 53598390.3584446 126.124458147576 "C23H24O6" "O6" "CHO" 23 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.156443201168 397.16456495156 -2.13374853935455 2.13 397 396.720243095867 0.279756904132796 12 0.260869565217391 1.04347826086957 6 30.4736375768769 29 1 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +293.138129661566 329460600.930341 591.901953921204 "C16H20O5" "O5" "CHO" 16 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.130853209406 293.13835020166 -0.754935987016544 0.75 293 292.810809007212 0.189190992788497 7 0.3125 1.25 2 22.4716210576538 21 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +219.159053759892 71907333.5495405 504.567544473101 "C11H22O4" "O4" "CHO" 11 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.151777307732 219.15908564316 -0.146151768284628 0.15 219 218.914338802588 0.0856611974123211 1 0.363636363636364 2 -3 16.7809083993077 15 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +219.174292944745 265381171.210717 573.857224658959 "C15H22O" "O" "CHO" 15 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.167016492585 219.17434177626 -0.223826295108661 0.22 219 218.929560971231 0.0704390287693002 5 0.0666666666666667 1.46666666666667 4 16.7820819480077 16 1 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +293.174502911953 51354521.4691097 618.809697821218 "C17H24O4" "O4" "CHO" 17 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.167226459793 293.17473570696 -0.796786860047939 0.8 293 292.847141642902 0.152858357097784 6 0.235294117647059 1.41176470588235 2 22.4744199426769 21 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +293.196731617147 135775690.484821 535.024195969788 "C14H28O6" "O6" "CHO" 14 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.189455164987 293.19586507916 2.96567166162376 2.97 293 292.869345527325 0.130654472674621 1 0.428571428571429 2 -5 22.476045279 20 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.080695673592 44732960.7208493 352.395085162552 "C12H12O4" "O4" "CHO" 12 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.073419221432 221.08083532416 -0.634563540186163 0.63 221 220.83383499376 0.166165006240306 7 0.333333333333333 1 3 16.9287352978462 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.080695673679 100175439.164878 395.933412383146 "C12H12O4" "O4" "CHO" 12 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.073419221519 221.08083532416 -0.634563144868509 0.63 221 220.833834993847 0.16616500615342 7 0.333333333333333 1 3 16.9287352978462 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.080696987634 44752165.3660939 547.265458410031 "C12H12O4" "O4" "CHO" 12 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.073420535474 221.08083532416 -0.6285926108478 0.63 221 220.833836306334 0.166163693665567 7 0.333333333333333 1 3 16.9287352978462 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +399.272966232984 190287258.055721 608.910988866428 "C22H38O6" "O6" "CHO" 22 38 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.265689780824 399.27411539816 -2.88542348861363 2.89 399 398.827134471949 0.17286552805075 4 0.272727272727273 1.72727272727273 -2 30.6359106881538 28 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +295.17519379109 69415764.5874256 458.328139576218 "C13H26O7" "O7" "CHO" 13 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.16791733893 295.17512963766 0.218084387255166 0.22 295 294.84559853273 0.154401467269793 1 0.538461538461538 2 -6 22.6282963988846 20 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.153498294039 2026903464.8078 587.06285122673 "C14H20O2" "O2" "CHO" 14 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.146221841879 221.15360633476 -0.490768000072145 0.49 221 220.90655632215 0.0934436778497059 5 0.142857142857143 1.42857142857143 3 16.9343330678923 16 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +401.201634946775 27226575.4338705 365.030308554548 "C16H32O11" "O11" "CHO" 16 32 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.194358494615 401.20173831826 -0.258303203830612 0.26 401 400.753649617025 0.246350382975436 1 0.6875 2 -10 30.7841893743154 27 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.189692358763 39258396.9957812 731.650003364509 "C15H24O" "O" "CHO" 15 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.182415906603 221.18999184006 -1.36015083565382 1.36 221 220.942709972258 0.0572900277417148 4 0.0666666666666667 1.6 3 16.9371319529154 16 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +221.190133378424 59458063.0560399 655.832302400226 "C15H24O" "O" "CHO" 15 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.182856926264 221.18999184006 0.642821907122858 0.64 221 220.943150499473 0.0568495005271927 4 0.0666666666666667 1.6 3 16.9371319529154 16 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +297.133889917009 109545530.799075 524.623069182119 "C15H20O6" "O6" "CHO" 15 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.126613464849 297.13326482396 2.11089790843705 2.11 297 296.802107561057 0.1978924389432 6 0.4 1.33333333333333 0 22.7789221824462 21 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +297.1538196691 175565537.606648 231.331950200993 "C12H24O8" "O8" "CHO" 12 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.14654321694 297.15439419616 -1.94000934049424 1.94 297 296.822015059409 0.177984940591386 1 0.666666666666667 2 -7 22.7805475187692 20 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +405.117557643625 150254622.324098 526.160117609672 "C20H20O9" "O9" "CHO" 20 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.110281191465 405.11800869086 -1.11614887320756 1.12 405 404.665199759608 0.334800240392042 11 0.45 1 2 31.0854409414385 29 0.9 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +405.174458892601 57119850.849138 366.377942312432 "C18H28O10" "O10" "CHO" 18 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.167182440441 405.17552356836 -2.63424593876459 2.63 405 404.722037472141 0.277962527858904 5 0.555555555555556 1.55555555555556 -5 31.0898651627846 28 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +245.174168867018 102383943.694118 701.455714741543 "C13H24O4" "O4" "CHO" 13 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.166892414858 245.17473570696 -2.32152662627543 2.32 245 244.900405199777 0.0995948002231728 2 0.307692307692308 1.84615384615385 -2 18.7821122503692 17 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +223.075110179914 61093453.7891786 746.835525336106 "C15H10O2" "O2" "CHO" 15 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.067833727754 223.07535601576 -1.10703041448764 1.11 223 222.826022519027 0.173977480973349 11 0.133333333333333 0.666666666666667 9 17.0821599664308 17 1 32 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +297.206071467924 243240488.427689 695.35502263217 "C17H28O4" "O4" "CHO" 17 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.198795015764 297.20603583456 0.120302190983355 0.12 297 296.874208513407 0.125791486592789 4 0.235294117647059 1.64705882352941 0 22.7845199524923 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +297.241827977623 34614863.0460611 757.048835394514 "C18H32O3" "O3" "CHO" 18 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.234551525463 297.24242133986 -2.00301495516188 2 297 296.909925097068 0.0900749029319172 3 0.166666666666667 1.77777777777778 0 22.7873188375154 21 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +223.096123660197 150280660.630162 547.237941002201 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.088847208037 223.09648538796 -1.628752490457 1.63 223 222.84701253547 0.152987464530156 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +297.2418286 21861413.7357998 797.422173186955 "C18H32O3" "O3" "CHO" 18 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.23455214784 297.24242133986 -2.00091399076185 2 297 296.90992571875 0.0900742812498834 3 0.166666666666667 1.77777777777778 0 22.7873188375154 21 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +223.096571677272 77468590.4066219 658.870826997128 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.089295225112 223.09648538796 0.388534314187179 0.39 223 222.847460052285 0.152539947715013 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +223.118033157962 47983924.9318281 177.750916792972 "C9H18O6" "O6" "CHO" 9 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.110756705802 223.11761476016 1.88373498075206 1.88 223 222.868897568894 0.131102431106086 1 0.666666666666667 2 -5 17.0854106390769 15 0.9 20 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +299.127418810834 204627918.315317 467.546817616053 "C18H18O4" "O4" "CHO" 18 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.120142358674 299.12778551556 -1.23005685925708 1.23 299 298.79341046271 0.206589537290427 10 0.222222222222222 1 6 22.9323468510308 22 1 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +223.169028076179 250715380.226814 624.367405208968 "C14H22O2" "O2" "CHO" 14 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.161751624019 223.16925639856 -1.02773037820641 1.03 223 222.91983554573 0.0801644542703457 4 0.142857142857143 1.57142857142857 2 17.0893830728 16 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +299.148248520666 128334563.705256 687.291186725687 "C15H22O6" "O6" "CHO" 15 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.140972068506 299.14891488776 -2.23507386236418 2.24 299 298.814216913902 0.185783086098468 5 0.4 1.46666666666667 -1 22.9339721873538 21 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +299.148941666891 111803313.996823 547.151204092306 "C15H22O6" "O6" "CHO" 15 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.141665214731 299.14891488776 0.0898201564684079 0.09 299 298.814909286153 0.185090713846762 5 0.4 1.46666666666667 -1 22.9339721873538 21 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +225.075783832446 136702251.963472 278.536545405529 "C11H12O5" "O5" "CHO" 11 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.068507380286 225.07574994646 0.151230471410664 0.15 225 224.824462201485 0.175537798514938 6 0.454545454545455 1.09090909090909 1 17.2360364226385 16 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +225.075784757188 35191772.4492265 390.970320378057 "C11H12O5" "O5" "CHO" 11 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.068508305028 225.07574994646 0.155357520988895 0.16 225 224.824463125194 0.175536874805545 6 0.454545454545455 1.09090909090909 1 17.2360364226385 16 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +225.11203774345 19919208.8989654 284.570396094566 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.10476129129 225.11213545176 -0.435993904953246 0.44 225 224.860675631048 0.139324368951861 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +299.221858210177 44884671.6337741 662.990905569697 "C17H30O4" "O4" "CHO" 17 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.214581758017 299.22168589836 0.577811507482681 0.58 299 298.887744410176 0.112255589824372 3 0.235294117647059 1.76470588235294 -1 22.9395699574 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +413.289060226891 40086407.7 679.963315890054 "C23H40O6" "O6" "CHO" 23 40 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.281783774731 413.28976546196 -1.71056567803959 1.71 413 412.827577970089 0.172422029911274 4 0.260869565217391 1.73913043478261 -2 31.7140376161385 29 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +225.112040005725 190553481.840196 548.871701225932 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104763553565 225.11213545176 -0.42589917987901 0.43 225 224.860677890797 0.139322109202936 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +225.112040431446 24538394.431924 609.516413106735 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104763979286 225.11213545176 -0.423999527360409 0.42 225 224.860678316043 0.13932168395732 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +225.147849340353 95437036.03 550.744245330032 "C13H20O3" "O3" "CHO" 13 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.140572888193 225.14852095706 -2.99640845193511 3 225 224.896447240402 0.103552759597903 4 0.230769230769231 1.53846153846154 1 17.2416341926846 16 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +225.148302261493 132426386.66398 518.871564259272 "C13H20O3" "O3" "CHO" 13 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.141025809333 225.14852095706 -0.975705211593314 0.98 225 224.896899655806 0.103100344193678 4 0.230769230769231 1.53846153846154 1 17.2416341926846 16 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +225.1483031034 177526780.038047 595.851528804706 "C13H20O3" "O3" "CHO" 13 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.14102665124 225.14852095706 -0.97194905936315 0.97 225 224.896900496773 0.103099503226758 4 0.230769230769231 1.53846153846154 1 17.2416341926846 16 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +365.217691637346 26635985.2740878 492.546088668655 "C17H32O8" "O8" "CHO" 17 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.210415185186 365.21699445136 1.91423956294624 1.91 365 364.80988630016 0.190113699839571 2 0.470588235294118 1.88235294117647 -6 28.0161321537846 25 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +301.179652550134 24591117.1472198 710.605843498068 "C19H24O3" "O3" "CHO" 19 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.172376097974 301.17982108466 -0.561459146153972 0.56 301 300.843352659482 0.156647340517509 8 0.157894736842105 1.26315789473684 5 23.0901957409615 22 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.07032394161 75174425.0057615 199.366804231696 "C12H14O9" "O9" "CHO" 12 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.06304748945 303.07105849946 -2.43180308240892 2.43 303 302.731912910392 0.268087089607718 6 0.75 1.16666666666667 -3 23.2356755421 21 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.071031944005 147118836.313885 185.760328478916 "C12H14O9" "O9" "CHO" 12 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.063755491845 303.07105849946 -0.0879134107468561 0.09 303 302.732620122225 0.267379877774545 6 0.75 1.16666666666667 -3 23.2356755421 21 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.100771505425 308005120.473694 319.592363389427 "C20H14O3" "O3" "CHO" 20 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.093495053265 303.10157076566 -2.64573798538009 2.65 303 302.762326476186 0.237673523814465 14 0.15 0.7 11 23.2380226395 23 1 42 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +227.127382687583 211827330.899976 561.322818419133 "C12H18O4" "O4" "CHO" 12 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.120106235423 227.12778551556 -1.78147792202387 1.78 227 226.873770223012 0.126229776987714 4 0.333333333333333 1.5 0 17.3938853125692 16 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.179388727235 26171063.7244504 503.308229307823 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172112275075 303.18021501536 -2.73449498288323 2.73 303 302.840855913303 0.159144086696699 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +227.163675302016 230523241.505007 682.038354919865 "C13H22O3" "O3" "CHO" 13 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.156398849856 227.16417102086 -2.19192933088949 2.19 227 226.910022312788 0.0899776872122402 3 0.230769230769231 1.69230769230769 0 17.3966841975923 16 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +227.199975310126 25827799.8242038 735.503853389718 "C14H26O2" "O2" "CHO" 14 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.192698857966 227.20055652616 -2.56956142672768 2.57 227 226.946281787984 0.0537182120155819 2 0.142857142857143 1.85714285714286 0 17.3994830826154 16 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +229.04940577565 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0 0 1 228.078418364715 229.08592070186 -0.990382985962434 0.99 229 228.829895683486 0.170104316514056 9 0.214285714285714 0.857142857142857 6 17.5445110961308 17 1 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.194974912944 41307727.9201299 600.053642705637 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187698460784 303.19547114846 -1.64214333842672 1.64 303 302.856424695338 0.143575304661852 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.194976080426 27645670.1253526 732.293432901961 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187699628266 303.19547114846 -1.63827989895686 1.64 303 302.856425861516 0.14357413848353 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.216229192037 97710565.3317903 591.714729945755 "C16H30O5" "O5" "CHO" 16 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.208952739877 303.21660052066 -1.2287148332598 1.23 303 302.877655241713 0.122344758286772 2 0.3125 1.875 -3 23.2468710821923 21 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.216229790551 92149365.533502 648.835442694113 "C16H30O5" "O5" "CHO" 16 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.208953338391 303.21660052066 -1.22673436678945 1.23 303 302.877655839559 0.122344160441116 2 0.3125 1.875 -3 23.2468710821923 21 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +305.08609389334 476098344.933165 233.277852042091 "C12H16O9" "O9" "CHO" 12 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.07881744118 305.08670856326 -2.02141643800851 2.02 305 304.745432035386 0.254567964613898 5 0.75 1.33333333333333 -4 23.3907255470077 21 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +427.137910260031 262949275.010957 339.935481969123 "C23H22O8" "O8" "CHO" 23 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.130633807871 427.13874413236 -1.95684671046824 1.96 427 426.660964253562 0.339035746438185 13 0.347826086956522 0.956521739130435 5 32.7793436677077 31 0.9 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +427.15923980238 107652276.59232 688.693640453773 "C20H26O10" "O10" "CHO" 20 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.15196335022 427.15987350456 -1.48703334604017 1.49 427 426.682269979153 0.317730020846739 8 0.5 1.3 -2 32.7809690040308 30 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +305.123996515184 35273875.6106678 269.976599279106 "C13H20O8" "O8" "CHO" 13 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.116720063024 305.12309406856 2.96743508144166 2.97 305 304.783292334824 0.216707665176045 4 0.615384615384615 1.53846153846154 -4 23.3935244320308 21 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +305.137589033059 170587929.528847 315.423591086895 "C17H20O5" "O5" "CHO" 17 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.130312580899 305.13835020166 -2.50277124480912 2.5 305 304.796869675172 0.203130324827896 8 0.294117647058824 1.17647058823529 3 23.3946979807308 22 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +305.159049092748 51888815.572232 673.945328737752 "C14H24O7" "O7" "CHO" 14 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.151772640588 305.15947957386 -1.41534967318355 1.42 305 304.818305772367 0.181694227633272 3 0.5 1.71428571428571 -4 23.3963233170538 21 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +231.065176778024 24782884.66864 368.281647499798 "C13H10O4" "O4" "CHO" 13 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.057900325864 231.06518526036 -0.0368704399535971 0.04 231 230.807167337393 0.192832662606719 9 0.307692307692308 0.769230769230769 5 17.6967622160154 17 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +305.174787042093 36571410.8450974 646.174391685047 "C18H24O4" "O4" "CHO" 18 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.167510589933 305.17473570696 0.168772571667804 0.17 305 304.834026148577 0.165973851423132 7 0.222222222222222 1.33333333333333 3 23.3974968657538 22 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +305.195533200865 89769290.3862443 605.508612508463 "C15H28O6" "O6" "CHO" 15 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.188256748705 305.19586507916 -1.09102928088623 1.09 305 304.854749142003 0.145250857997326 2 0.4 1.86666666666667 -4 23.3991222020769 21 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +255.122431011693 51411804.2768797 361.457845628046 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115154559533 255.12270013786 -1.05907169299638 1.06 255 254.837559026067 0.162440973932576 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +231.123162543791 50810961.2232014 639.700048861037 "C11H18O5" "O5" "CHO" 11 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.115886091631 231.12270013786 2.00944810416836 2.01 231 230.865088355736 0.134911644263809 3 0.454545454545455 1.63636363636364 -2 17.7011864373615 16 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +231.137308283031 64658787.7559987 610.517428778282 "C15H18O2" "O2" "CHO" 15 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.130031830871 231.13795627096 -2.81574692292229 2.82 231 230.879218299717 0.120781700282635 7 0.133333333333333 1.2 5 17.7023599860615 17 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +255.122433514189 39959220.9222215 658.987958219062 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115157062029 255.12270013786 -1.04922380093254 1.05 255 254.837561525769 0.162438474230896 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +255.12243451862 25864178.0000096 811.475105497223 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.11515806646 255.12270013786 -1.04527113608431 1.05 255 254.837562529079 0.162437470921446 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +339.158545393482 27475368.3814662 814.320100767564 "C21H22O4" "O4" "CHO" 21 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.151268941322 339.15908564316 -1.59765681111326 1.6 339 338.779837931794 0.220162068206093 11 0.19047619047619 1.04761904761905 7 26.0116776300769 25 1 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +433.242862242283 86220411.7699231 576.131611993649 "C21H36O9" "O9" "CHO" 21 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 432.235585790123 433.24320920126 -0.802708033165714 0.8 433 432.759099391891 0.240900608108632 4 0.428571428571429 1.71428571428571 -5 33.2489179037769 30 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +233.066196522789 19832974.7602348 146.101563821197 "C9H12O7" "O7" "CHO" 9 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.058920070629 233.06557919106 2.66023701567415 2.66 233 232.805952725635 0.194047274365033 4 0.777777777777778 1.33333333333333 -3 17.8506386722231 16 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +233.080933145151 73117510.0259956 419.489182833454 "C13H12O4" "O4" "CHO" 13 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.073656692991 233.08083532416 0.421508379629819 0.42 233 232.820672892953 0.179327107047214 8 0.307692307692308 0.923076923076923 4 17.8518122209231 17 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +233.101943416982 20834468.2964544 237.588441388601 "C10H16O6" "O6" "CHO" 10 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.094666964822 233.10196469636 -0.0916840453049349 0.09 233 232.841659704527 0.158340295473408 3 0.6 1.6 -3 17.8534375572462 16 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +437.236933767701 58712688.8564936 555.738575794214 "C20H36O10" "O10" "CHO" 20 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 436.229657315541 437.23812382356 -2.72804895081931 2.73 437 436.748711101363 0.25128889863737 3 0.5 1.8 -7 33.5562190285692 30 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +309.15509472766 51255377.5189322 392.632266533596 "C13H24O8" "O8" "CHO" 13 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.1478182755 309.15439419616 2.27336186873528 2.27 309 308.809889387024 0.190110612976184 2 0.615384615384615 1.84615384615385 -6 23.7036244418462 21 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +309.16895621051 105120643.618852 560.546352510485 "C17H24O5" "O5" "CHO" 17 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.16167975835 309.16965032926 -2.2524499170338 2.25 309 308.823735392018 0.176264607981807 6 0.294117647058824 1.41176470588235 1 23.7047979905462 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +233.153532445899 140331368.943965 645.719225506473 "C15H20O2" "O2" "CHO" 15 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.146255993739 233.15360633476 -0.318285818109904 0.32 233 232.893191128673 0.10680887132699 6 0.133333333333333 1.33333333333333 4 17.8574099909692 17 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +233.174075740332 69229086.9201508 576.900631675484 "C12H24O4" "O4" "CHO" 12 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.166799288172 233.17473570696 -2.84263998999937 2.84 233 232.91371148428 0.0862885157200708 1 0.333333333333333 2 -3 17.8590353272923 16 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +309.205434611529 341731766.305689 662.157555340223 "C18H28O4" "O4" "CHO" 18 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.198158159369 309.20603583456 -1.95076776128971 1.95 309 308.860173060929 0.13982693907127 5 0.222222222222222 1.55555555555556 1 23.7075968755692 22 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +309.241918272961 39632885.4382498 658.979179180876 "C19H32O3" "O3" "CHO" 19 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.234641820801 309.24242133986 -1.63209072144423 1.63 309 308.896615984378 0.103384015621543 4 0.157894736842105 1.68421052631579 1 23.7103957605923 22 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +235.096230632649 25376705.6065294 793.140473720792 "C13H14O4" "O4" "CHO" 13 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.088954180489 235.09648538796 -1.0882842033136 1.09 235 234.833720081272 0.166279918727582 7 0.307692307692308 1.07692307692308 3 18.0068622258308 17 0.9 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +235.097059185939 74666461.98 412.6987125 "C13H14O4" "O4" "CHO" 13 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.089782733779 235.09648538796 2.45118762681673 2.45 235 234.834547709392 0.16545229060759 7 0.307692307692308 1.07692307692308 3 18.0068622258308 17 0.9 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.148000574714 125198353.370878 441.782774781912 "C16H22O6" "O6" "CHO" 16 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.140724122554 311.14891488776 -2.94805865493111 2.95 311 310.800569937605 0.199430062394867 6 0.375 1.375 0 23.8570491104308 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +447.09139876759 223658659.720138 415.664281683558 "C21H18O11" "O11" "CHO" 21 18 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 446.08412231543 447.09218787166 -1.76895798455237 1.77 447 446.592172517597 0.407827482402865 13 0.523809523809524 0.857142857142857 2 34.3142239553462 32 0.9 44 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.175951682021 101367721.15723 606.197914695425 "C17H26O7" "O7" "CHO" 17 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.168675229861 343.17512963766 2.40245358643881 2.4 343 342.792758348581 0.207241651418713 5 0.411764705882353 1.52941176470588 -2 26.3206040911923 24 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.163470541142 20144898.0223243 713.748984753899 "C20H22O3" "O3" "CHO" 20 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.156194088982 311.16417102086 -2.25847405703116 2.26 311 310.81602263013 0.183977369869581 10 0.15 1.1 7 23.8582226591308 23 1 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +235.154632819017 38347722.7678656 533.572886239266 "C11H22O5" "O5" "CHO" 11 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.147356366857 235.15400026546 2.70151910659121 2.7 235 234.892057055237 0.107942944762613 1 0.454545454545455 2 -4 18.0112864471769 16 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +451.269958186889 75580878.0997705 736.922918854 "C25H38O7" "O7" "CHO" 25 38 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 450.262681734729 451.26903002046 2.06138875527594 2.06 451 450.766066120119 0.233933879880965 7 0.28 1.52 0 34.6355195052538 32 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +453.138436436 80811414.3992582 493.038948676533 "C21H24O11" "O11" "CHO" 21 24 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.13115998384 453.13913806306 -1.55182195362753 1.55 453 452.632458009725 0.367541990275186 10 0.523809523809524 1.14285714285714 -1 34.7793739700692 32 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +345.153385295514 141165831.831464 453.556568938417 "C16H24O8" "O8" "CHO" 16 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.146108843354 345.15439419616 -2.9316055596394 2.93 345 344.767983942036 0.232016057964074 5 0.5 1.5 -3 26.4728552110769 24 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.220928811078 120468581.501674 695.818675516397 "C18H30O4" "O4" "CHO" 18 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.213652358918 311.22168589836 -2.44053501900128 2.44 311 310.873416741649 0.126583258351047 4 0.222222222222222 1.66666666666667 0 23.8626468804769 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +237.061070979319 24615456.0422894 310.479150673696 "C8H12O8" "O8" "CHO" 8 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.053794527159 237.06049381336 2.44506113604898 2.45 237 236.796366469658 0.203633530341733 3 1 1.5 -5 18.1579397970154 16 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +237.075276506845 150903793.802494 341.963652114747 "C12H12O5" "O5" "CHO" 12 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.068000054685 237.07574994646 -2.00552220079527 2.01 237 236.810556135165 0.189443864834686 7 0.416666666666667 1 2 18.1591133457154 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +455.191820302786 176224154.038383 276.053125694939 "C22H30O10" "O10" "CHO" 22 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 454.184543850626 455.19117363216 1.42380588408967 1.42 455 454.683549049741 0.316450950258911 8 0.454545454545455 1.36363636363636 -2 34.93722286 32 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +261.07560237228 28779334.8264582 458.5967248 "C14H12O5" "O5" "CHO" 14 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.06832592012 261.07574994646 -0.567443880306754 0.57 261 260.78408302233 0.215916977669963 9 0.357142857142857 0.857142857142857 4 20.0052671918692 19 0.9 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +313.128264107885 247453001.176331 226.969029141876 "C15H20O7" "O7" "CHO" 15 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.120987655725 313.12817944626 0.271246178111766 0.27 313 312.778622290824 0.22137770917584 6 0.466666666666667 1.33333333333333 -1 24.0093002303154 22 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +457.221151526137 35135937.8188327 503.504118946603 "C26H32O7" "O7" "CHO" 26 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 456.213875073977 457.22207982906 -2.03479765448416 2.03 457 456.710614303719 0.289385696281101 11 0.269230769230769 1.23076923076923 4 35.0934464136077 33 0.9 54 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +237.133085988785 102082199.704595 279.620113742371 "C10H20O6" "O6" "CHO" 10 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.125809536625 237.13326482396 -0.757372416668237 0.76 237 236.868301066521 0.131698933478646 1 0.6 2 -5 18.1635375670615 16 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +237.148278581511 165589096.722478 454.105344408654 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141002129351 237.14852095706 -1.02640179738258 1.03 237 236.883476695063 0.116523304937431 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +313.200401821665 117528634.611138 695.0185885 "C17H28O5" "O5" "CHO" 17 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.193125369505 313.20095045686 -1.75735834764585 1.76 313 312.850679454989 0.149320545011449 4 0.294117647058824 1.64705882352941 -1 24.0148980003615 22 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +237.148279949358 428664129.83976 628.662688170864 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141003497198 237.14852095706 -1.02060929040945 1.02 237 236.883478061382 0.11652193861778 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +237.148280862976 239078353.352769 725.8844788 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141004410816 237.14852095706 -1.01674033531451 1.02 237 236.88347897398 0.11652102601991 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +315.180038998428 253711538.437601 548.7699662599 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.172762546268 315.18021501536 -0.56025522560583 0.56 315 314.828106151195 0.171893848805325 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +239.0765825642 83845874.2163603 296.4493099 "C8H14O8" "O8" "CHO" 8 14 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.06930611204 239.07614387716 1.84268626294963 1.84 239 238.809627516298 0.190372483702163 2 1 1.75 -6 18.3129898019231 16 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +239.09096963952 54397381.5642522 407.698483532311 "C12H14O5" "O5" "CHO" 12 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.08369318736 239.09140001026 -1.80764475803138 1.81 239 238.823998526881 0.176001473118987 6 0.416666666666667 1.16666666666667 1 18.3141633506231 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +239.091465239598 100916730.33252 368.209756382328 "C12H14O5" "O5" "CHO" 12 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.084188787438 239.09140001026 0.273975934110126 0.27 239 238.824493573568 0.175506426432463 6 0.416666666666667 1.16666666666667 1 18.3141633506231 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +349.221171421555 117031422.667616 527.042657536609 "C17H32O7" "O7" "CHO" 17 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.213894969395 349.22207982906 -2.60876294157388 2.61 349 348.831227941749 0.168772058251307 2 0.411764705882353 1.88235294117647 -5 26.7857541059154 24 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +315.216084457157 194903645.400936 687.980605808451 "C17H30O5" "O5" "CHO" 17 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.208808004997 315.21660052066 -1.64242214038398 1.64 315 314.864111361242 0.135888638757535 3 0.294117647058824 1.76470588235294 -2 24.1699480052692 22 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +315.252136121319 50862179.0014252 789.019972115281 "C18H34O4" "O4" "CHO" 18 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.244859669159 315.25298602596 -2.70459361506848 2.7 315 314.900122769794 0.0998772302058342 2 0.222222222222222 1.88888888888889 -2 24.1727468902923 22 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +239.200148633619 38410521.8361947 581.61781820868 "C15H26O2" "O2" "CHO" 15 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.192872181459 239.20055652616 -1.71244646101272 1.71 239 238.93305561074 0.0669443892601578 3 0.133333333333333 1.73333333333333 1 18.3225600056923 17 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +239.200149558732 23045284.1097963 691.330041795498 "C15H26O2" "O2" "CHO" 15 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.192873106572 239.20055652616 -1.70856257241572 1.71 239 238.93305653482 0.0669434651801453 3 0.133333333333333 1.73333333333333 1 18.3225600056923 17 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +241.055618989444 22020089.5214256 154.42989360102 "C7H12O9" "O9" "CHO" 7 12 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.048342537284 241.05540843566 0.877130755429568 0.88 241 240.78645413179 0.213545868210474 2 1.28571428571429 1.71428571428571 -7 18.4652409218077 16 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +241.070185475489 158913316.891004 403.915531725973 "C11H12O6" "O6" "CHO" 11 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.062909023329 241.07066456876 -1.99569884792832 2 241 240.801004352766 0.198995647233914 6 0.545454545454545 1.09090909090909 0 18.4664144705077 17 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +317.195948120701 100517568.736948 488.816631466851 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.188671668541 317.19586507916 0.262632878589794 0.26 317 316.841764291332 0.158235708667519 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +473.305633297866 37759740.2752352 722.679872406269 "C32H40O3" "O3" "CHO" 32 40 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 472.298356845706 473.30502159506 1.29516183389428 1.3 473 472.777135999409 0.222864000590505 13 0.09375 1.25 10 36.3305957802231 35 1 66 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +317.231582346442 39599211.7401061 584.49623007505 "C17H32O5" "O5" "CHO" 17 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.224305894282 317.23225058446 -2.11317727799472 2.11 317 316.877358727579 0.122641272421333 2 0.294117647058824 1.88235294117647 -3 24.3249980101769 22 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +319.065234654476 29240036.8725875 197.811833210515 "C12H14O10" "O10" "CHO" 12 14 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.057958202316 319.06597312176 -2.32180099540967 2.32 319 318.708963563064 0.291036436935599 6 0.833333333333333 1.16666666666667 -4 24.4660535899692 22 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +319.101948685732 50751199.14499 308.88360266298 "C13H18O9" "O9" "CHO" 13 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.094672233572 319.10235862706 -1.28874000024815 1.29 319 318.745636599105 0.254363400894874 5 0.692307692307692 1.38461538461538 -4 24.4688524749923 22 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +319.138668138025 124607407.063774 597.899913788873 "C14H22O8" "O8" "CHO" 14 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.131391685865 319.13874413236 -0.238877196496738 0.24 319 318.78231505013 0.217684949870318 4 0.571428571428571 1.57142857142857 -4 24.4716513600154 22 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +319.174630057078 29614342.3405306 500.183694102287 "C15H26O7" "O7" "CHO" 15 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.167353604918 319.17512963766 -1.57018178124012 1.57 319 318.818236813783 0.181763186217438 3 0.466666666666667 1.73333333333333 -4 24.4744502450385 22 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +477.264156713207 54150998.5761738 627.8149972 "C30H36O5" "O5" "CHO" 30 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 476.256880261047 477.26355071206 1.27242497098615 1.27 477 476.731239292141 0.26876070785886 13 0.166666666666667 1.2 8 36.6350980199923 35 1 62 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +319.210598237136 42658820.1590005 663.933500704501 "C16H30O6" "O6" "CHO" 16 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.203321784976 319.21151514296 -2.88150927777495 2.88 319 318.854164831449 0.145835168550548 2 0.375 1.875 -4 24.4772491300615 22 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +319.211362310522 51005341.1021561 573.602898621281 "C16H30O6" "O6" "CHO" 16 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.204085858362 319.21151514296 -0.480296906105299 0.48 319 318.854928051664 0.145071948335726 2 0.375 1.875 -4 24.4772491300615 22 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +243.085801134182 25767350.0773913 214.635242829603 "C11H14O6" "O6" "CHO" 11 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.078524682022 243.08631463256 -2.12120583057459 2.12 243 242.814369357008 0.185630642992095 5 0.545454545454545 1.27272727272727 -1 18.6214644754154 17 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +243.086820755952 158655015.7 487.821141289752 "C11H14O6" "O6" "CHO" 11 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.079544303792 243.08631463256 2.09073176114849 2.09 243 242.815387840259 0.18461215974088 5 0.545454545454545 1.27272727272727 -1 18.6214644754154 17 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +321.080760396159 40439570.9797775 165.642215314984 "C12H16O10" "O10" "CHO" 12 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.073483943999 321.08162318556 -2.69559786814497 2.7 321 320.722238750698 0.277761249301591 5 0.833333333333333 1.33333333333333 -5 24.6211035948769 22 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +243.122425437101 52304257.5525973 517.434510929453 "C12H18O5" "O5" "CHO" 12 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.115148984941 243.12270013786 -1.13458724136274 1.13 243 242.850952764903 0.14904723509693 4 0.416666666666667 1.5 -1 18.6242633604385 17 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +321.190422262025 77879641.7719177 513.592162207265 "C15H28O7" "O7" "CHO" 15 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.183145809865 321.19077970146 -1.11635930769703 1.12 321 320.831778167145 0.168221832854726 2 0.466666666666667 1.86666666666667 -5 24.6295002499462 22 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +321.205872158847 157546293.952548 535.337335959292 "C19H28O4" "O4" "CHO" 19 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.198595706687 321.20603583456 -0.511169365487097 0.51 321 320.847210812474 0.152789187525514 6 0.210526315789474 1.47368421052632 2 24.6306737986462 23 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +243.195186877923 83287443.9446276 655.794399185912 "C14H26O3" "O3" "CHO" 14 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.187910425763 243.19547114846 -1.17376022819958 1.17 243 242.92363295965 0.0763670403497656 2 0.214285714285714 1.85714285714286 -1 18.6298611304846 17 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +245.080951941323 94968190.0217109 481.831231129791 "C14H12O4" "O4" "CHO" 14 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.073675489163 245.08083532416 0.477794923062064 0.48 245 244.807292360934 0.192707639066185 9 0.285714285714286 0.857142857142857 5 18.774889144 18 1 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +323.148186729244 28701234.6470017 553.65884771082 "C17H22O6" "O6" "CHO" 17 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.140910277084 323.14891488776 -2.26037269018938 2.26 323 322.78735657707 0.212643422929659 7 0.352941176470588 1.29411764705882 1 24.7801260335077 23 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +245.101545143318 146381582.689166 404.760412135313 "C11H16O6" "O6" "CHO" 11 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.094268691158 245.10196469636 -1.71881562082112 1.72 245 244.827862568375 0.17213743162452 4 0.545454545454545 1.45454545454545 -2 18.7765144803231 17 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +359.133009244498 156965852.977695 342.586811552539 "C16H22O9" "O9" "CHO" 16 22 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.125732792338 359.13365875466 -1.8136372300198 1.81 359 358.73199811803 0.268001881969667 6 0.5625 1.375 -3 27.5481832540385 25 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +323.205878222536 331938011.127053 547.67045804277 "C15H30O7" "O7" "CHO" 15 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.198601770376 323.20642976526 -1.71180979981446 1.71 323 322.844983651526 0.155016348474476 1 0.466666666666667 2 -6 24.7845502548538 22 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +245.153563564879 183122215.776089 588.217389371596 "C16H20O2" "O2" "CHO" 16 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.146287112719 245.15360633476 -0.17518136984887 0.18 245 244.879822905702 0.120177094297759 7 0.125 1.25 5 18.7804869140462 18 1 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +323.257347688891 59735847.4473602 647.776252825704 "C20H34O3" "O3" "CHO" 20 34 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.250071236731 323.25807140366 -2.24581725056949 2.25 323 322.896395646615 0.103604353385435 4 0.15 1.7 1 24.7885226885769 23 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.090866276771 20237778.0565095 423.007399915154 "C15H16O8" "O8" "CHO" 15 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.083589824611 325.09179394096 -2.86242259124015 2.86 325 324.727866911259 0.272133088740532 8 0.533333333333333 1.06666666666667 0 24.9295782683692 23 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.127837292335 127662668.98437 420.903240543658 "C16H20O7" "O7" "CHO" 16 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.120560840175 325.12817944626 -1.05563782837102 1.06 325 324.764796644657 0.235203355342776 7 0.4375 1.25 0 24.9323771533923 23 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +247.1330845 101505362.449329 520.528329239693 "C15H18O3" "O3" "CHO" 15 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.12580804784 247.13287089326 0.867876236542249 0.87 247 246.857133490063 0.142866509937136 7 0.2 1.2 4 18.9327380339308 18 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.142787940137 878884237.469554 747.525596355179 "C20H20O4" "O4" "CHO" 20 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.135511487977 325.14343557936 -1.99805081536826 2 325 324.779730598432 0.220269401567691 11 0.2 1 7 24.9335507020923 24 1 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +247.153419195496 61600349.822734 656.38519288684 "C12H22O5" "O5" "CHO" 12 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.146142743336 247.15400026546 -2.36067060618262 2.36 247 246.877445479656 0.122554520343755 2 0.416666666666667 1.83333333333333 -3 18.9343633702538 17 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +247.153939180702 301072914.512492 517.432167649803 "C12H22O5" "O5" "CHO" 12 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.146662728542 247.15400026546 -0.248164071530054 0.25 247 246.877964884242 0.12203511575791 2 0.416666666666667 1.83333333333333 -3 18.9343633702538 17 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +247.169061870882 465094987.642793 694.52977724355 "C16H22O2" "O2" "CHO" 16 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.161785418722 247.16925639856 -0.790243204030199 0.79 247 246.893070688291 0.106929311708853 6 0.125 1.375 4 18.9355369189538 18 1 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.200226221673 436427836.400878 624.971590274595 "C18H28O5" "O5" "CHO" 18 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.192949769513 325.20095045686 -2.23396340814895 2.23 325 324.83710474387 0.162895256129957 5 0.277777777777778 1.55555555555556 0 24.9379749234385 23 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.200226863784 269823230.429959 653.321681299693 "C18H28O5" "O5" "CHO" 18 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.192950411624 325.20095045686 -2.2319827592058 2.23 325 324.837105385264 0.16289461473599 5 0.277777777777778 1.55555555555556 0 24.9379749234385 23 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +361.257541412133 36168002.5894327 630.174452369937 "C19H36O6" "O6" "CHO" 19 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.250264959973 361.25846533436 -2.56466772371481 2.56 361 360.854158014067 0.145841985932748 2 0.315789473684211 1.89473684210526 -4 27.7116299140154 25 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.236429457353 38414450.717917 659.856293752094 "C19H32O4" "O4" "CHO" 19 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.229153005193 325.23733596216 -2.79587692409351 2.8 325 324.873267554694 0.126732445306402 4 0.210526315789474 1.68421052631579 0 24.9407738084615 23 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +499.288822984076 23128292.5564576 696.070263572641 "C26H42O9" "O9" "CHO" 26 42 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 498.281546531916 499.29015939266 -2.68203507293583 2.68 499 498.731312623893 0.268687376107209 6 0.346153846153846 1.61538461538462 -3 38.3294525338846 35 0.9 54 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +327.106681872755 150542764.300104 437.127378714478 "C15H18O8" "O8" "CHO" 15 18 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.099405420595 327.10744400476 -2.33711559208868 2.34 327 326.741431629541 0.258568370459443 7 0.533333333333333 1.2 -1 25.0846282732769 23 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.133523321168 122716051.254698 165.402343813755 "C11H20O6" "O6" "CHO" 11 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.126246869008 249.13326482396 1.04179711439754 1.04 249 248.855338603372 0.144661396627924 2 0.545454545454545 1.81818181818182 -4 19.0866144901385 17 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +327.159087901286 33929713.839646 762.517768078145 "C20H22O4" "O4" "CHO" 20 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.151811449126 327.15908564316 0.00692354277232969 0.01 327 326.793779141032 0.206220858968095 10 0.2 1.1 6 25.088600707 24 1 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +327.180527536689 92776156.6934022 627.344365359625 "C17H26O6" "O6" "CHO" 17 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.173251084529 327.18021501536 0.958145181993568 0.96 327 326.815194836746 0.184805163253543 5 0.352941176470588 1.52941176470588 -1 25.0902260433231 23 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.148290324881 21647018.2008871 693.330951190241 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.141013872721 249.14852095706 -0.929439980163192 0.93 249 248.870089118117 0.129910881883177 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.148816119305 87684265.8180305 460.767246166077 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.141539667145 249.14852095706 1.18949147078442 1.19 249 248.870614325434 0.129385674565953 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +249.169399166473 158641061.564314 504.002040383533 "C12H24O5" "O5" "CHO" 12 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.162122714313 249.16965032926 -1.01209154819298 1.01 249 248.891174389388 0.108825610612286 1 0.416666666666667 2 -4 19.0894133751615 17 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +329.086022088275 70944135.2838794 265.629257953111 "C14H16O9" "O9" "CHO" 14 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.078745636115 329.08670856326 -2.09240919789361 2.09 329 328.718561696093 0.281438303906725 7 0.642857142857143 1.14285714285714 -2 25.2368793931615 23 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +365.180231127588 147091957.187123 483.715202310024 "C16H28O9" "O9" "CHO" 16 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.172954675428 365.18060894606 -1.037469881067 1.04 365 364.772467619142 0.227532380857724 3 0.5625 1.75 -6 28.0133332687615 25 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +301.164221468328 71362756.6627083 599.082908074165 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.156945016168 301.16456495156 -1.14434544238509 1.14 301 300.82793880816 0.172061191839703 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +301.164222063021 28328169.6436897 662.732111869613 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.156945610861 301.16456495156 -1.14236416660527 1.14 301 300.827939402189 0.172060597810741 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +415.320307417715 20714290.9423802 738.838470715591 "C27H42O3" "O3" "CHO" 27 42 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.313030965555 415.32067165886 -0.87914479566723 0.88 415 414.856557052153 0.143442947846893 7 0.111111111111111 1.55555555555556 4 31.8702611697462 30 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +329.174962901292 61395339.7724916 385.375203611781 "C20H24O4" "O4" "CHO" 20 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.167686449132 329.17473570696 0.6923117095128 0.69 329 328.807403197004 0.192596802996093 9 0.2 1.2 5 25.2436507119077 24 1 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +367.189668882483 77480764.5756688 1271.50282874464 "C23H26O4" "O4" "CHO" 23 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.182392430323 367.19038577076 -1.95773552162453 1.96 367 366.779661617889 0.220338382111322 11 0.173913043478261 1.1304347826087 7 28.1679314860462 27 1 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +329.231873592737 138965841.648087 593.243864143523 "C18H32O5" "O5" "CHO" 18 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.224597140577 329.23225058446 -1.14857852297394 1.15 329 328.864250341462 0.135749658537577 3 0.277777777777778 1.77777777777778 -2 25.2480749332538 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +251.09104322386 130395593.378555 462.951101230604 "C13H14O5" "O5" "CHO" 13 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.0837667717 251.09140001026 -1.42666757055839 1.43 251 250.810672721853 0.189327278146948 7 0.384615384615385 1.07692307692308 2 19.2372402737 18 0.9 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +329.231874242637 101710219.893336 693.760725029301 "C18H32O5" "O5" "CHO" 18 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.224597790477 329.23225058446 -1.14659847404615 1.15 329 328.864250990637 0.13574900936328 3 0.277777777777778 1.77777777777778 -2 25.2480749332538 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +331.138363126952 175748490.171587 130.178179883049 "C15H22O8" "O8" "CHO" 15 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.131086674792 331.13874413236 -1.15410339514289 1.15 331 330.768611072432 0.231388927568275 5 0.533333333333333 1.46666666666667 -3 25.3947282830923 23 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +331.17475446817 72906846.5692099 480.648395143507 "C16H26O7" "O7" "CHO" 16 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.16747801601 331.17512963766 -1.13630055945891 1.14 331 330.804961778753 0.195038221246932 4 0.4375 1.625 -3 25.3975271681154 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +251.12788884478 71290299.71 677.891250549117 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.12061239262 251.12778551556 0.413117571590388 0.41 251 250.847477200624 0.152522799376442 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +251.148714656194 81827744.57 376.712520248583 "C11H22O6" "O6" "CHO" 11 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.141438204034 251.14891488776 -0.800473393914792 0.8 251 250.86827975775 0.131720242249514 1 0.545454545454545 2 -5 19.2416644950462 17 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +331.190930959112 25003955.5873634 640.480313755847 "C20H26O4" "O4" "CHO" 20 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.183654506952 331.19038577076 1.65116699304255 1.65 331 330.821120206881 0.178879793119279 8 0.2 1.3 4 25.3987007168154 24 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +331.247553677299 69586220.22 594.115797271509 "C18H34O5" "O5" "CHO" 18 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.240277225139 331.24790064826 -1.0506621539925 1.05 331 330.877679699635 0.122320300365288 2 0.277777777777778 1.88888888888889 -3 25.4031249381615 23 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +331.283964897686 41751491.1216618 925.858690842933 "C19H38O4" "O4" "CHO" 19 38 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.276688445526 331.28428615356 -0.972687099100755 0.97 331 330.914050262928 0.0859497370722124 1 0.210526315789474 2 -3 25.4059238231846 23 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +371.169338777584 58551000.709083 520.472425520938 "C18H26O8" "O8" "CHO" 18 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.162062325424 371.17004425996 -1.90587433928578 1.91 371 370.754887778032 0.245112221967872 6 0.444444444444444 1.44444444444444 -2 28.4740590621385 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +251.200533002989 36207660.5482196 783.007924972806 "C16H26O2" "O2" "CHO" 16 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.193256550829 251.20055652616 -0.0940200040535376 0.09 251 250.920040243717 0.0799597562834435 4 0.125 1.625 2 19.2456369287692 18 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +253.0706551 96832693.1072372 257.305594748108 "C12H12O6" "O6" "CHO" 12 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.06337864784 253.07066456876 -0.0375649966316851 0.04 253 252.788074145687 0.211925854312852 7 0.5 1 1 19.3894913935846 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +253.106314880516 175800277.105367 427.4575952018 "C13H16O5" "O5" "CHO" 13 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.099038428356 253.10705007406 -2.91628856885735 2.92 253 252.823694108174 0.17630589182636 6 0.384615384615385 1.23076923076923 1 19.3922902786077 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.101167980934 699143201.455643 1010.50645534574 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093891528774 279.10157076566 -1.44837674696598 1.45 279 278.789521123392 0.21047887660751 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +253.179819702577 261140176.806015 627.47814389983 "C15H24O3" "O3" "CHO" 15 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.172543250417 253.17982108466 -0.00548070378937215 0.01 253 252.897116854094 0.102883145906333 4 0.2 1.6 1 19.3978880486538 18 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +253.194687175007 59761741.4643616 596.809177319862 "C19H24" "" "CH" 19 24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.187410722847 253.19507721776 -1.54663847762682 1.55 253 252.911967725371 0.0880322746288584 8 0 1.26315789473684 8 19.3990615973538 19 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +335.2071599542 73363417.5242883 624.756559793189 "C16H30O7" "O7" "CHO" 16 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 334.19988350204 335.20642976526 2.18488687771317 2.18 335 334.832864644793 0.16713535520654 2 0.4375 1.875 -5 25.7076271779308 23 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +335.221983069299 48349088.0814597 470.737229499949 "C20H30O4" "O4" "CHO" 20 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 334.214706617139 335.22168589836 0.889161766571514 0.89 335 334.84767120827 0.15232879173027 6 0.2 1.5 2 25.7088007266308 24 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +373.272987878718 23320690.2314763 781.255642677449 "C24H36O3" "O3" "CHO" 24 36 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.265711426558 373.27372146746 -1.9706051871173 1.97 373 372.856187925787 0.143812074213315 7 0.125 1.5 4 28.6358803857923 27 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +255.086344900556 56167110.0041532 358.166630915749 "C12H14O6" "O6" "CHO" 12 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.079068448396 255.08631463256 0.119128254817938 0.12 255 254.801513209004 0.198486790995503 6 0.5 1.16666666666667 0 19.5445413984923 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +375.09218553491 62909956.9370373 198.974140452875 "C15H18O11" "O11" "CHO" 15 18 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.08490908275 375.09218787166 -0.00624657638209986 0.01 375 374.673354249624 0.326645750376201 7 0.733333333333333 1.2 -4 28.7757624168846 26 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +337.236493410108 349579787.690273 661.721057781277 "C20H32O4" "O4" "CHO" 20 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.229216957948 337.23733596216 -2.50588589424017 2.51 337 336.859932128835 0.140067871164604 5 0.2 1.6 1 25.8638507315385 24 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +375.200415227562 147776009.117211 550.195506456014 "C18H30O8" "O8" "CHO" 18 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.193138775402 375.20134438756 -2.48310271265999 2.48 375 374.781463092034 0.21853690796587 4 0.444444444444444 1.66666666666667 -4 28.7841590719538 26 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +375.273570098515 74121122.1371541 603.440780305108 "C20H38O6" "O6" "CHO" 20 38 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.266293646355 375.27411539816 -1.45698304728174 1.46 375 374.854536277605 0.145463722395334 2 0.3 1.9 -4 28.789756842 26 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.195041906561 59620341.4082084 615.748747438136 "C17H26O3" "O3" "CHO" 17 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.187765454401 279.19547114846 -1.54299344647209 1.54 279 278.883290228555 0.116709771444505 5 0.176470588235294 1.52941176470588 2 21.3990918997154 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +349.23781288152 29723974.2244966 691.368366589972 "C21H32O4" "O4" "CHO" 21 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.23053642936 349.23733596216 1.36955065708166 1.37 349 348.847850819711 0.1521491802892 6 0.19047619047619 1.52380952380952 2 26.7869276546154 25 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +377.144779900262 34178842.9212634 553.815921058028 "C16H24O10" "O10" "CHO" 16 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.137503448102 377.14422344076 1.4794044647981 1.48 377 376.72365666977 0.276343330229565 5 0.625 1.5 -5 28.9336113068154 26 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +339.252436055406 173859319.991454 651.482007133249 "C20H34O4" "O4" "CHO" 20 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.245159603246 339.25298602596 -1.62595247379071 1.63 339 338.873623754566 0.12637624543396 4 0.2 1.7 0 26.0189007364462 24 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +377.181146807019 36852206.0101355 469.199297785449 "C17H28O9" "O9" "CHO" 17 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.173870354859 377.18060894606 1.42982009491112 1.43 377 376.759982968914 0.240017031085586 4 0.529411764705882 1.64705882352941 -5 28.9364101918385 26 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +341.195163027526 331208128.665361 621.4303679 "C18H28O6" "O6" "CHO" 18 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.187886575366 341.19586507916 -2.06371732121617 2.06 341 340.814181460393 0.185818539606544 5 0.333333333333333 1.55555555555556 -1 26.1683529713077 24 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +255.231286497577 28744438.6307366 833.613619111504 "C16H30O2" "O2" "CHO" 16 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.224010045417 255.23185665376 -2.24273145123547 2.24 255 254.946292962943 0.0537070370565971 2 0.125 1.875 0 19.5557369385846 18 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +341.232378812383 195349108.645953 709.710553229585 "C19H32O5" "O5" "CHO" 19 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.225102360223 341.23225058446 0.376891423174207 0.38 341 340.851355689773 0.148644310227382 4 0.263157894736842 1.68421052631579 -1 26.1711518563308 24 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +257.137835278857 33309338.9035295 737.674541340958 "C13H20O5" "O5" "CHO" 13 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.130558826697 257.13835020166 -2.01039190858426 2.01 257 256.850712874822 0.149287125178091 4 0.384615384615385 1.53846153846154 -1 19.7023902884231 18 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.044608845503 58146733.4983053 194.900961011564 "C17H10O8" "O8" "CHO" 17 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.037332393343 343.04484374956 -0.686778999807617 0.69 343 342.661562170648 0.338437829352074 13 0.470588235294118 0.588235294117647 5 26.3105820998 25 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.0446095 67634925.9743873 271.55433605433 "C17H10O8" "O8" "CHO" 17 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.03733304784 343.04484374956 -0.684865473455804 0.68 343 342.661562824414 0.338437175585909 13 0.470588235294118 0.588235294117647 5 26.3105820998 25 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +283.139515447227 142465462.631132 164.083264601362 "C11H22O8" "O8" "CHO" 11 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.132238995067 283.13874413236 2.73387709870507 2.73 283 282.823359334828 0.176640665172329 1 0.727272727272727 2 -7 21.7024205907846 19 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.101742947235 141328241.046816 451.159273770574 "C15H18O9" "O9" "CHO" 15 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.094466495075 343.10235862706 -1.79973628716343 1.8 343 342.718632475931 0.281367524068514 7 0.6 1.2 -2 26.3150063211462 24 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +257.210887710932 76661013.9381832 674.763077067104 "C15H28O3" "O3" "CHO" 15 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.203611258772 257.21112121226 -0.911389682634148 0.91 257 256.923683735899 0.0763162641013651 2 0.2 1.86666666666667 -1 19.7079880584692 18 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.1392698 63613921.39 421.807094942433 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.13199334784 343.13874413236 1.53644689843183 1.54 343 342.756117425878 0.243882574122495 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.139270488266 39143734.9735938 475.726159211369 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.131994036106 343.13874413236 1.53845859252929 1.54 343 342.756118113375 0.243881886625047 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +381.211926465294 147671899.849254 334.341271018819 "C17H32O9" "O9" "CHO" 17 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.204650013134 381.21190907366 0.0457428231332879 0.05 381 380.786261822614 0.21373817738629 2 0.529411764705882 1.88235294117647 -7 29.2465102016538 26 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +283.190032092455 91790270.4446445 508.313039424984 "C16H26O4" "O4" "CHO" 16 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.182755640295 283.19038577076 -1.25336611790052 1.25 283 282.873819572718 0.126180427281668 4 0.25 1.625 0 21.7063930245077 20 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.210931027628 594443514.053135 371.977404956547 "C18H30O6" "O6" "CHO" 18 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.203654575468 343.21151514296 -1.70692312643832 1.71 343 342.827698635939 0.172301364061468 4 0.333333333333333 1.66666666666667 -2 26.3234029762154 24 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +345.08085815087 74142522.01 223.489474993538 "C14H16O10" "O10" "CHO" 14 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.07358169871 345.08162318556 -2.22346245308337 2.22 345 344.69553778185 0.304462218150491 7 0.714285714285714 1.14285714285714 -3 26.4672574410308 24 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +259.15372323861 91159620.9835058 576.228193508224 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.14644678645 259.15400026546 -1.07313834250709 1.07 259 258.86434987607 0.135650123930077 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +259.153723238901 85195142.5113553 583.835925394186 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.146446786741 259.15400026546 -1.07313721509038 1.07 259 258.864349876361 0.135650123639323 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +385.127072703372 175855378.328113 150.809527868777 "C21H20O7" "O7" "CHO" 21 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.119796251212 385.12817944626 -2.88124407749732 2.88 385 384.697036373426 0.302963626574012 12 0.333333333333333 0.952380952380952 5 29.5477617687769 28 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +385.185910135392 90207574.169114 650.964570510004 "C19H28O8" "O8" "CHO" 19 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.178633683232 385.18569432376 0.561748137704588 0.56 385 384.755808107044 0.244191892956223 6 0.421052631578947 1.47368421052632 -2 29.5521859901231 27 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +345.190388635287 185784824.022966 541.77928411575 "C17H28O7" "O7" "CHO" 17 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.183112183127 345.19077970146 -1.13621545959698 1.14 345 344.804945963549 0.19505403645087 4 0.411764705882353 1.64705882352941 -3 26.4756540961 24 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +259.190675905738 64656288.9718862 550.497243356705 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.183399453578 259.19038577076 1.12375535613766 1.12 259 258.90126128152 0.0987387184803197 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +259.205236189027 241999271.396477 287.878102408943 "C18H26O" "O" "CHO" 18 26 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.197959736867 259.20564190386 -1.57133245129792 1.57 259 258.915805306666 0.0841946933336999 6 0.0555555555555556 1.44444444444444 5 19.8614127270538 19 1 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +387.12774950533 21005951.1448888 451.521696957375 "C17H22O10" "O10" "CHO" 17 22 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.12047305317 387.12857337696 -2.13371651470279 2.13 387 386.695479201794 0.30452079820634 7 0.588235294117647 1.29411764705882 -3 29.7016382249846 27 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +261.148075184002 119040375.056861 553.646211268833 "C16H20O3" "O3" "CHO" 16 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.140798731842 261.14852095706 -1.71358379837919 1.71 261 260.856474910263 0.143525089737011 7 0.1875 1.25 4 20.0108649619154 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +347.184418213896 196056960.023531 431.561524354824 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.177141761736 347.18530039306 -2.54834608528306 2.55 347 346.796748990917 0.203251009083147 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +347.184420901798 86619392.119046 697.841956525437 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.177144449638 347.18530039306 -2.54058153788362 2.54 347 346.796751675818 0.203248324182482 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +347.185288296729 113257986.164616 596.921805641379 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.178011844569 347.18530039306 -0.0349425167485945 0.03 347 346.797618102208 0.202381897792407 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +261.170161949777 98626047.8549004 490.819456407632 "C13H24O5" "O5" "CHO" 13 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.162885497617 261.16965032926 1.96653921663979 1.97 261 260.878537013758 0.121462986241966 2 0.384615384615385 1.84615384615385 -3 20.0124902982385 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +261.205849255758 191718970.017912 730.50823624959 "C14H28O4" "O4" "CHO" 14 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.198572803598 261.20603583456 -0.71706312607748 0.72 261 260.914184470974 0.0858155290256377 1 0.285714285714286 2 -3 20.0152891832615 18 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.091078275692 96804643.8676134 415.848778436571 "C14H14O5" "O5" "CHO" 14 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.083801823532 263.09140001026 -1.22760188058718 1.23 263 262.797308427343 0.202691572657159 8 0.357142857142857 1 3 20.1603171967769 19 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.127158569519 22444632.9752297 524.091789663732 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.119882117359 263.12778551556 -2.39182940237487 2.39 263 262.833348433591 0.166651566408575 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.1271586 160957215.059434 479.294330677274 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.11988214784 263.12778551556 -2.39171311570245 2.39 263 262.833348464038 0.166651535961648 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.127731809573 98687587.2649183 541.748346 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.120455357413 263.12778551556 -0.20489048413486 0.2 263 262.83392103356 0.166078966439557 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.127733321539 27692883.4464109 757.5359329 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.120456869379 263.12778551556 -0.199122272380325 0.2 263 262.833922543838 0.166077456161815 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +315.180789273921 206904580.398038 502.44859774476 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.173512821761 315.18021501536 1.82783887750029 1.83 315 314.828855588923 0.171144411076625 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +349.2369357 73273556.09 571.240075125326 "C21H32O4" "O4" "CHO" 21 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.22965924784 349.23733596216 -1.14942007194269 1.15 349 348.84697461766 0.153025382340445 6 0.19047619047619 1.52380952380952 2 26.7869276546154 25 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.210779760648 24255903.1921241 720.797751903011 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203503308488 269.21112121226 -1.27310645745205 1.27 269 268.91017659895 0.0898234010501255 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.163819608309 159930995.896627 639.294761 "C16H22O3" "O3" "CHO" 16 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.156543156149 263.16417102086 -1.34046835831646 1.34 263 262.869968536338 0.130031463662021 6 0.1875 1.375 3 20.1659149668231 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.185017197282 56081070.7362733 594.648490048518 "C13H26O5" "O5" "CHO" 13 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.177740745122 263.18530039306 -1.08016713096862 1.08 263 262.891142455894 0.108857544106229 1 0.384615384615385 2 -4 20.1675403031462 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.199915346605 30407203.4090923 712.6438282 "C17H26O2" "O2" "CHO" 17 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.192638894445 263.20055652616 -2.44545215944584 2.45 263 262.90602396981 0.0939760301898218 5 0.117647058823529 1.52941176470588 3 20.1687138518462 19 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +263.200487843713 82384172.3425496 662.7254354 "C17H26O2" "O2" "CHO" 17 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.193211391553 263.20055652616 -0.261953566992898 0.26 263 262.906595827663 0.0934041723372161 5 0.117647058823529 1.52941176470588 3 20.1687138518462 19 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +264.997950105301 22935621.8636681 301.123453 "C11H4O8" "O8" "CHO" 11 4 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 263.990673653141 264.99789355816 0.214201283066556 0.21 265 264.702051026832 0.297948973168275 10 0.727272727272727 0.363636363636364 2 20.3069705466154 19 0.9 24 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +265.048897201862 40588967.022738 169.308515724861 "C16H8O4" "O4" "CHO" 16 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.041620749702 265.04953519656 -2.41626564840911 2.42 265 264.75294123541 0.247058764590406 13 0.25 0.5 9 20.3109429803385 20 1 34 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +355.160039122111 79158431.5800819 142.842921735156 "C14H26O10" "O10" "CHO" 14 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.152762669951 355.15987350456 0.467644385391221 0.47 355 354.763464249575 0.236535750425162 2 0.714285714285714 1.85714285714286 -8 27.2425074655692 24 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +265.0853887339 58976495.0391841 1152.90192761909 "C17H12O3" "O3" "CHO" 17 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.07811228174 265.08592070186 -2.01443412104185 2.01 265 264.789392020677 0.210607979323129 12 0.176470588235294 0.705882352941177 9 20.3137418653615 20 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +265.085390693353 24588005.3346294 1318.93141229107 "C17H12O3" "O3" "CHO" 17 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.078114241193 265.08592070186 -2.00701413105645 2.01 265 264.789393977942 0.210606022058073 12 0.176470588235294 0.705882352941177 9 20.3137418653615 20 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +355.2468814 362512968.698093 707.535399 "C20H34O5" "O5" "CHO" 20 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.23960494784 355.24790064826 -2.87728488216105 2.88 355 354.850209558601 0.149790441399432 4 0.25 1.7 -1 27.2492787843154 25 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +355.262156982465 86859399.8559147 698.565919844877 "C24H34O2" "O2" "CHO" 24 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.254880530305 355.26315678136 -2.82225863342334 2.82 355 354.865468084214 0.134531915786283 8 0.0833333333333333 1.41666666666667 6 27.2504523330154 26 1 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.060661628738 429590390.378152 220.05498160461 "C18H12O8" "O8" "CHO" 18 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.053385176578 357.06049381336 0.471320832753853 0.47 357 356.661964504132 0.338035495868439 13 0.444444444444444 0.666666666666667 5 27.3887090277846 26 0.9 38 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.060732947838 24753251.1066146 300.535125332901 "C18H12O8" "O8" "CHO" 18 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.053456495678 357.06049381336 0.671625211494203 0.67 357 356.662035743596 0.33796425640395 13 0.444444444444444 0.666666666666667 5 27.3887090277846 26 0.9 38 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.080583043352 32959534.0523894 391.523786855691 "C15H16O10" "O10" "CHO" 15 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.073306591192 357.08162318556 -2.92114626033883 2.92 357 356.681863674316 0.318136325683952 8 0.666666666666667 1.06666666666667 -2 27.3903343641077 25 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.117711213673 41577484.59 503.171117183942 "C16H20O9" "O9" "CHO" 16 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.110434761513 357.11800869086 -0.835350941675658 0.84 357 356.71895038699 0.281049613009657 7 0.5625 1.25 -2 27.3931332491308 25 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +265.179233850107 38845257.8417397 742.968758919951 "C16H24O3" "O3" "CHO" 16 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.171957397947 265.17982108466 -2.22292539594025 2.22 265 264.883132348589 0.116867651411269 5 0.1875 1.5 2 20.3209649717308 19 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +265.215744023371 230359046.746932 299.089839109936 "C17H28O2" "O2" "CHO" 17 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.208467571211 265.21620658996 -1.75076368018746 1.75 265 264.919601754267 0.0803982457329084 4 0.117647058823529 1.64705882352941 2 20.3237638567538 19 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.190170905733 187506413.301998 562.829691066334 "C18H28O7" "O7" "CHO" 18 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.182894453573 357.19077970146 -1.70922224636742 1.71 357 356.791329169911 0.20867083008909 5 0.388888888888889 1.55555555555556 -2 27.3987310191769 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.190171580685 25918601.3651627 616.976112620306 "C18H28O7" "O7" "CHO" 18 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.182895128525 357.19077970146 -1.70732728410489 1.71 357 356.791329844109 0.208670155890786 5 0.388888888888889 1.55555555555556 -2 27.3987310191769 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.191078835296 39312805.54 713.991286040034 "C18H28O7" "O7" "CHO" 18 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.183802383136 357.19077970146 0.839829981178803 0.84 357 356.792236085672 0.207763914328325 5 0.388888888888889 1.55555555555556 -2 27.3987310191769 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +267.122369547836 119762382.344795 754.569058710899 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.115093095676 267.12270013786 -1.24228212732374 1.24 267 266.824098323639 0.175901676361491 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +267.122418171045 920636657.315155 300.687673473364 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.115141718885 267.12270013786 -1.05956697214396 1.06 267 266.824146892554 0.175853107445619 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +267.12295386121 766738141.138855 554.150345090884 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.11567740905 267.12270013786 0.953432554317845 0.95 267 266.824681984563 0.175318015437028 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +267.144043007651 146374914.521394 143.606349019739 "C11H22O7" "O7" "CHO" 11 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.136766555491 267.14382951006 0.802210058266383 0.8 267 266.845747582675 0.154252417325324 1 0.636363636363636 2 -6 20.4720425429154 18 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +403.195373883544 390714472.170174 366.743322132985 "C19H30O9" "O9" "CHO" 19 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 402.188097431384 403.19625900986 -2.20077700374462 2.2 403 402.745162327085 0.254837672914505 5 0.473684210526316 1.57894736842105 -4 30.9376140429 28 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +267.195614523553 160360350.520291 588.497625463138 "C16H26O3" "O3" "CHO" 16 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.188338071393 267.19547114846 0.538622743685577 0.54 267 266.897261513361 0.102738486638771 4 0.1875 1.625 1 20.4760149766385 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +359.206083268496 254183012.75028 330.613525182747 "C18H30O7" "O7" "CHO" 18 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.198806816336 359.20642976526 -0.96733087157752 0.97 359 358.80499054692 0.195009453079706 4 0.388888888888889 1.66666666666667 -3 27.5537810240846 25 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +371.242277677745 449357761.683002 663.623620386627 "C20H34O6" "O6" "CHO" 20 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.235001225585 371.24281527056 -1.45203131319821 1.45 371 370.827745233966 0.172254766034428 4 0.3 1.7 -2 28.4796568321846 26 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +359.278267806528 53635895.7402612 646.039841791667 "C20H38O5" "O5" "CHO" 20 38 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.270991354368 359.27920077586 -2.60408839816273 2.6 359 358.877094483052 0.122905516947696 2 0.25 1.9 -3 27.5593787941308 25 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +359.315741281198 24648090.6055374 962.470693829657 "C21H42O4" "O4" "CHO" 21 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.308464829038 359.31558628116 0.432588267352061 0.43 359 358.914526114506 0.0854738854943093 1 0.19047619047619 2 -3 27.5621776791538 25 0.9 44 1 0 0 0 0 0 0 0 0 0 "Unambiguous" +407.190204755182 164676967.893588 521.225247528797 "C18H30O10" "O10" "CHO" 18 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.182928303022 407.19117363216 -2.38532176140585 2.39 407 406.735532534884 0.264467465115956 4 0.555555555555556 1.66666666666667 -6 31.2449151676923 28 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +407.22659111443 270332205.929435 371.886923599262 "C19H34O9" "O9" "CHO" 19 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.21931466227 407.22755913746 -2.38300591591165 2.38 407 406.771878264798 0.228121735201739 3 0.473684210526316 1.78947368421053 -6 31.2477140527154 28 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +361.184761674803 88142895.4151489 587.358897391807 "C17H28O8" "O8" "CHO" 17 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.177485222643 361.18569432376 -2.58941492814851 2.59 361 360.781459543242 0.218540456757864 4 0.470588235294118 1.64705882352941 -4 27.7060321439692 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +361.200420442837 161305884.711567 555.742338896937 "C21H28O5" "O5" "CHO" 21 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.193143990677 361.20095045686 -1.47147171399301 1.47 361 360.797100826556 0.202899173444109 8 0.238095238095238 1.33333333333333 3 27.7072056926692 26 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +361.200421125726 33605035.0957564 608.6628259 "C21H28O5" "O5" "CHO" 21 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.193144673566 361.20095045686 -1.46957581454054 1.47 361 360.797101508682 0.202898491317683 8 0.238095238095238 1.33333333333333 3 27.7072056926692 26 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +299.112839899239 80734340.25 457.191101821137 "C14H18O7" "O7" "CHO" 14 18 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.105563447079 299.11252938246 1.04163362622843 1.04 299 298.778847830058 0.221152169942457 6 0.5 1.28571428571429 -1 22.9311733023308 21 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.210778723392 59149270.3098 599.095938543424 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203502271232 269.21112121226 -1.27697388379719 1.28 269 268.910175562852 0.0898244371479109 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +299.128113594752 19921678.5153106 541.745502736978 "C18H18O4" "O4" "CHO" 18 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.120837142592 299.12778551556 1.10049064381578 1.1 299 298.794104470826 0.205895529174313 10 0.222222222222222 1 6 22.9323468510308 22 1 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +269.210779759833 20481777.922575 737.849164277252 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203503307673 269.21112121226 -1.27310949627133 1.27 269 268.910176598136 0.089823401864237 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +339.106580480059 22013112.2118084 327.420339850909 "C16H18O8" "O8" "CHO" 16 18 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.099304027899 339.10744400476 -2.55405642873525 2.55 339 338.727931042858 0.272068957142494 8 0.5 1.125 0 26.0077051963538 24 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +271.116987929864 108577752.080177 363.381465291143 "C13H18O6" "O6" "CHO" 13 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.109711477704 271.11761476016 -2.32065071833911 2.32 271 270.814256279095 0.185743720905123 5 0.461538461538462 1.38461538461538 -1 20.7777183313846 19 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +363.202121477666 123640709.900031 411.488671632464 "C17H30O8" "O8" "CHO" 17 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.194845025506 363.20134438756 2.14550294331381 2.15 363 362.796566744127 0.203433255872937 3 0.470588235294118 1.76470588235294 -5 27.8610821488769 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +271.154134758418 51893745.8590981 656.324952666371 "C14H22O5" "O5" "CHO" 14 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.146858306258 271.15400026546 0.497851275615826 0.5 271 270.851361629168 0.148638370831748 4 0.357142857142857 1.57142857142857 -1 20.7805172164077 19 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +363.216055919457 67589660.09 574.411124963564 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.208779467297 363.21660052066 -1.50355605347341 1.5 363 362.810485626596 0.189514373404165 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +363.216055919515 57151594.4452635 537.968656974198 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.208779467355 363.21660052066 -1.50355589339895 1.5 363 362.810485626654 0.189514373346242 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +271.190687279487 110994569.485144 650.796587780275 "C15H26O4" "O4" "CHO" 15 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.183410827327 271.19038577076 1.11594093105462 1.12 271 270.887873335366 0.112126664634332 3 0.266666666666667 1.73333333333333 -1 20.7833161014308 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +271.226049458266 39821345.8007275 810.6785914 "C16H30O3" "O3" "CHO" 16 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.218773006106 271.22677127606 -2.67123481450825 2.67 271 270.92319602842 0.076803971580091 2 0.1875 1.875 -1 20.7861149864538 19 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +365.143711940654 34459265.8331405 406.338450959632 "C15H24O10" "O10" "CHO" 15 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.136435488494 365.14422344076 -1.40469356037601 1.4 365 364.735989209859 0.264010790141356 4 0.666666666666667 1.6 -6 28.0105343837385 25 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +301.164219730989 40231292.2925806 454.113155662566 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.156943278829 301.16456495156 -1.15013355101334 1.15 301 300.827937072761 0.172062927238812 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +415.231729 52797386.7866564 732.4912798 "C21H34O8" "O8" "CHO" 21 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.22445254784 415.23264451516 -2.21019100734898 2.21 415 414.768077541891 0.231922458109352 5 0.380952380952381 1.61904761904762 -3 31.863489851 29 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +415.232862859968 105849829.691487 632.541304240809 "C21H34O8" "O8" "CHO" 21 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.225586407808 415.23264451516 0.527115695300077 0.53 415 414.76921013578 0.230789864219503 5 0.380952380952381 1.61904761904762 -3 31.863489851 29 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +415.268063979938 115019884.272242 719.9968122108 "C22H38O7" "O7" "CHO" 22 38 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.260787527778 415.26903002046 -2.33196225918095 2.33 415 414.804371949865 0.19562805013453 4 0.318181818181818 1.72727272727273 -3 31.8662887360231 29 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +367.189663353718 37680629.4840146 822.395667512514 "C23H26O4" "O4" "CHO" 23 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.182386901558 367.19038577076 -1.97283394250597 1.97 367 366.779656095297 0.220343904702816 11 0.173913043478261 1.1304347826087 7 28.1679314860462 27 1 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +381.174975139903 72508119.5500422 454.535353898596 "C16H28O10" "O10" "CHO" 16 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.167698687743 381.17552356836 -1.44259614601445 1.44 381 380.749351757403 0.250648242597265 3 0.625 1.75 -7 29.2437113166308 26 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +381.175971421112 110189528.203936 263.908422538507 "C16H28O10" "O10" "CHO" 16 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.168694968952 381.17552356836 1.17803690309422 1.18 381 380.750346926155 0.24965307384474 3 0.625 1.75 -7 29.2437113166308 26 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +275.127165415726 56224339.934727 527.1060224 "C16H18O4" "O4" "CHO" 16 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.119888963566 275.12778551556 -2.26214827517147 2.26 275 274.819955964951 0.18004403504915 8 0.25 1.125 4 21.0861930048769 20 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +367.210434036536 126337307.311018 642.044223082592 "C20H30O6" "O6" "CHO" 20 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.203157584376 367.21151514296 -2.95220399283713 2.95 367 366.800403585385 0.199596414614803 6 0.3 1.5 0 28.1695568223692 26 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +369.080570529955 100573690.941214 349.516992272572 "C16H16O10" "O10" "CHO" 16 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.073294077795 369.08162318556 -2.85990758332166 2.86 369 368.668451867689 0.331548132311354 9 0.625 1 -1 28.3134112871846 26 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +369.081520498199 78231118.4735492 272.577506155769 "C16H16O10" "O10" "CHO" 16 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.074244046039 369.08162318556 -0.278985456478217 0.28 369 368.66940077519 0.330599224810442 9 0.625 1 -1 28.3134112871846 26 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +277.106569324075 125729706.646371 385.925499370852 "C15H16O5" "O5" "CHO" 15 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.099292871915 277.10705007406 -1.74122135555312 1.74 277 276.797149653213 0.202850346787386 8 0.333333333333333 1.06666666666667 3 21.2384441247615 20 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +369.169078012127 40978122.9694206 670.857667536735 "C22H24O5" "O5" "CHO" 22 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.161801559967 369.16965032926 -1.5545261093543 1.55 369 368.756860521615 0.243139478384705 11 0.227272727272727 1.09090909090909 6 28.3201826059308 27 1 46 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +369.174784632822 25366956.4332936 344.612280233247 "C15H28O10" "O10" "CHO" 15 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.167508180662 369.17552356836 -2.00706341951824 2.01 369 368.762560770247 0.237439229753306 2 0.666666666666667 1.86666666666667 -8 28.3206343935538 25 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +369.190017637275 159255787.240375 557.286159347641 "C19H28O7" "O7" "CHO" 19 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.182741185115 369.19077970146 -2.0697987703868 2.07 369 368.777776765391 0.222223234609203 6 0.368421052631579 1.47368421052632 -1 28.3218079422538 26 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +369.2261934 358016339.728053 649.150666453537 "C20H32O6" "O6" "CHO" 20 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.21891694784 369.22716520676 -2.63920921838364 2.64 369 368.813912133936 0.186087866064042 5 0.3 1.6 -1 28.3246068272769 26 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +425.179504475429 196163697.761911 632.520617319769 "C21H28O9" "O9" "CHO" 21 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.172228023269 425.18060894606 -2.60382589435143 2.6 425 424.704745242354 0.295254757645523 8 0.428571428571429 1.33333333333333 -1 32.6287178841462 30 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +425.238330358159 26463899.0512268 360.171596790792 "C19H36O10" "O10" "CHO" 19 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.231053905999 425.23812382356 0.486844603059823 0.49 425 424.763505439578 0.236494560421704 2 0.526315789473684 1.89473684210526 -8 32.6331421054923 29 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +371.169340165239 20154749.1667475 625.9421674 "C18H26O8" "O8" "CHO" 18 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.162063713079 371.17004425996 -1.90212555521263 1.9 371 370.754889164138 0.245110835862363 6 0.444444444444444 1.44444444444444 -2 28.4740590621385 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.169348485716 174704884.455585 501.530254761226 "C15H24O5" "O5" "CHO" 15 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.162072033556 285.16965032926 -1.06222319474163 1.06 285 284.850925843612 0.149074156387769 4 0.333333333333333 1.6 -1 21.8586441443923 20 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.169350115764 321385742.61937 682.028753396412 "C15H24O5" "O5" "CHO" 15 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.162073663604 285.16965032926 -1.05648685657095 1.06 285 284.85092747184 0.149072528159877 4 0.333333333333333 1.6 -1 21.8586441443923 20 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +373.1491438 218451883.217759 345.041589856661 "C17H24O9" "O9" "CHO" 17 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.14186734784 373.14930881846 -0.443428902991553 0.44 373 372.732482132473 0.267517867526692 6 0.529411764705882 1.41176470588235 -3 28.6263101820231 26 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +279.101170038209 316797607.878269 1290.44975557328 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093893586049 279.10157076566 -1.44097896515126 1.44 279 278.78952317837 0.210476821629697 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +373.257503 298388466.739265 708.797984063577 "C20H36O6" "O6" "CHO" 20 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.25022654784 373.25846533436 -2.58518139510992 2.59 373 372.840720337623 0.159279662377457 3 0.3 1.8 -3 28.6347068370923 26 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +373.272987109714 34833788.7601509 721.783204640829 "C24H36O3" "O3" "CHO" 24 36 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.265710657554 373.27372146746 -1.9726709308197 1.97 373 372.856187157641 0.14381284235867 7 0.125 1.5 4 28.6358803857923 27 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +305.159762683678 70158288.2695941 481.562211027496 "C14H24O7" "O7" "CHO" 14 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.152486231518 305.15947957386 0.93081539970299 0.93 305 304.819018566495 0.180981433505224 3 0.5 1.71428571428571 -4 23.3963233170538 21 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +373.273953413712 40254237.4729523 638.33986456304 "C24H36O3" "O3" "CHO" 24 36 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.266676961552 373.27372146746 0.62306477152937 0.62 373 372.857152382656 0.142847617344387 7 0.125 1.5 4 28.6358803857923 27 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +431.190611176672 59228223.6524961 383.319783016533 "C20H30O10" "O10" "CHO" 20 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.183334724512 431.19117363216 -1.30747856232739 1.31 431 430.709139888154 0.290860111845859 6 0.5 1.5 -4 33.0910690138462 30 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +287.185161414748 393795305.099982 652.805244441464 "C15H26O5" "O5" "CHO" 15 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.177884962588 287.18530039306 -0.485636100172797 0.49 287 286.864487897919 0.135512102080781 3 0.333333333333333 1.73333333333333 -2 22.0136941493 20 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +307.116988586635 102314003.180283 567.094585607783 "C16H18O6" "O6" "CHO" 16 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.109712134475 307.11761476016 -2.04558529241078 2.05 307 306.774059013523 0.225940986476587 8 0.375 1.125 2 23.5469491006154 22 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +307.153103814296 85384653.3721039 483.872075127414 "C17H22O5" "O5" "CHO" 17 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.145827362136 307.15400026546 -2.92818351219845 2.93 307 306.810133914599 0.189866085401377 7 0.294117647058824 1.29411764705882 2 23.5497479856385 22 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +315.195056096973 363244779.88963 248.782956595822 "C20H26O3" "O3" "CHO" 20 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.187779644813 315.19547114846 -1.32103001412492 1.32 315 314.843106481513 0.156893518486697 8 0.15 1.3 5 24.1683226689462 23 1 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +391.195877648394 113403084.305227 569.609680080601 "C18H30O9" "O9" "CHO" 18 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.188601196234 391.19625900986 -0.977377260197686 0.98 391 390.75906483663 0.240935163369841 4 0.5 1.66666666666667 -5 30.0145371198231 27 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +467.264991468883 52212079.6203627 535.700400405852 "C25H38O8" "O8" "CHO" 25 38 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 466.257715016723 467.26394464276 2.24516633030752 2.25 467 466.743239205057 0.256760794942693 7 0.32 1.52 -1 35.8658975531231 33 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +377.180165241516 23883309.148996 611.04110847789 "C17H28O9" "O9" "CHO" 17 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.172888789356 377.18060894606 -1.17952291932166 1.18 377 376.759002499436 0.240997500563708 4 0.529411764705882 1.64705882352941 -5 28.9364101918385 26 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +309.081440849647 114425667.311645 268.28122230223 "C11H16O10" "O10" "CHO" 11 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.074164397487 309.08162318556 -0.591857202152507 0.59 309 308.736317751589 0.263682248411044 4 0.909090909090909 1.45454545454545 -6 23.6980266718 21 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +281.13761021831 109328859.866797 498.056645349472 "C15H20O5" "O5" "CHO" 15 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.13033376615 281.13835020166 -2.64156808744398 2.64 281 280.823689451173 0.176310548826507 6 0.333333333333333 1.33333333333333 1 21.5485441345769 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +281.137610738539 31163477.4746447 562.742918830601 "C15H20O5" "O5" "CHO" 15 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.130334286379 281.13835020166 -2.63971098613333 2.64 281 280.823689970822 0.176310029178353 6 0.333333333333333 1.33333333333333 1 21.5485441345769 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +281.138243293062 164382441.487488 553.410560697081 "C15H20O5" "O5" "CHO" 15 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.130966840902 281.13835020166 -0.381637914647798 0.38 281 280.824321819029 0.175678180971431 6 0.333333333333333 1.33333333333333 1 21.5485441345769 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +379.195440331224 67338762.2016111 576.185730623586 "C17H30O9" "O9" "CHO" 17 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 378.188163879064 379.19625900986 -2.16473891619747 2.16 379 378.772027314975 0.227972685024554 3 0.529411764705882 1.76470588235294 -6 29.0914601967462 26 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +281.211001381458 83060413.1933036 568.425162618952 "C17H28O3" "O3" "CHO" 17 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.203724929298 281.21112121226 -0.427655992061161 0.43 281 280.896998665093 0.103001334906935 4 0.176470588235294 1.64705882352941 1 21.5541419046231 20 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +379.24796087979 48142802.3928772 498.800328480548 "C22H34O5" "O5" "CHO" 22 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 378.24068442763 379.24790064826 0.15924127812844 0.16 379 378.824489218628 0.175510781372282 6 0.227272727272727 1.54545454545455 1 29.0954326304692 27 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +309.205434 465056915.098358 639.081627470244 "C18H28O4" "O4" "CHO" 18 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.19815754784 309.20603583456 -1.95275197217666 1.95 309 308.860172450083 0.139827549917413 5 0.222222222222222 1.55555555555556 1 23.7075968755692 22 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +381.117061017739 45025441.1768761 454.156310850182 "C18H20O9" "O9" "CHO" 18 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.109784565579 381.11800869086 -2.49315634452131 2.49 381 380.691502302665 0.308497697335099 9 0.5 1.11111111111111 0 29.2392870952846 27 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +381.119058609284 102870801.123346 513.83989365742 "C18H20O9" "O9" "CHO" 18 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.111782157124 381.11800869086 2.76213070290003 2.76 381 380.693497663681 0.306502336318601 9 0.5 1.11111111111111 0 29.2392870952846 27 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +293.174502356609 79725228.4832404 564.789563194678 "C17H24O4" "O4" "CHO" 17 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.167225904449 293.17473570696 -0.798687636025351 0.8 293 292.847141088178 0.152858911821681 6 0.235294117647059 1.41176470588235 2 22.4744199426769 21 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +399.091022150712 120794574.511169 360.489096360729 "C17H18O11" "O11" "CHO" 17 18 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.083745698552 399.09218787166 -2.92833093687196 2.93 399 398.645393550065 0.35460644993509 9 0.647058823529412 1.05882352941176 -2 30.6219162630385 28 0.9 36 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +445.279071745936 85935594.4512671 438.506395746307 "C23H40O8" "O8" "CHO" 23 40 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.271795293776 445.27959470656 -1.17711866829922 1.18 445 444.781869156486 0.218130843513961 4 0.347826086956522 1.73913043478261 -4 34.1747937118769 31 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +295.029615170202 37270164.0739961 254.800589621744 "C9H10O11" "O11" "CHO" 9 10 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.022338718042 295.02958761646 0.0937130904729096 0.09 295 294.700182466231 0.299817533769158 5 1.22222222222222 1.11111111111111 -6 22.6171008587923 20 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +381.226910847092 54385115.0168731 549.23542700163 "C21H32O6" "O6" "CHO" 21 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.219634394932 381.22716520676 -0.66898088633578 0.67 381 380.801229472717 0.198770527282932 6 0.285714285714286 1.52380952380952 0 29.2476837503538 27 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +283.190034825775 31380364.430806 791.753398784746 "C16H26O4" "O4" "CHO" 16 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.182758373615 283.19038577076 -1.24367975915933 1.24 283 282.873822302986 0.126177697013702 4 0.25 1.625 0 21.7063930245077 20 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +283.226488366256 23191839.8649863 694.314937771944 "C17H30O3" "O3" "CHO" 17 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.219211914096 283.22677127606 -1.00244700598169 1 283 282.910235139118 0.0897648608817008 3 0.176470588235294 1.76470588235294 0 21.7091919095308 20 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +283.262312527003 64232974.0060399 886.798229822944 "C18H34O2" "O2" "CHO" 18 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.255036074843 283.26315678136 -2.99110467161851 2.99 283 282.946019298287 0.0539807017125895 2 0.111111111111111 1.88888888888889 0 21.7119907945538 20 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +401.106755309701 33025186.7375131 247.9627296 "C17H20O11" "O11" "CHO" 17 20 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.099478857541 401.10783793546 -2.7058914500525 2.71 401 400.658875923401 0.341124076599101 8 0.647058823529412 1.17647058823529 -3 30.7769662679462 28 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.220928810787 122098805.360303 653.406173425793 "C18H30O4" "O4" "CHO" 18 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.213652358627 311.22168589836 -2.44053595719021 2.44 311 310.873416741358 0.126583258641801 4 0.222222222222222 1.66666666666667 0 23.8626468804769 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.133163013579 81540220.6851706 393.806020185072 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125886561419 285.13326482396 -0.358328423514073 0.36 285 284.814780776497 0.185219223503282 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.133163602482 179664754.461159 445.618057634032 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125887150322 285.13326482396 -0.356255739433519 0.36 285 284.814781364742 0.185218635257911 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +385.257944489233 109564114.644101 667.9186397 "C21H36O6" "O6" "CHO" 21 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.250668037073 385.25846533436 -1.35548268434155 1.36 385 384.827762026682 0.172237973318261 4 0.285714285714286 1.71428571428571 -2 29.5577837601692 27 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +345.226539852126 543746299.289386 333.616356909498 "C18H32O6" "O6" "CHO" 18 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.219263399966 345.22716520676 -1.81673340364347 1.82 345 344.841056813616 0.15894318638351 3 0.333333333333333 1.77777777777778 -3 26.4784529811231 24 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +491.19062426219 106746438.674237 403.437874733874 "C25H30O10" "O10" "CHO" 25 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.18334781003 491.19117363216 -1.12074384510482 1.12 491 490.642156423046 0.357843576954338 11 0.4 1.2 1 37.7064536292308 35 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +427.122512631448 58557563.408792 380.113689434319 "C19H22O11" "O11" "CHO" 19 22 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.115236179288 427.12348799926 -2.28897661750039 2.29 427 426.645583818108 0.354416181891565 9 0.578947368421053 1.15789473684211 -2 32.7781701190077 30 0.9 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.205541309425 305671276.771356 675.442303191509 "C16H28O4" "O4" "CHO" 16 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.198264857265 285.20603583456 -1.74007091589171 1.74 285 284.887078254091 0.112921745909091 3 0.25 1.75 -1 21.8614430294154 20 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.242386384294 63678411.6553312 749.111262209133 "C17H32O3" "O3" "CHO" 17 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.235109932134 285.24242133986 -0.122981168610347 0.12 285 284.92388218742 0.0761178125798097 2 0.176470588235294 1.88235294117647 -1 21.8642419144385 20 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +285.257255501603 31347248.0768962 757.46792186761 "C21H32" "" "CH" 21 32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.249979049443 285.25767747296 -1.48450796150622 1.48 285 284.93873470174 0.0612652982600252 6 0 1.52380952380952 6 21.8654154631385 21 1 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +287.1061535 296657495.913035 205.01103129315 "C20H14O2" "O2" "CHO" 20 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.09887704784 287.10665614336 -1.7568868678561 1.76 287 286.785568204115 0.214431795885332 14 0.1 0.7 12 22.0076445916308 22 1 42 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +287.148591001445 20965113.683447 281.380250751588 "C14H22O6" "O6" "CHO" 14 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.141314549285 287.14891488776 -1.13191034810623 1.13 287 286.827958319466 0.172041680533539 4 0.428571428571429 1.57142857142857 -2 22.0108952642769 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +315.128240252109 168810994.63856 218.386199543202 "C11H22O10" "O10" "CHO" 11 22 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.120963799949 315.12857337696 -1.06049862760173 1.06 315 314.776365243819 0.223634756181468 1 0.909090909090909 2 -9 24.1631766865231 21 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +389.216173 61030832.6324344 632.124081379042 "C19H32O8" "O8" "CHO" 19 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.20889654784 389.21699445136 -2.1160034385431 2.12 389 388.781570744132 0.218429255867534 4 0.421052631578947 1.68421052631579 -4 29.8622859999385 27 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.16402905807 33373472.0155047 548.587070877256 "C17H24O6" "O6" "CHO" 17 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.15675260591 325.16456495156 -1.653192431402 1.65 325 324.800947998343 0.199052001656696 6 0.352941176470588 1.41176470588235 0 24.9351760384154 23 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +287.200184358761 92542698.4865638 645.449181776633 "C19H26O2" "O2" "CHO" 19 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.192907906601 287.20055652616 -1.300407482745 1.3 287 286.879494067179 0.120505932821231 7 0.105263157894737 1.36842105263158 5 22.014867698 21 1 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +389.267699617064 72555454.7573709 755.576135852524 "C24H36O4" "O4" "CHO" 24 36 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.260423164904 389.26863608976 -2.41197052312261 2.41 389 388.833039826116 0.16696017388449 7 0.166666666666667 1.5 3 29.8662584336615 28 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +411.149591256616 295862489.021964 428.377022754123 "C16H26O12" "O12" "CHO" 16 26 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 410.142314804456 411.14970274916 -0.27183867633433 0.27 411 410.690497949979 0.309502050020967 4 0.75 1.625 -8 31.5494174074615 28 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +411.16413823938 161892334.207188 438.659959645224 "C20H26O9" "O9" "CHO" 20 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 410.15686178722 411.16495888226 -2.00080251351875 2 411 410.705028689452 0.294971310547851 8 0.45 1.3 -1 31.5505909561615 29 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +413.122241240834 295430180.706734 205.919888217854 "C22H20O8" "O8" "CHO" 22 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.114964788674 413.12309406856 -2.06939276388192 2.07 413 412.660945255602 0.339054744398197 13 0.363636363636364 0.909090909090909 5 31.7012167397231 30 0.9 46 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +391.263373288753 85321046.7634184 487.995891799603 "C27H34O2" "O2" "CHO" 27 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.256096836593 391.26315678136 0.554782858533661 0.55 391 390.826485110754 0.173514889245837 11 0.0740740740740741 1.25925925925926 9 30.0196831022462 29 1 56 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +289.200647189796 23185855.4085612 656.800861814502 "C15H28O5" "O5" "CHO" 15 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.193370737636 289.20095045686 -1.05230409437238 1.05 289 288.877723163545 0.122276836454716 2 0.333333333333333 1.86666666666667 -3 22.1687441542077 20 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +291.070753885535 87696660.7467185 257.905754605491 "C11H14O9" "O9" "CHO" 11 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.063477433375 291.07105849946 -1.05016297700489 1.05 291 290.745741681441 0.254258318558925 5 0.818181818181818 1.27272727272727 -4 22.3125986190231 20 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +393.211652681097 31702324.6337249 675.482156964417 "C18H32O9" "O9" "CHO" 18 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.204376228937 393.21190907366 -0.653721831014225 0.65 393 392.772589036924 0.227410963076409 3 0.5 1.77777777777778 -6 30.1695871247308 27 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +393.227346974401 142643905.9 598.613502542544 "C22H32O6" "O6" "CHO" 22 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.220070522241 393.22716520676 0.463432788483798 0.46 393 392.788265805839 0.211734194160556 7 0.272727272727273 1.45454545454545 1 30.1707606734308 28 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +393.262926721809 45716375.2765709 653.837283078889 "C23H36O5" "O5" "CHO" 23 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.255650269649 393.26355071206 -1.59077441087969 1.59 393 392.823805824584 0.176194175416356 6 0.217391304347826 1.56521739130435 1 30.1735595584538 28 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +397.112746747401 79707863.6820568 464.29681253949 "C18H20O10" "O10" "CHO" 18 20 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.105470295241 397.11292331316 -0.445754406889588 0.45 397 396.669327106742 0.330672893257656 9 0.555555555555556 1.11111111111111 -1 30.4696651431538 28 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +397.1424812 132057132.194267 404.076878103199 "C26H20O4" "O4" "CHO" 26 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.13520474784 397.14343557936 -2.40922631605917 2.41 397 396.699028357586 0.300971642414027 17 0.153846153846154 0.769230769230769 13 30.4720122405538 30 1 54 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +475.218232576265 214471518.584747 250.541709044962 "C22H34O11" "O11" "CHO" 22 34 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.210956124105 475.21738838206 1.78020814175438 1.78 475 474.687599652368 0.312400347632149 6 0.5 1.54545454545455 -5 36.4777009176846 33 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +397.18496843142 50777822.205204 574.844171397523 "C20H28O8" "O8" "CHO" 20 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.17769197926 397.18569432376 -1.8322393075747 1.83 397 396.741468147384 0.258531852616215 7 0.4 1.4 -1 30.4752629132 28 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +293.160354698608 100186527.57926 323.357755615816 "C13H24O7" "O7" "CHO" 13 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.153078246448 293.15947957386 2.99543223456338 3 293 292.833009227579 0.1669907724214 2 0.538461538461538 1.84615384615385 -5 22.4732463939769 20 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +417.174399864334 39307060.671197 354.780846852846 "C19H28O10" "O10" "CHO" 19 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 416.167123412174 417.17552356836 -2.70012685460488 2.7 417 416.708579202583 0.291420797417459 6 0.526315789473684 1.47368421052632 -4 32.0129420858615 29 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.055222951434 51502925.6000359 467.286669 "C17H10O6" "O6" "CHO" 17 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.047946499274 311.05501450496 0.672303998006238 0.67 311 310.707895910648 0.292104089351824 13 0.352941176470588 0.588235294117647 7 23.8498260040615 23 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +399.1637843 129278756.702755 418.869196353694 "C19H26O9" "O9" "CHO" 19 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.15650784784 399.16495888226 -2.95005164257337 2.95 399 398.718074452487 0.281925547513026 7 0.473684210526316 1.36842105263158 -2 30.6275140330846 28 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.143971383947 128211811.762306 417.593907069203 "C14H22O7" "O7" "CHO" 14 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.136694931787 303.14382951006 0.469568540937938 0.47 303 302.805478117337 0.194521882662741 4 0.5 1.57142857142857 -3 23.2412733121462 21 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +295.081303597845 24998681.9485614 329.360222259527 "C14H14O7" "O7" "CHO" 14 14 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.074027145685 295.08122925486 0.252803641879144 0.25 295 294.751813178114 0.248186821886236 8 0.5 1 1 22.6210732925154 21 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +399.23870792897 68880009.41 602.320624961962 "C21H34O7" "O7" "CHO" 21 34 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.23143147681 399.23772989286 2.4559490604679 2.46 399 398.792914421064 0.207085578936471 5 0.333333333333333 1.61904761904762 -2 30.6331118031308 28 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +321.133270127935 133549548.968376 600.7851595 "C17H20O6" "O6" "CHO" 17 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.125993675775 321.13326482396 0.0165683984000277 0.02 321 320.774689849639 0.225310150361224 8 0.352941176470588 1.17647058823529 2 24.6250760286 23 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +401.091663257922 32281531.2012814 267.48553541679 "C13H20O14" "O14" "CHO" 13 20 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.084386805762 401.09258180236 -2.29587674068748 2.3 401 400.643800723542 0.356199276458256 4 1.07692307692308 1.53846153846154 -10 30.7757927192462 27 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.180098845011 36986486.6809481 676.409492826024 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172822392851 303.18021501536 -0.384450024506947 0.38 303 302.841565238155 0.158434761844546 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +321.205872765715 129765991.223512 635.935530285942 "C19H28O4" "O4" "CHO" 19 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.198596313555 321.20603583456 -0.509274078215951 0.51 321 320.847211418665 0.15278858133513 6 0.210526315789474 1.47368421052632 2 24.6306737986462 23 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +297.096777873609 80943151.9241955 401.423138306218 "C14H16O7" "O7" "CHO" 14 16 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.089501421449 297.09687931866 -0.342616170062967 0.34 297 296.765036957296 0.234963042703953 7 0.5 1.14285714285714 0 22.7761232974231 21 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +297.132515867684 104306280.425858 537.373103129197 "C15H20O6" "O6" "CHO" 15 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.125239415524 297.13326482396 -2.5291875745048 2.53 297 296.800735046008 0.19926495399244 6 0.4 1.33333333333333 0 22.7789221824462 21 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +489.233159021977 185666090.711719 259.83519995575 "C23H36O11" "O11" "CHO" 23 36 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.225882569817 489.23303844586 0.24696789194788 0.25 489 488.686876906007 0.313123093992999 6 0.478260869565217 1.56521739130435 -5 37.5558278456692 34 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +405.117552796063 42756655.5368534 214.618412354007 "C20H20O9" "O9" "CHO" 20 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.110276343903 405.11800869086 -1.12814452801321 1.13 405 404.665194917459 0.334805082541152 11 0.45 1 2 31.0854409414385 29 0.9 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +425.28893742047 114158475.339527 734.716075542769 "C24H40O6" "O6" "CHO" 24 40 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.28166096831 425.28976546196 -1.95163158392081 1.95 425 424.814055993591 0.18594400640859 5 0.25 1.66666666666667 -1 32.6371145392154 30 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +345.2626947225 99714586.9799142 493.411436871986 "C19H36O5" "O5" "CHO" 19 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.25541827034 345.26355071206 -2.48649553365583 2.49 345 344.877171313139 0.122828686860771 2 0.263157894736842 1.89473684210526 -3 26.4812518661461 24 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.070417593142 52303812.5565681 520.893027979179 "C18H12O6" "O6" "CHO" 18 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.063141140982 325.07066456876 -0.762121903509029 0.76 325 324.707441060813 0.292558939186733 13 0.333333333333333 0.666666666666667 7 24.9279529320462 24 1 38 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +297.2053828 36637715.1847931 572.885987090564 "C17H28O4" "O4" "CHO" 17 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.19810634784 297.20603583456 -2.20472226529282 2.2 297 296.873520614456 0.12647938554403 4 0.235294117647059 1.64705882352941 0 22.7845199524923 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +491.28413541346 52518307.9459649 756.175605110329 "C24H42O10" "O10" "CHO" 24 42 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.2768589613 491.28507401496 -1.91443157638775 1.91 491 490.735563158929 0.264436841071301 4 0.416666666666667 1.75 -6 37.7136767356 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.127838551333 39140023.15 560.894655251 "C16H20O7" "O7" "CHO" 16 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.120562099173 325.12817944626 -1.05175347336959 1.05 325 324.764797902249 0.235202097750573 7 0.4375 1.25 0 24.9323771533923 23 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +297.241828590001 34860468.0935844 772.828048667988 "C18H32O3" "O3" "CHO" 18 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.234552137841 297.24242133986 -2.00094774462861 2 297 296.909925708762 0.0900742912377837 3 0.166666666666667 1.77777777777778 0 22.7873188375154 21 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +407.278428098675 87722805.3509705 717.61612 "C24H38O5" "O5" "CHO" 24 38 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.271151646515 407.27920077586 -1.9018755868422 1.9 407 406.823657367404 0.176342632596402 6 0.208333333333333 1.58333333333333 1 31.2516864864385 29 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +299.054534912891 67061003.125998 209.858113373602 "C16H10O6" "O6" "CHO" 16 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.047258460731 299.05501450496 -1.60911417712112 1.61 299 298.720607947578 0.279392052421883 12 0.375 0.625 6 22.9267490809846 22 1 34 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +337.200762223553 53921600.1095905 709.006795269296 "C19H28O5" "O5" "CHO" 19 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.193485771393 337.20095045686 -0.559895759252138 0.56 337 336.824240840043 0.175759159957465 6 0.263157894736842 1.47368421052632 1 25.8610518465154 24 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +409.206584131861 282085286.177095 265.155366805492 "C18H32O10" "O10" "CHO" 18 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 408.199307679701 409.20682369596 -0.586880218763778 0.59 409 408.749660404338 0.25033959566241 3 0.555555555555556 1.77777777777778 -7 31.3999651726 28 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +497.238159226791 121944899.124135 499.248413991038 "C25H36O10" "O10" "CHO" 25 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 496.230882774631 497.23812382356 0.0713442720397286 0.07 497 496.682938656079 0.317061343920955 8 0.4 1.44 -2 38.1716036439538 35 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +431.226661791359 170770239.526967 607.215329482923 "C21H34O9" "O9" "CHO" 21 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.219385339199 431.22755913746 -2.08578723223078 2.09 431 430.745150248403 0.254849751597305 5 0.428571428571429 1.61904761904762 -4 33.0938678988692 30 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +431.242285326547 92134647.5002411 707.153027088538 "C25H34O6" "O6" "CHO" 25 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.235008874387 431.24281527056 -1.23175474352189 1.23 431 430.760756338212 0.239243661788237 9 0.24 1.36 3 33.0950414475692 31 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +467.228397204067 80527655.0799489 471.278114970534 "C24H34O9" "O9" "CHO" 24 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 466.221120751907 467.22755913746 1.79757323231274 1.8 467 466.706685801724 0.293314198275652 8 0.375 1.41666666666667 -1 35.8630986681 33 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +299.200326326982 130357263.542666 518.212884138406 "C20H26O2" "O2" "CHO" 20 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.193049874822 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1 23.7019991055231 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +299.257285665211 35377727.49 864.68102850263 "C18H34O3" "O3" "CHO" 18 34 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.250009213051 299.25807140366 -2.6344959756074 2.63 299 298.923132306597 0.0768676934031873 2 0.166666666666667 1.88888888888889 -1 22.9423688424231 21 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +301.121442344937 400313434.523857 394.004677505836 "C21H16O2" "O2" "CHO" 21 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.114165892777 301.12230620716 -2.87844534243794 2.88 301 300.785207452321 0.214792547679338 14 0.0952380952380952 0.761904761904762 12 23.0857715196154 23 1 44 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +301.16421973064 91523966.6007637 458.510528304986 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.15694327848 301.16456495156 -1.15013471361229 1.15 301 300.827937072413 0.172062927587376 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +415.21129229281 49704448.0813075 731.609559529676 "C24H30O6" "O6" "CHO" 24 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.20401584065 415.21151514296 -0.538020254481607 0.54 415 414.74766365451 0.252336345489539 10 0.25 1.25 4 31.8618645146769 30 0.9 50 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +309.1689568 99203324.9754369 633.480345511802 "C17H24O5" "O5" "CHO" 17 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.16168034784 309.16965032926 -2.25053698827099 2.25 309 308.82373598085 0.17626401915004 6 0.294117647058824 1.41176470588235 1 23.7047979905462 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +441.21062319516 30508586.7298682 617.724348045431 "C22H32O9" "O9" "CHO" 22 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 440.203346743 441.21190907366 -2.92110114447056 2.92 441 440.717963471708 0.282036528292338 7 0.409090909090909 1.45454545454545 -2 33.8618948170385 31 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +381.117060230323 150323967.370676 377.447118882946 "C18H20O9" "O9" "CHO" 18 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.109783778163 381.11800869086 -2.4952278986092 2.5 381 380.691501516128 0.308498483871858 9 0.5 1.11111111111111 0 29.2392870952846 27 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +445.205951584873 145863853.52124 506.792449620506 "C21H32O10" "O10" "CHO" 21 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.198675132713 445.20682369596 -1.96333563296878 1.96 445 444.708830642048 0.291169357951901 6 0.476190476190476 1.52380952380952 -4 34.1691959418308 31 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +397.22215052784 26521127.6835277 727.0764127 "C21H32O7" "O7" "CHO" 21 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.21487407568 397.22207982906 0.178435451652685 0.18 397 396.778608725943 0.221391274057282 6 0.333333333333333 1.52380952380952 -1 30.4780617982231 28 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.127382731777 20427481.78 715.1092012 "C19H18O4" "O4" "CHO" 19 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.120106279617 311.12778551556 -1.29879931946404 1.3 311 310.779975116736 0.220024883264216 11 0.210526315789474 0.947368421052632 7 23.8554237741077 23 1 40 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +479.226166444781 23818979.6922602 495.925430246591 "C25H34O9" "O9" "CHO" 25 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 478.218889992621 479.22755913746 -2.91224940746398 2.91 479 478.691058226121 0.308941773878985 9 0.36 1.36 0 36.7861755911769 34 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +329.231874242463 62610833.1319755 658.436694891021 "C18H32O5" "O5" "CHO" 18 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.224597790303 329.23225058446 -1.14659900416457 1.15 329 328.864250990463 0.135749009537051 3 0.277777777777778 1.77777777777778 -2 25.2480749332538 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.179389287395 36944895.7384413 551.138931683107 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172112835235 303.18021501536 -2.73264119985139 2.73 303 302.840856472838 0.159143527162144 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.179389862018 78018126.82 613.048463560259 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172113409858 303.18021501536 -2.73073955320508 2.73 303 302.840857046819 0.159142953180776 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.180097112132 49222753.8908378 484.099142999156 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172820659972 303.18021501536 -0.390184754970252 0.39 303 302.841563507211 0.15843649278861 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +345.153384582158 85663254.4653719 397.994917483733 "C16H24O8" "O8" "CHO" 16 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.146108129998 345.15439419616 -2.93367839454246 2.93 345 344.767983229476 0.232016770523501 5 0.5 1.5 -3 26.4728552110769 24 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.194973778509 74130279.32 505.533194437293 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187697326349 303.19547114846 -1.64589741874529 1.65 303 302.85642356217 0.143576437830177 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +303.194974339572 89400441.1507177 533.208231945534 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187697887412 303.19547114846 -1.64404074507644 1.64 303 302.856424122606 0.14357587739363 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +425.144207730325 30923947.1620254 251.658211086302 "C20H24O10" "O10" "CHO" 20 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.136931278165 425.14422344076 -0.0370409504051179 0.04 425 424.669487909911 0.330512090088632 9 0.5 1.2 -1 32.6259189991231 30 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.221665 188523264.568547 603.095722911071 "C18H30O4" "O4" "CHO" 18 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.21438854784 311.22168589836 -0.0673674747637897 0.07 311 310.874152108536 0.125847891464218 4 0.222222222222222 1.66666666666667 0 23.8626468804769 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +455.1553356912 63235729.7170566 412.542057431017 "C21H26O11" "O11" "CHO" 21 26 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 454.14805923904 455.15478812686 1.20569565107293 1.21 455 454.647105177198 0.352894822801716 9 0.523809523809524 1.23809523809524 -2 34.9344239749769 32 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +345.206742182997 54930239.7346601 564.930892468579 "C21H28O4" "O4" "CHO" 21 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.199465730837 345.20603583456 2.05214855725202 2.05 345 344.821281250742 0.17871874925828 8 0.19047619047619 1.33333333333333 4 26.4768276448 25 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +359.169545232044 44847522.8912832 560.696280710949 "C17H26O8" "O8" "CHO" 17 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.162268779884 359.17004425996 -1.39330119184308 1.39 359 358.768493309166 0.231506690833726 5 0.470588235294118 1.52941176470588 -3 27.5509821390615 25 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +457.190978742512 89983028.3644001 475.836241823172 "C18H32O13" "O13" "CHO" 18 32 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 456.183702290352 457.19156756286 -1.29075270554576 1.29 457 456.680475211294 0.31952478870636 3 0.722222222222222 1.77777777777778 -10 35.0910993162077 31 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +371.315242428928 23368995.118415 961.680678309249 "C22H42O4" "O4" "CHO" 22 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.307965976768 371.31558628116 -0.92855748075937 0.93 371 370.900628512056 0.0993714879444383 2 0.181818181818182 1.90909090909091 -2 28.4852546022308 26 0.9 46 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +427.231514985323 162142340.697144 619.712805409946 "C22H34O8" "O8" "CHO" 22 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.224238533163 427.23264451516 -2.65008353567928 2.65 427 426.754464458981 0.245535541018683 6 0.363636363636364 1.54545454545455 -2 32.7865667740769 30 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +427.268252024474 34595153.0938893 641.3649827 "C23H38O7" "O7" "CHO" 23 38 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.260975572314 427.26903002046 -1.82516352787356 1.83 427 426.791160477226 0.208839522773758 5 0.304347826086957 1.65217391304348 -2 32.7893656591 30 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +429.117121891048 259227215.371387 285.741841936173 "C22H20O9" "O9" "CHO" 22 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 428.109845438888 429.11800869086 -2.07143054862239 2.07 429 428.63796587919 0.362034120809824 13 0.409090909090909 0.909090909090909 4 32.9315947875923 31 0.9 46 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +313.236850917603 143490271.579484 656.565208372698 "C18H32O4" "O4" "CHO" 18 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.229574465443 313.23733596216 -1.55348691038548 1.55 313 312.88708785154 0.1129121484596 3 0.222222222222222 1.77777777777778 -1 24.0176968853846 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +431.117327296086 113081048.207898 247.49298824642 "C18H22O12" "O12" "CHO" 18 22 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.110050843926 431.11840262156 -2.50011705584495 2.5 431 430.635937837004 0.364062162996106 8 0.666666666666667 1.22222222222222 -4 33.0854712438 30 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +461.254260642514 65159554.4889356 701.634794390176 "C26H36O7" "O7" "CHO" 26 36 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 460.246984190354 461.25337995666 1.9135070609788 1.91 461 460.739220014426 0.260779985573606 9 0.269230769230769 1.38461538461538 2 35.4035464234231 33 0.9 54 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +315.180039594825 231592693 615.847168660012 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.172763142665 315.18021501536 -0.558356915487261 0.56 315 314.828106746926 0.171893253074245 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +315.180040217261 322257389.4 679.2704069 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.172763765101 315.18021501536 -0.556375724167421 0.56 315 314.828107368667 0.171892631333264 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +463.253390047915 89082478.0664024 706.218364790113 "C22H38O10" "O10" "CHO" 22 38 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 462.246113595755 463.25377388736 -0.830378955564289 0.83 463 462.736117174074 0.263882825926032 4 0.454545454545455 1.72727272727273 -6 35.5574228796308 32 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +465.249295415341 209692788.969247 643.653286430642 "C25H36O8" "O8" "CHO" 25 36 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 464.242018963181 465.24829457896 2.15585048346023 2.16 465 464.729793895736 0.270206104263877 8 0.32 1.44 0 35.7108475482154 33 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +497.273872984588 41631276.8930532 697.231700134634 "C26H40O9" "O9" "CHO" 26 40 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 496.266596532428 497.27450932886 -1.28226295388005 1.28 497 496.718612535575 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"Unambiguous" +317.195191237082 193951587.867767 645.514885642218 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.187914784922 317.19586507916 -2.13114431800344 2.13 317 316.841008252856 0.158991747143546 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +309.13321481086 163353655.493118 546.400650204313 "C16H20O6" "O6" "CHO" 16 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.1259383587 309.13326482396 -0.162313826205215 0.16 309 308.788033901534 0.211966098465666 7 0.375 1.25 1 23.7019991055231 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +341.195163701348 175354285.706344 657.903440729472 "C18H28O6" "O6" "CHO" 18 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.187887249188 341.19586507916 -2.0617365822872 2.06 341 340.814182133463 0.185817866536922 5 0.333333333333333 1.55555555555556 -1 26.1683529713077 24 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +437.238162319587 239934364.335943 665.100468516562 "C20H36O10" "O10" "CHO" 20 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 436.230885867427 437.23812382356 0.0882469084756837 0.09 437 436.749938281437 0.250061718563359 3 0.5 1.8 -7 33.5562190285692 30 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +441.174557814796 207681525.520783 417.287868938403 "C21H28O10" "O10" "CHO" 21 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 440.167281362636 441.17552356836 -2.19406031487968 2.19 441 440.68193836227 0.318061637730409 8 0.476190476190476 1.33333333333333 -2 33.8590959320154 31 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +475.195989091064 44243604.0536408 322.257402666297 "C25H30O9" "O9" "CHO" 25 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.188712638904 475.19625900986 -0.569222313393415 0.57 475 474.665381004441 0.334618995558856 11 0.36 1.2 2 36.4760755813615 34 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +355.210943064153 284292788.823409 675.512969882082 "C19H30O6" "O6" "CHO" 19 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.203666611993 355.21151514296 -1.61511260592733 1.62 355 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+319.226670873914 23861813.0267194 750.800504975661 "C20H30O3" "O3" "CHO" 20 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.219394421754 319.22677127606 -0.315512340786237 0.32 319 318.870219521378 0.129780478622422 6 0.15 1.5 3 24.4784226787615 23 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +447.257633825755 23641608.0050208 624.713760102021 "C22H38O9" "O9" "CHO" 22 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 446.250357373595 447.25885926506 -2.74608027693812 2.75 447 446.758221956211 0.241778043788884 4 0.409090909090909 1.72727272727273 -5 34.3270448317615 31 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +311.16936123622 277067004.611254 577.018252345577 "C13H26O8" "O8" "CHO" 13 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.16208478406 311.17004425996 -2.20215098318091 2.2 311 310.821906747606 0.178093252394262 1 0.615384615384615 2 -7 23.8586744467538 21 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +483.296427046532 49960413.4767509 716.3730742 "C26H42O8" "O8" "CHO" 26 42 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 482.289150594372 483.29524477036 2.4513845492062 2.45 483 482.756773938522 0.243226061477856 6 0.307692307692308 1.61538461538462 -2 37.0990744860154 34 0.9 54 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +485.258488261711 38837016.6626511 337.722594549089 "C21H40O12" "O12" "CHO" 21 40 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 484.251211809551 485.25925319576 -1.57962237442362 1.58 485 484.71664429862 0.283355701379946 2 0.571428571428571 1.9047619047619 -10 37.2501520572 33 0.9 44 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.22731608727 242880441.895195 668.748136523074 "C19H32O6" "O6" "CHO" 19 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.22003963511 357.22716520676 0.423559859767758 0.42 357 356.828432874806 0.171567125193633 4 0.315789473684211 1.68421052631579 -2 27.4015299042 25 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +453.175976147158 24301161.6106952 447.145255853045 "C22H28O10" "O10" "CHO" 22 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.168699694998 453.17552356836 1.00090695873514 1 453 452.669955803706 0.330044196294011 9 0.454545454545455 1.27272727272727 -1 34.7821728550923 32 0.9 46 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +359.055391146165 32443862.6521278 221.217247724691 "C21H10O6" "O6" "CHO" 21 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.048114694005 359.05501450496 1.05192902719741 1.05 359 358.654466688759 0.345533311240672 17 0.285714285714286 0.476190476190476 11 27.5421336963692 27 1 44 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +359.097394102907 45176710.36 403.277372223719 "C15H18O10" "O10" "CHO" 15 18 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.090117650747 359.09727324936 0.337494784261608 0.34 359 358.696422744625 0.303577255375387 7 0.666666666666667 1.2 -3 27.5453843690154 25 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +411.107081787681 138301166.227883 219.444425639606 "C22H18O8" "O8" "CHO" 22 18 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 410.099805335521 411.10744400476 -0.883241284863361 0.88 411 410.648035947497 0.351964052503149 14 0.363636363636364 0.818181818181818 6 31.5461667348154 30 1 46 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +333.154467306813 97208043.940461 388.869067138334 "C15H24O8" "O8" "CHO" 15 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.147190854653 333.15439419616 0.22011522297952 0.22 333 332.782464052354 0.217535947645558 4 0.533333333333333 1.6 -4 25.549778288 23 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +333.190374703384 155544713.472836 583.322396562975 "C16H28O7" "O7" "CHO" 16 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.183098251224 333.19077970146 -1.21920133232763 1.22 333 332.818331354406 0.1816686455943 3 0.4375 1.75 -4 25.5525771730231 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +491.247600943179 115920692.314267 392.634507506035 "C23H38O11" "O11" "CHO" 23 38 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.240324491019 491.24868850966 -2.21843538086164 2.22 491 490.699069483364 0.300930516636356 5 0.478260869565217 1.65217391304348 -6 37.7108778505769 34 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +459.128073382574 143529259.1 347.303247369843 "C23H22O10" "O10" "CHO" 23 22 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 458.120796930414 459.12857337696 -1.09140294287392 1.09 459 458.615406874175 0.384593125824665 13 0.434782608695652 0.956521739130435 3 35.2400997634461 33 0.9 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +313.200401821199 270614228.370818 653.432820075635 "C17H28O5" "O5" "CHO" 17 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.193125369039 313.20095045686 -1.75735984032179 1.76 313 312.850679454523 0.14932054547694 4 0.294117647058824 1.64705882352941 -1 24.0148980003615 22 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +459.217860648932 45175181.244148 668.313431835502 "C29H30O5" "O5" "CHO" 29 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 458.210584196772 459.21660052066 2.75010729884677 2.75 459 458.70509388327 0.294906116730374 15 0.172413793103448 1.03448275862069 10 35.2468710821923 34 1 60 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +493.206890820874 85305596.5712013 414.205857094437 "C25H32O10" "O10" "CHO" 25 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 492.199614368714 493.20682369596 0.136377420914572 0.14 493 492.656171600478 0.343828399522295 10 0.4 1.28 0 37.8615036341385 35 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +347.186159770673 20123496.3352387 916.413537150913 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.178883318513 347.18530039306 2.4824668817021 2.48 347 346.798488603056 0.201511396943999 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +495.294759651395 100361000.933728 547.857144204317 "C27H42O8" "O8" "CHO" 27 42 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 494.287483199235 495.29524477036 -0.981451041128317 0.98 495 494.74170909801 0.258290901989596 7 0.296296296296296 1.55555555555556 -1 38.0221514090923 35 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +409.134396236921 73502423.5829436 484.73379299279 "C16H24O12" "O12" "CHO" 16 24 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 408.127119784761 409.13405268536 0.841775869342407 0.84 409 408.677553115046 0.322446884954047 5 0.75 1.5 -7 31.3943674025538 28 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +495.330264255328 185861972.792419 453.86473923413 "C28H46O7" "O7" "CHO" 28 46 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 494.322987803168 495.33163027566 -2.76341656295205 2.76 495 494.777174057186 0.222825942814495 6 0.25 1.64285714285714 -1 38.0249502941154 35 0.9 58 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +361.23727022846 48628426.4219432 570.916794956121 "C22H32O4" "O4" "CHO" 22 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.2299937763 361.23733596216 -0.182477031751223 0.18 361 360.833909465379 0.166090534620992 7 0.181818181818182 1.45454545454545 3 27.7100045776923 26 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +443.1746165 125118805.619925 542.787703082108 "C17H30O13" "O13" "CHO" 17 30 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 442.16734004784 443.17591749906 -2.94232283155927 2.94 443 442.679763764078 0.320236235921982 3 0.764705882352941 1.76470588235294 -10 34.0129723882231 30 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +463.231981430094 59982004.244838 626.611287819273 "C25H34O8" "O8" "CHO" 25 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 462.224704977934 463.23264451516 -1.43455133162741 1.43 463 462.714732461307 0.28526753869312 9 0.32 1.36 1 35.5557975433077 33 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +465.268149677628 68646429.0655883 729.836184742859 "C22H40O10" "O10" "CHO" 22 40 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 464.260873225468 465.26942395116 -2.7447359996614 2.74 465 464.748627105185 0.251372894814608 3 0.454545454545455 1.81818181818182 -7 35.7124728845385 32 0.9 46 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +363.201194044798 154969918.301191 552.132759317953 "C17H30O8" "O8" "CHO" 17 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.193917592638 363.20134438756 -0.415089140559947 0.42 363 362.795640346839 0.204359653161134 3 0.470588235294118 1.76470588235294 -5 27.8610821488769 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +387.165573626116 19994492.969678 671.709005556582 "C18H26O9" "O9" "CHO" 18 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.158297173956 387.16495888226 1.59194781138265 1.59 387 386.733261087829 0.26673891217149 6 0.5 1.44444444444444 -3 29.7044371100077 27 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +363.216055246917 40896153.9837994 497.096593823017 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.208778794757 363.21660052066 -1.50541283072955 1.51 363 362.810484954807 0.189515045193218 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +317.195191863789 63924928.5381044 700.6223312 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.187915411629 317.19586507916 -2.12916224248083 2.13 317 316.841008878864 0.158991121136353 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +471.257628774212 37514986.0694053 709.149627219186 "C24H38O9" "O9" "CHO" 24 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.250352322052 471.25885926506 -2.6166718258175 2.62 471 470.731418295903 0.268581704097414 6 0.375 1.58333333333333 -3 36.1731986779154 33 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +355.103164121187 143984427.74691 518.7081723 "C16H18O9" "O9" "CHO" 16 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.095887669027 355.10235862706 2.27479096780805 2.27 355 354.706652755785 0.293347244215056 8 0.5625 1.125 -1 27.2380832442231 25 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +475.158462093816 187943279.485802 465.679009252778 "C24H26O10" "O10" "CHO" 24 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.151185641656 475.15987350456 -2.97671035465098 2.98 475 474.627895910174 0.37210408982645 12 0.416666666666667 1.08333333333333 2 36.4732766963385 34 0.9 50 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +341.2679074 78796986.19 705.902855496979 "C20H36O4" "O4" "CHO" 20 36 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.26063094784 341.26863608976 -2.14156353597865 2.14 341 340.886844605851 0.113155394148691 3 0.2 1.8 -1 26.1739507413538 24 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +379.212284879755 230236263.21915 518.279575036733 "C21H30O6" "O6" "CHO" 21 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 378.205008427595 379.21151514296 2.03523691595365 2.04 379 378.788853054733 0.211146945266933 7 0.285714285714286 1.42857142857143 1 29.0926337454462 27 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +423.221597268717 210876645.551131 365.589412302709 "C19H34O10" "O10" "CHO" 19 34 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 422.214320816557 423.22247375976 -2.07593868740392 2.08 423 422.749024252321 0.250975747679377 3 0.526315789473684 1.78947368421053 -7 32.4780921005846 29 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +385.206195894124 21512821.0065846 359.696166505138 "C16H32O10" "O10" "CHO" 16 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.198919441964 385.20682369596 -1.63405414287835 1.63 385 384.776071214516 0.223928785483679 1 0.625 2 -9 29.5538113264462 26 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +487.254182181882 100422444.350062 638.242979451485 "C24H38O10" "O10" "CHO" 24 38 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 486.246905729722 487.25377388736 0.839685594277827 0.84 487 486.710109809131 0.289890190868903 6 0.416666666666667 1.58333333333333 -4 37.4035767257846 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +343.138415409358 34597475.9716804 331.43965183015 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.131138957198 343.13874413236 -0.960809948451312 0.96 343 342.755263989256 0.244736010744305 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +399.050376036368 23204817.6818334 710.334619753966 "C23H10O7" "O7" "CHO" 23 10 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.043099584208 399.04992912726 1.12276562129493 1.12 399 398.604792821535 0.395207178464659 19 0.304347826086957 0.434782608695652 12 30.6186655903923 30 1 48 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +419.350763475007 74449513.4572079 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0.195037610077179 4 0.4375 1.625 -3 25.3975271681154 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +323.090507435166 180126372.423406 270.515507155958 "C19H14O5" "O5" "CHO" 19 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.083230983006 323.09140001026 -2.77125602367144 2.77 323 322.729741688207 0.270258311792645 13 0.263157894736842 0.736842105263158 8 24.7757018121615 24 1 40 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +453.207050530091 23742583.9868129 680.029439687053 "C30H28O4" "O4" "CHO" 30 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.199774077931 453.20603583456 2.24390985838285 2.24 453 452.700995488705 0.299004511294584 17 0.133333333333333 0.933333333333333 13 34.7845199524923 34 1 62 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +349.149373282303 142510898.540788 589.195287331684 "C15H24O9" "O9" "CHO" 15 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.142096830143 349.14930881846 0.185165320643262 0.19 349 348.75950997294 0.24049002705965 4 0.6 1.6 -5 26.7801563358692 24 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +389.253270057012 109569632.00546 600.061954490506 "C20H36O7" "O7" "CHO" 20 36 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.245993604852 389.25337995666 -0.283067049661739 0.28 389 388.818626378239 0.181373621760827 3 0.35 1.8 -4 29.8650848849615 27 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +385.221417117398 200517734.359424 623.508988120007 "C20H32O7" "O7" "CHO" 20 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.214140665238 385.22207982906 -1.72484974345898 1.72 385 384.791275441636 0.208724558363542 5 0.35 1.6 -2 29.5549848751462 27 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +335.185749376643 55333155.5355144 666.329880674098 "C19H26O5" "O5" "CHO" 19 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 334.178472924483 335.18530039306 1.34354430155071 1.34 335 334.811477974479 0.188522025521365 7 0.263157894736842 1.36842105263158 2 25.7060018416077 24 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +347.1852896 30399054.0064401 765.380535554909 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.17801314784 347.18530039306 -0.0311777744917806 0.03 347 346.797619404023 0.202380595976706 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +491.284134490824 52393283.07 666.933602068571 "C24H42O10" "O10" "CHO" 24 42 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.276858038664 491.28507401496 -1.91631344729786 1.92 491 490.735562237323 0.264437762677062 4 0.416666666666667 1.75 -6 37.7136767356 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +405.263125139133 66148841.1742378 689.337965079975 "C24H36O5" "O5" "CHO" 24 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.255848686973 405.26355071206 -1.05273165078792 1.05 405 404.81060471315 0.189395286849901 7 0.208333333333333 1.5 2 31.0966364815308 29 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +347.206122573127 57039232.48 568.626579332248 "C17H30O7" "O7" "CHO" 17 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.198846120967 347.20642976526 -0.887328587126523 0.89 347 346.818429114866 0.181570885133567 3 0.411764705882353 1.76470588235294 -4 26.6307041010077 24 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +355.175910412071 72312819.1198315 611.326494 "C18H26O7" "O7" "CHO" 18 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.168633959911 355.17512963766 2.20452726789633 2.2 355 354.779317817511 0.220682182489327 6 0.388888888888889 1.44444444444444 -1 27.2436810142692 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +325.142794730784 3442856915.72477 1317.22201130656 "C20H20O4" "O4" "CHO" 20 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.135518278624 325.14343557936 -1.97710074922869 1.98 325 324.779737381497 0.220262618503227 11 0.2 1 7 24.9335507020923 24 1 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +429.247175603522 28188694.0424859 615.939768413852 "C22H36O8" "O8" "CHO" 22 36 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 428.239899151362 429.24829457896 -2.61296399563221 2.61 429 428.767874372527 0.23212562747301 5 0.363636363636364 1.63636363636364 -3 32.9416167789846 30 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +487.158936326527 67744372.5019238 407.39710485226 "C25H26O10" "O10" "CHO" 25 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 486.151659874367 487.15987350456 -1.92774829407455 1.93 487 486.614970306149 0.385029693850981 13 0.4 1.04 3 37.3963536194154 35 0.9 52 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +363.164041941685 384059413.267091 438.162794940905 "C16H26O9" "O9" "CHO" 16 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.156765489525 363.16495888226 -2.53188856957992 2.53 363 362.758529728096 0.241470271903893 4 0.5625 1.625 -5 27.8582832638538 25 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +453.174683352633 71593815.697789 555.058724046358 "C22H28O10" "O10" "CHO" 22 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.167406900473 453.17552356836 -1.8581961329598 1.86 453 452.668664452727 0.331335547273113 9 0.454545454545455 1.27272727272727 -1 34.7821728550923 32 0.9 46 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +401.216734788988 106318648.873581 700.929372046688 "C20H32O8" "O8" "CHO" 20 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.209458336828 401.21699445136 -0.648816180110935 0.65 401 400.768732598619 0.231267401381217 5 0.4 1.6 -3 30.7853629230154 28 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +351.2158313 25364281.7907845 490.363765186995 "C20H30O5" "O5" "CHO" 20 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 350.20855484784 351.21660052066 -2.19646450480994 2.2 351 350.823660565154 0.176339434846057 6 0.25 1.5 1 26.9391787745 25 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +351.215832566499 371894339.228317 639.7126149 "C20H30O5" "O5" "CHO" 20 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 350.208556114339 351.21660052066 -2.19284808322963 2.19 351 350.823661830239 0.176338169761266 6 0.25 1.5 1 26.9391787745 25 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +327.216267046548 706207662.3095 658.569009858429 "C18H30O5" "O5" "CHO" 18 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.208990594388 327.21660052066 -1.02227137080219 1.02 327 326.85089443955 0.149105560450494 4 0.277777777777778 1.66666666666667 -1 25.0930249283462 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +327.252015016946 46040200.17 658.095065550794 "C19H34O4" "O4" "CHO" 19 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.244738564786 327.25298602596 -2.97632083897008 2.98 327 326.886602493444 0.1133975065556 3 0.210526315789474 1.78947368421053 -1 25.0958238133692 23 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +329.04517009725 78540133.0292901 269.61610842653 "C20H8O5" "O5" "CHO" 20 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.03789364509 329.04444981886 2.19571703122261 2.2 329 328.677755320766 0.32224467923362 17 0.25 0.4 12 25.2336287205154 25 1 42 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +365.122178727037 37054163.5 479.729402624714 "C18H20O8" "O8" "CHO" 18 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.114902274877 365.12309406856 -2.51388096804849 2.51 365 364.71448004042 0.285519959579631 9 0.444444444444444 1.11111111111111 1 28.0089090474154 26 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +421.222660577169 35986674.4299451 624.011111647018 "C23H32O7" "O7" "CHO" 23 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 420.215384125009 421.22207982906 1.38202486384296 1.38 421 420.75231959134 0.247680408659903 8 0.304347826086957 1.39130434782609 1 32.3242156443769 30 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +461.236978159192 317616150.1 379.584747623131 "C22H36O10" "O10" "CHO" 22 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 460.229701707032 461.23812382356 -2.48933166128984 2.49 461 460.72195682888 0.278043171120316 5 0.454545454545455 1.63636363636364 -5 35.4023728747231 32 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +495.29476249602 32460416.1209947 735.576324970442 "C27H42O8" "O8" "CHO" 27 42 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 494.28748604386 495.29524477036 -0.975696034458519 0.98 495 494.741711939459 0.258288060540963 7 0.296296296296296 1.55555555555556 -1 38.0221514090923 35 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +385.11287648203 193091134.575252 295.37829693985 "C17H20O10" "O10" "CHO" 17 20 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.10560002987 385.11292331316 -0.121922538907357 0.12 385 384.682856003712 0.317143996288451 8 0.588235294117647 1.17647058823529 -2 29.5465882200769 27 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.133108953088 20373907.5938803 702.760855442279 "C20H20O6" "O6" "CHO" 20 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.125832500928 357.13326482396 -0.437684823080732 0.44 357 356.734330933152 0.265669066847977 11 0.3 1 5 27.3943067978308 26 0.9 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +399.200174337473 247786456.210708 621.187494172124 "C20H30O8" "O8" "CHO" 20 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.192897885313 399.20134438756 -2.9384001905252 2.94 399 398.754423856519 0.245576143480889 6 0.4 1.5 -2 30.6303129181077 28 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +385.111863943504 137000821.355081 439.845200745582 "C17H20O10" "O10" "CHO" 17 20 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.104587491344 385.11292331316 -2.75802396141578 2.76 385 384.681844595795 0.318155404204902 8 0.588235294117647 1.17647058823529 -2 29.5465882200769 27 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +357.264464978148 107309196.49394 636.256697246044 "C20H36O5" "O5" "CHO" 20 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.257188525988 357.26355071206 2.56630916509629 2.57 357 356.865540284901 0.134459715099069 3 0.25 1.8 -2 27.4043287892231 25 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +369.154800312064 32633569.620638 612.407069840937 "C18H24O8" "O8" "CHO" 18 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.147523859904 369.15439419616 1.1031336018654 1.1 369 368.74259876416 0.257401235840234 7 0.444444444444444 1.33333333333333 -1 28.3190090572308 26 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +493.278923581597 45769326.6890002 700.382164 "C27H40O8" "O8" "CHO" 27 40 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 492.271647129437 493.27959470656 -1.36332239925241 1.36 493 492.728123928777 0.271876071223403 8 0.296296296296296 1.48148148148148 0 37.8671014041846 35 0.9 56 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +415.195395703443 320610569.462902 593.835034944563 "C20H30O9" "O9" "CHO" 20 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.188119251283 415.19625900986 -2.08433409086935 2.08 415 414.731784815417 0.2682151845828 6 0.45 1.5 -3 31.8606909659769 29 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +373.184936094587 58978791.4201547 585.058700801063 "C18H28O8" "O8" "CHO" 18 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.177659642427 373.18569432376 -2.03727750275073 2.04 373 372.768234461064 0.231765538935576 5 0.444444444444444 1.55555555555556 -3 28.6291090670462 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +347.186155724485 100839859.3 570.000706326422 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.178879272325 347.18530039306 2.47077876843481 2.47 347 346.798484561386 0.201515438614024 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +333.2262898 96952209.8083757 682.160742930592 "C17H32O6" "O6" "CHO" 17 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.21901334784 333.22716520676 -2.63502907660892 2.64 333 332.854206347904 0.145793652096074 2 0.352941176470588 1.88235294117647 -4 25.5553760580462 23 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +413.179716124696 185509431.051892 586.646539606671 "C20H28O9" "O9" "CHO" 20 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.172439672536 413.18060894606 -2.16613552500996 2.17 413 412.718355962495 0.281644037504975 7 0.45 1.4 -2 31.7056409610692 29 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +421.207574941315 36270223.0034787 265.735987316107 "C19H32O10" "O10" "CHO" 19 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 420.200298489155 421.20682369596 1.78782679996146 1.79 421 420.737250800242 0.262749199758161 4 0.526315789473684 1.68421052631579 -6 32.3230420956769 29 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +421.1484238 56867766.8623996 509.011694849857 "C21H24O9" "O9" "CHO" 21 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 420.14114734784 421.14930881846 -2.10647889544541 2.11 421 420.67816570762 0.321834292380345 10 0.428571428571429 1.14285714285714 1 32.3186178743308 30 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +407.242033123565 159114839.309513 597.8274613 "C23H34O6" "O6" "CHO" 23 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.234756671405 407.24281527056 -1.92535715407973 1.93 407 406.787303031248 0.212696968752084 7 0.260869565217391 1.47826086956522 1 31.2488876014154 29 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +415.122743935729 102945735.492776 205.219813939087 "C18H22O11" "O11" "CHO" 18 22 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.115467483569 415.12348799926 -1.79675377862379 1.8 415 414.659214171316 0.340785828683977 8 0.611111111111111 1.22222222222222 -3 31.8550931959308 29 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +491.265137144474 55611197.9559347 559.466040819332 "C27H38O8" "O8" "CHO" 27 38 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.257860692314 491.26394464276 2.4323969274405 2.43 491 490.71658610358 0.28341389642037 9 0.296296296296296 1.40740740740741 1 37.7120513992769 35 0.9 56 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +377.195891928277 38576129.9708501 524.677014542771 "C21H28O6" "O6" "CHO" 21 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.188615476117 377.19586507916 0.071371423464582 0.07 377 376.774711625638 0.225288374361696 8 0.285714285714286 1.33333333333333 2 28.9375837405385 27 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +377.195892625204 32464299.6689346 567.284280690343 "C21H28O6" "O6" "CHO" 21 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.188616173044 377.19586507916 0.0732240233358634 0.07 377 376.774712321787 0.225287678212851 8 0.285714285714286 1.33333333333333 2 28.9375837405385 27 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +377.231285904249 46803445.2332361 693.789473947398 "C22H32O5" "O5" "CHO" 22 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.224009452089 377.23225058446 -2.56411123891076 2.56 377 376.810066080381 0.189933919619477 7 0.227272727272727 1.45454545454545 2 28.9403826255615 27 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +449.128044417495 21765673.6261134 424.559874177135 "C18H24O13" "O13" "CHO" 18 24 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 448.120767965335 449.12896730766 -2.05946751626037 2.06 449 448.626544030775 0.37345596922512 7 0.722222222222222 1.33333333333333 -6 34.4708992965769 31 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +437.233250614963 26318845.3572657 384.650069907939 "C27H32O5" "O5" "CHO" 27 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 436.225974162803 437.23225058446 2.29245978528365 2.29 437 436.745032061266 0.254967938734069 12 0.185185185185185 1.18518518518519 7 33.5557672409462 32 1 56 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +471.257622276222 27737975.3080147 305.970043386351 "C24H38O9" "O9" "CHO" 24 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.250345824062 471.25885926506 -2.63049001236666 2.63 471 470.731411805168 0.268588194831693 6 0.375 1.58333333333333 -3 36.1731986779154 33 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +399.201241511771 61096287.8099862 390.0442231 "C20H30O8" "O8" "CHO" 20 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.193965059611 399.20134438756 -0.258355972346157 0.26 399 398.755489839201 0.24451016079928 6 0.4 1.5 -2 30.6303129181077 28 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +483.237975188856 28975700.2017335 632.257381918728 "C28H34O7" "O7" "CHO" 28 34 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 482.230698736696 483.23772989286 0.508669391364644 0.51 483 482.698387348713 0.301612651287371 12 0.25 1.21428571428571 5 37.0946502646692 35 0.9 58 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +459.202011162696 79092905.6023502 409.811810761606 "C25H30O8" "O8" "CHO" 25 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 458.194734710536 459.20134438756 1.45522216968299 1.46 459 458.689262094712 0.310737905288477 11 0.32 1.2 3 35.2456975334923 33 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +469.243345845043 367749132.137514 517.606786549861 "C24H36O9" "O9" "CHO" 24 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 468.236069392883 469.24320920126 0.291826691639089 0.29 469 468.719384533047 0.280615466952895 7 0.375 1.5 -2 36.0181486730077 33 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +471.1848752 113808329.61477 512.472131326782 "C22H30O11" "O11" "CHO" 22 30 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.17759874784 471.18608825446 -2.57999203537532 2.58 471 470.658745958982 0.341254041018431 8 0.5 1.36363636363636 -3 36.1676009078692 33 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +353.231194910443 535202709.558973 672.430895554886 "C20H32O5" "O5" "CHO" 20 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 352.223918458283 353.23225058446 -2.99716731788856 3 353 352.836773802585 0.163226197414929 5 0.25 1.6 0 27.0942287794077 25 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +493.205422007142 82406287.8747297 486.370020786624 "C25H32O10" "O10" "CHO" 25 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 492.198145554982 493.20682369596 -2.84781409820296 2.85 493 492.654704426836 0.345295573163753 10 0.4 1.28 0 37.8615036341385 35 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +393.175031462207 79201627.83209 416.238379146144 "C17H28O10" "O10" "CHO" 17 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.167755010047 393.17552356836 -1.25483583656805 1.25 393 392.736008709614 0.26399129038623 4 0.588235294117647 1.64705882352941 -6 30.1667882397077 27 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +479.247284515764 177394412.931401 532.673064340043 "C22H38O11" "O11" "CHO" 22 38 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 478.240008063604 479.24868850966 -2.93575165667854 2.94 479 478.712152716477 0.287847283522638 4 0.5 1.72727272727273 -7 36.7878009275 33 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +389.106970579626 43806205.673003 357.842218786833 "C16H20O11" "O11" "CHO" 16 20 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.099694127466 389.10783793546 -2.23487894244579 2.23 389 388.672490260157 0.327509739843379 7 0.6875 1.25 -4 29.8538893448692 27 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +435.222060757962 744697179.735862 594.468421125816 "C20H34O10" "O10" "CHO" 20 34 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 434.214784305802 435.22247375976 -0.951146328649494 0.95 435 434.736087916826 0.26391208317358 4 0.5 1.7 -6 33.4011690236615 30 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +363.21605732406 21531882.7994248 651.075543296237 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.2087808719 363.21660052066 -1.49967816544492 1.5 363 362.81048702963 0.189512970369606 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +391.284150943424 91187303.6660579 959.524657137378 "C24H38O4" "O4" "CHO" 24 38 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.276874491264 391.28428615356 -0.346446701969797 0.35 391 390.84723956491 0.152760435089647 6 0.166666666666667 1.58333333333333 2 30.0213084385692 28 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +355.08071503204 30963996.3413598 352.91818589659 "C19H14O7" "O7" "CHO" 19 14 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.07343857988 355.08122925486 -1.45230555000477 1.45 355 354.684228733491 0.315771266508534 13 0.368421052631579 0.736842105263158 6 27.2364579079 26 1 40 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +121.028406955477 459446839.554623 216.207347867731 "C7H4O2" "O2" "CHO" 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.021130503317 121.02840582436 0.00942431539991429 0.01 121 120.893265555053 0.106734444947051 6 0.285714285714286 0.571428571428571 4 9.23239456709231 9 1 16 0.2 122.031729582056 53410998.8063454 224.66676457537 0 0 0 0 0 0 "Unambiguous" +121.028559025773 1595587839.93053 207.696869046148 "C7H4O2" "O2" "CHO" 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.021282573613 121.02840582436 1.27645205678646 1.28 121 120.893417455546 0.106582544454085 6 0.285714285714286 0.571428571428571 4 9.23239456709231 9 1 16 0.2 122.031910477811 111453762.090204 207.855893324489 0 0 0 0 0 0 "Unambiguous" +121.028559025627 762712414.571087 224.567988388618 "C7H4O2" "O2" "CHO" 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.021282573467 121.02840582436 1.27645084031775 1.28 121 120.8934174554 0.106582544599931 6 0.285714285714286 0.571428571428571 4 9.23239456709231 9 1 16 0.2 122.031910477811 111453762.090204 207.855893324489 0 0 0 0 0 0 "Unambiguous" +121.064480614559 133254582.894892 462.7353718 "C8H8O" "O" "CHO" 8 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.057204162399 121.06479132966 -2.58805877716369 2.59 121 120.929298933965 0.070701066035042 5 0.125 1 4 9.23519345211538 9 1 18 0.4 122.068097517923 19923361.3294357 134.560305806195 0 0 0 0 0 0 "Unambiguous" +121.064772496781 430665965.04085 140.85424693604 "C8H8O" "O" "CHO" 8 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.057496044621 121.06479132966 -0.156865498728882 0.16 121 120.929590490269 0.0704095097313342 5 0.125 1 4 9.23519345211538 9 1 18 0.4 122.068097517923 19923361.3294357 134.560305806195 0 0 0 0 0 0 "Unambiguous" +121.101133005817 321389414.137654 422.3570953 "C9H12" "" "CH" 9 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.093856553657 121.10117683496 -0.36495741125817 0.36 121 120.965910398835 0.0340896011645526 4 0 1.33333333333333 4 9.23799233713846 9 1 20 0.6 122.104664227996 45834644.7589558 451.428059293806 0 0 0 0 0 0 "Unambiguous" +127.039058916922 80027118.1286337 195.927359304219 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031782464762 127.03897051046 0.701461649461922 0.7 127 126.897205968821 0.10279403117886 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" +127.039058673366 381803778.307465 154.69058659011 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031782221206 127.03897051046 0.699529154127052 0.7 127 126.897205725537 0.102794274462909 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" +127.038973541025 115368386.33415 201.423232406822 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031697088865 127.03897051046 0.0240460541386595 0.02 127 126.897120688256 0.102879311744374 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" +127.039058673322 185078214.682774 126.125181069972 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031782221162 127.03897051046 0.69952880503435 0.7 127 126.897205725493 0.102794274506863 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" +131.049175570564 3620381521.35658 426.862651647407 "C9H6O" "O" "CHO" 9 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.041899118404 131.04914126586 0.263797316360804 0.26 131 130.902844890383 0.0971551096170629 7 0.111111111111111 0.666666666666667 6 10.0032203702846 10 1 20 0.3 132.0524023 312302404.350288 425.674932271274 0 0 0 0 0 0 "Unambiguous" +133.101187356486 1023102859.61537 565.526305957882 "C10H12" "" "CH" 10 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 132.093910904326 133.10117683496 0.0796518623435948 0.08 133 132.952565381613 0.0474346183870296 5 0 1.2 5 10.1610692602154 10 1 22 0.5 134.104563201179 79684345.551241 587.216536573762 0 0 0 0 0 0 "Unambiguous" +135.044203360548 1624879837.86781 333.703943327664 "C8H6O2" "O2" "CHO" 8 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.036926908388 135.04405588816 1.10023701246856 1.1 135 134.893411796647 0.106588203353255 6 0.25 0.75 4 10.3105214950769 10 1 18 0.3 136.047922377555 194995843.624436 331.436138051741 0 0 0 0 0 0 "Unambiguous" +135.080555334188 381343686.325133 427.44608580809 "C9H10O" "O" "CHO" 9 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.073278882028 135.08044139346 0.849839199498983 0.85 135 134.929723179348 0.0702768206517703 5 0.111111111111111 1.11111111111111 4 10.3133203801 10 1 20 0.5 136.083643806752 37268325.5542081 451.358124353146 0 0 0 0 0 0 "Unambiguous" +135.116588676049 162510600.726896 578.849942117766 "C10H14" "" "CH" 10 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.109312223889 135.11682689876 -1.77633235943384 1.78 135 134.965716286058 0.0342837139422159 4 0 1.4 4 10.3161192651231 10 1 22 0.6 136.120078464019 44223980.8202886 482.651706705432 0 0 0 0 0 0 "Unambiguous" +135.117008833359 105036243.427674 264.692010948691 "C10H14" "" "CH" 10 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.109732381199 135.11682689876 1.35660996236638 1.36 135 134.966135974216 0.0338640257836289 4 0 1.4 4 10.3161192651231 10 1 22 0.6 136.120291016469 52496625.9241248 404.415335732715 0 0 0 0 0 0 "Unambiguous" +135.117009388207 97077713.2592034 400.602165294808 "C10H14" "" "CH" 10 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.109732936047 135.11682689876 1.36074722555962 1.36 135 134.966136528445 0.0338634715551507 4 0 1.4 4 10.3161192651231 10 1 22 0.6 136.120291016469 52496625.9241248 404.415335732715 0 0 0 0 0 0 "Unambiguous" +135.117010190974 310291098.062052 532.223208398032 "C10H14" "" "CH" 10 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.109733738814 135.11682689876 1.36673311405651 1.37 135 134.966137330315 0.0338626696845097 4 0 1.4 4 10.3161192651231 10 1 22 0.6 136.120291016469 52496625.9241248 404.415335732715 0 0 0 0 0 0 "Unambiguous" +137.059611 504554937.858099 338.116971352569 "C8H8O2" "O2" "CHO" 8 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.05233454784 137.05970595196 -0.697907612609302 0.7 137 136.906569013924 0.0934309860762994 5 0.25 1 3 10.4655714999846 10 1 18 0.4 138.062769711912 70422417.8690615 258.184450257708 0 0 0 0 0 0 "Unambiguous" +137.059829579825 68436483.3157973 1006.780378 "C8H8O2" "O2" "CHO" 8 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.052553127665 137.05970595196 0.908677288049831 0.91 137 136.906787349681 0.0932126503194866 5 0.25 1 3 10.4655714999846 10 1 18 0.4 138.063314108629 29794269.661075 839.88530752187 0 0 0 0 0 0 "Unambiguous" +145.085900628212 1579551131.56632 229.048503394111 "C7H12O3" "O3" "CHO" 7 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.078624176052 145.08592070186 -0.139324262231828 0.14 145 144.923896415433 0.0761035845667095 2 0.428571428571429 1.71428571428571 -1 11.0829726345923 10 0.9 16 0.8 146.089138288007 99898681.9627213 229.351770619046 0 0 0 0 0 0 "Unambiguous" +147.044179044524 190866717.677523 314.520110492621 "C9H6O2" "O2" "CHO" 9 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.036902592364 147.04405588816 0.84332358336435 0.84 147 146.879988200571 0.120011799428795 7 0.222222222222222 0.666666666666667 5 11.2335984181538 11 1 20 0.3 148.047283684365 19857549.6763571 325.5303312 0 0 0 0 0 0 "Unambiguous" +147.080316009467 177285374.620335 377.235939979885 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073039557307 147.08044139346 -0.858365057567409 0.86 147 146.916084814656 0.0839151853436704 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Unambiguous" +147.080316611482 63288839.3374306 487.011134083215 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073040159322 147.08044139346 -0.854243725370678 0.85 147 146.916085415999 0.0839145840008939 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Unambiguous" +147.080316883342 109020558.600184 544.138229956017 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073040431182 147.08044139346 -0.852382600140621 0.85 147 146.916085687556 0.083914312444449 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Unambiguous" +149.023348382557 120218813.836394 804.4273921 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.016071930397 149.02332044666 0.188735565298194 0.19 149 148.85694758044 0.143052419559723 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" +149.023335914536 106666543.777733 1319.73910824109 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.016059462376 149.02332044666 0.104501336323411 0.1 149 148.856935126341 0.143064873658801 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" +149.023333109275 544581357.180439 794.369181693333 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.016056657115 149.02332044666 0.0855489282196844 0.09 149 148.856932324213 0.143067675787421 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" +149.096105311228 970637311.5 376.003310627046 "C10H12O" "O" "CHO" 10 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.088828859068 149.09609145726 0.0935517426007259 0.09 149 148.929623268075 0.0703767319252506 5 0.1 1.2 4 11.3914473080846 11 1 22 0.5 150.099338738694 109582112.792676 413.386194906235 0 0 0 0 0 0 "Unambiguous" +151.038974157049 561974489.872506 242.962644750034 "C8H6O3" "O3" "CHO" 8 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.031697704889 151.03897051046 0.0243054572976166 0.02 151 150.870322689186 0.129677310814259 6 0.375 0.75 3 11.5408995429462 11 1 18 0.3 152.04228982968 33301385.4760669 242.892452488447 0 0 0 0 0 0 "Unambiguous" +151.038974157078 158931936.86869 279.991417174081 "C8H6O3" "O3" "CHO" 8 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.031697704918 151.03897051046 0.0243056505244038 0.02 151 150.870322689215 0.129677310785297 6 0.375 0.75 3 11.5408995429462 11 1 18 0.3 152.04228982968 33301385.4760669 242.892452488447 0 0 0 0 0 0 "Unambiguous" +151.075348189833 297260791.49097 396.7290253003 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068071737673 151.07535601576 -0.0521491808574883 0.05 151 150.9066561064 0.0933438936002347 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" +151.075348501832 356233349.575239 431.297547359197 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068072049672 151.07535601576 -0.0500701308994088 0.05 151 150.90665641805 0.0933435819496253 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" +151.111735640747 1009214168.08703 576.711176614036 "C10H14O" "O" "CHO" 10 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.104459188587 151.11174152106 -0.0391748054321338 0.04 151 150.943002926761 0.0569970732389891 4 0.1 1.4 3 11.5464973129923 11 1 22 0.6 152.115022338309 86619756.75 578.6069949 0 0 0 0 0 0 "Unambiguous" +153.0548737116 263401094.044576 273.287861867205 "C8H8O3" "O3" "CHO" 8 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.04759725944 153.05462057426 1.66485590425078 1.66 153 152.883971272285 0.116028727715076 5 0.375 1 2 11.6959495478538 11 0.9 18 0.4 154.057848301939 76839693.460119 241.238881668081 0 0 0 0 0 0 "Unambiguous" +153.090962015696 499816501.730944 406.508367044693 "C9H12O2" "O2" "CHO" 9 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.083685563536 153.09100607956 -0.289734325195616 0.29 153 152.920019279858 0.0799807201418616 4 0.222222222222222 1.33333333333333 2 11.6987484328769 11 0.9 20 0.6 154.094290985006 29387681.2203539 454.671135980701 0 0 0 0 0 0 "Unambiguous" +153.127316094464 142171940.242488 366.444603431869 "C10H16O" "O" "CHO" 10 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.120039642304 153.12739158486 -0.496255432075787 0.5 153 152.956332765337 0.0436672346629905 3 0.1 1.6 2 11.7015473179 11 0.9 22 0.7 154.130490423154 83504661.4511727 529.30027344462 0 0 0 0 0 0 "Unambiguous" +153.127570993099 233769978.663164 525.205549332726 "C10H16O" "O" "CHO" 10 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.120294540939 153.12739158486 1.17938398389062 1.18 153 152.95658737935 0.0434126206500594 3 0.1 1.6 2 11.7015473179 11 0.9 22 0.7 154.130490423154 83504661.4511727 529.30027344462 0 0 0 0 0 0 "Unambiguous" +153.127571565923 232926651.290934 616.939533463001 "C10H16O" "O" "CHO" 10 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.120295113763 153.12739158486 1.18314957829002 1.18 153 152.956587951534 0.043412048465683 3 0.1 1.6 2 11.7015473179 11 0.9 22 0.7 154.130490423154 83504661.4511727 529.30027344462 0 0 0 0 0 0 "Unambiguous" +163.03874778808 51123552.5496636 622.362910076871 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.03147133592 163.03897051046 -1.37456247327428 1.37 163 162.856697265779 0.143302734220669 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042329495914 22884514.0142232 794.594714114366 0 0 0 0 0 0 "Unambiguous" +163.038746167739 175038518.098056 331.749877104672 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031469715579 163.03897051046 -1.38456264941238 1.38 163 162.856695647248 0.143304352752409 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042329495914 22884514.0142232 794.594714114366 0 0 0 0 0 0 "Unambiguous" +163.039028106743 38730941.8701385 815.846984868058 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031751654583 163.03897051046 0.355462941131574 0.36 163 162.856977271436 0.143022728564006 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" +163.039025195836 152837103.236413 264.910261010672 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031748743676 163.03897051046 0.337497906576698 0.34 163 162.856974363779 0.143025636220671 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" +163.039028106758 313721942.353506 794.185362622496 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031751654598 163.03897051046 0.355463033747108 0.36 163 162.856977271451 0.143022728549028 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" +163.039025865484 144128908.085932 366.982405291024 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031749413324 163.03897051046 0.341630724949995 0.34 163 162.85697503268 0.1430249673204 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" +163.075627543535 224964193.523705 394.571469318479 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068351091375 163.07535601576 1.6753904952449 1.68 163 162.89353584097 0.106464159030082 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" +163.075348762482 142055110.37146 485.295056418014 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068072310322 163.07535601576 -0.0447545151623964 0.04 163 162.893257371206 0.106742628793683 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" +163.075348431731 115436266.054428 451.066425278218 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068071979571 163.07535601576 -0.046795330678992 0.05 163 162.893257040825 0.106742959175364 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" +163.111683432606 44598347.24 563.826538546331 "C11H14O" "O" "CHO" 11 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.104406980446 163.11174152106 -0.358339758266703 0.36 163 162.929551469713 0.0704485302869386 5 0.0909090909090909 1.27272727272727 4 12.4695742360692 12 1 24 0.6 164.115092017902 22767070.6439868 475.561181628646 0 0 0 0 0 0 "Unambiguous" +163.111683131241 309673002.132054 482.015704384488 "C11H14O" "O" "CHO" 11 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.104406679081 163.11174152106 -0.360198838508834 0.36 163 162.929551168685 0.0704488313154457 5 0.0909090909090909 1.27272727272727 4 12.4695742360692 12 1 24 0.6 164.115092017902 22767070.6439868 475.561181628646 0 0 0 0 0 0 "Unambiguous" +165.054917933159 181867600.61938 289.87621123562 "C9H8O3" "O3" "CHO" 9 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.047641480999 165.05462057426 1.81263745296308 1.81 165 164.870616137263 0.129383862737313 6 0.333333333333333 0.888888888888889 3 12.6190264709308 12 1 20 0.4 166.05809385444 56141878.6955072 256.487700929703 0 0 0 0 0 0 "Unambiguous" +165.054633050795 356847809.252394 250.993879837395 "C9H8O3" "O3" "CHO" 9 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.047356598635 165.05462057426 0.0760544714881349 0.08 165 164.870331573001 0.129668426999132 6 0.333333333333333 0.888888888888889 3 12.6190264709308 12 1 20 0.4 166.05809385444 56141878.6955072 256.487700929703 0 0 0 0 0 0 "Unambiguous" +165.091063019601 470015361.422812 500.986596531268 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083786567441 165.09100607956 0.347018082546173 0.35 165 164.906720863778 0.0932791362217245 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" +165.091062684938 772321498.032544 438.459128202056 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083786232778 165.09100607956 0.344978497302112 0.34 165 164.906720529489 0.0932794705110211 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" +167.070173905161 556952873.296589 380.90853177222 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.062897453001 167.07027063806 -0.582507594975564 0.58 167 166.883621856443 0.116378143557114 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 168.073832371366 149719441.222397 388.858513420568 0 0 0 0 0 0 "Unambiguous" +167.069883439913 321858491.387769 267.035989263785 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.062606987753 167.07027063806 -2.33163957870522 2.33 167 166.883331715531 0.116668284469 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 168.073832371366 149719441.222397 388.858513420568 0 0 0 0 0 0 "Unambiguous" +167.106692449551 893684258.480123 459.142965920341 "C10H14O2" "O2" "CHO" 10 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.099415997391 167.10665614336 0.218581087562847 0.22 167 166.9200996239 0.0799003761000279 4 0.2 1.4 2 12.7768753608615 12 0.9 22 0.6 168.110096210011 262535972.590193 416.39434207331 0 0 0 0 0 0 "Unambiguous" +167.106692449667 2103863074 407.683168275603 "C10H14O2" "O2" "CHO" 10 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.099415997507 167.10665614336 0.218581786044488 0.22 167 166.920099624016 0.0799003759841241 4 0.2 1.4 2 12.7768753608615 12 0.9 22 0.6 168.110096210011 262535972.590193 416.39434207331 0 0 0 0 0 0 "Unambiguous" +169.085678074997 268407308.300179 338.142916470921 "C9H12O3" "O3" "CHO" 9 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.078401622837 169.08592070186 -1.44353385485886 1.44 169 168.896875496317 0.103124503682835 4 0.333333333333333 1.33333333333333 1 12.9291264807462 12 0.9 20 0.6 170.089422178279 41575991.98 324.423152014439 0 0 0 0 0 0 "Unambiguous" +169.085972775605 118639831.682852 278.33994097873 "C9H12O3" "O3" "CHO" 9 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.078696323445 169.08592070186 0.309817639802737 0.31 169 168.89716986786 0.102830132140156 4 0.333333333333333 1.33333333333333 1 12.9291264807462 12 0.9 20 0.6 170.089422178279 41575991.98 324.423152014439 0 0 0 0 0 0 "Unambiguous" +169.085973819499 165591171.594706 417.337145049626 "C9H12O3" "O3" "CHO" 9 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.078697367339 169.08592070186 0.316028383313274 0.32 169 168.897170910588 0.102829089411756 4 0.333333333333333 1.33333333333333 1 12.9291264807462 12 0.9 20 0.6 170.089422178279 41575991.98 324.423152014439 0 0 0 0 0 0 "Unambiguous" +169.122270213265 759508013.3678 555.431963702421 "C10H16O2" "O2" "CHO" 10 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.114993761105 169.12230620716 -0.214102824367436 0.21 169 168.933426775477 0.0665732245232959 3 0.2 1.6 1 12.9319253657692 12 0.9 22 0.7 170.125448166927 198853028.054446 569.572653683446 0 0 0 0 0 0 "Unambiguous" +169.122270213149 892609768.6485 548.120365515732 "C10H16O2" "O2" "CHO" 10 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.114993760989 169.12230620716 -0.214103514475083 0.21 169 168.933426775361 0.0665732246391997 3 0.2 1.6 1 12.9319253657692 12 0.9 22 0.7 170.125448166927 198853028.054446 569.572653683446 0 0 0 0 0 0 "Unambiguous" +171.065045608766 215792993.838 201.976510001616 "C8H10O4" "O4" "CHO" 8 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.057769156606 171.06518526036 -0.821200905374157 0.82 171 170.874032850615 0.125967149384849 4 0.5 1.25 0 13.0813776006308 12 0.9 18 0.6 172.068772679742 23699876.1133968 234.13908723455 0 0 0 0 0 0 "Unambiguous" +171.101531079244 487600711.785678 494.959346569657 "C9H14O3" "O3" "CHO" 9 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.094254627084 171.10157076566 -0.233320144029441 0.23 171 170.910477581091 0.089522418909155 3 0.333333333333333 1.55555555555556 0 13.0841764856538 12 0.9 20 0.7 172.104822618375 35166746.8929395 496.049765304794 0 0 0 0 0 0 "Unambiguous" +171.101530018729 421692281.77641 333.603268695717 "C9H14O3" "O3" "CHO" 9 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.094253566569 171.10157076566 -0.239555012305281 0.24 171 170.91047652176 0.0895234782399825 3 0.333333333333333 1.55555555555556 0 13.0841764856538 12 0.9 20 0.7 172.104822618375 35166746.8929395 496.049765304794 0 0 0 0 0 0 "Unambiguous" +175.111612481644 372616774.198346 470.779090996811 "C12H14O" "O" "CHO" 12 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.104336029484 175.11174152106 -0.741161414771075 0.74 175 174.916081290772 0.083918709227504 6 0.0833333333333333 1.16666666666667 5 13.3926511591462 13 1 26 0.5 176.114988480169 32339318.8773372 455.462824110975 0 0 0 0 0 0 "Unambiguous" +177.05459583337 912501725.9 323.126387792137 "C10H8O3" "O3" "CHO" 10 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.04731938121 177.05462057426 -0.1405354543268 0.14 177 176.85689508993 0.143104910069809 7 0.3 0.8 4 13.5421033940077 13 1 22 0.4 178.058160524218 86410623.2522101 325.33009979187 0 0 0 0 0 0 "Unambiguous" +179.106626007619 318273486.431317 569.517320862375 "C11H14O2" "O2" "CHO" 11 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.099349555459 179.10665614336 -0.169207473584463 0.17 179 178.906633948955 0.0933660510453649 5 0.181818181818182 1.27272727272727 3 13.6999522839385 13 0.9 24 0.6 180.109548958183 32884782.0641421 573.175205543768 0 0 0 0 0 0 "Unambiguous" +179.10662494346 410651244.349666 405.815116232643 "C11H14O2" "O2" "CHO" 11 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.0993484913 179.10665614336 -0.175182561148304 0.18 179 178.906632885984 0.0933671140161323 5 0.181818181818182 1.27272727272727 3 13.6999522839385 13 0.9 24 0.6 180.109548958183 32884782.0641421 573.175205543768 0 0 0 0 0 0 "Unambiguous" +181.085597833114 1123669555.33242 451.227545221414 "C10H12O3" "O3" "CHO" 10 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.078321380954 181.08592070186 -1.79293511579111 1.79 181 180.88339603683 0.116603963170036 5 0.3 1.2 2 13.8522034038231 13 0.9 22 0.5 182.089054964012 112331118.470062 450.860860259147 0 0 0 0 0 0 "Unambiguous" +181.085598200141 956687155.292605 481.692745706617 "C10H12O3" "O3" "CHO" 10 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.078321747981 181.08592070186 -1.79089696017472 1.79 181 180.883396403447 0.116603596552864 5 0.3 1.2 2 13.8522034038231 13 0.9 22 0.5 182.089054964012 112331118.470062 450.860860259147 0 0 0 0 0 0 "Unambiguous" +181.122227868664 201438070.636461 540.072593137907 "C11H16O2" "O2" "CHO" 11 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.114951416504 181.12230620716 -0.434936108189983 0.43 181 180.919985170955 0.080014829044984 4 0.181818181818182 1.45454545454545 2 13.8550022888462 13 0.9 24 0.7 182.125659378633 57097215.9906413 448.41161860987 0 0 0 0 0 0 "Unambiguous" +181.121900070031 502860778.017699 454.966020901696 "C11H16O2" "O2" "CHO" 11 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.114623617871 181.12230620716 -2.25488147962157 2.25 181 180.919657738345 0.0803422616550904 4 0.181818181818182 1.45454545454545 2 13.8550022888462 13 0.9 24 0.7 182.125659378633 57097215.9906413 448.41161860987 0 0 0 0 0 0 "Unambiguous" +183.064973221144 246577338.971875 263.345300727406 "C9H10O4" "O4" "CHO" 9 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.057696768984 183.06518526036 -1.16468141576404 1.16 183 182.860561236619 0.139438763381236 5 0.444444444444444 1.11111111111111 1 14.0044545237077 13 0.9 20 0.5 184.068193934005 31417296.4257934 209.893112915806 0 0 0 0 0 0 "Unambiguous" +183.064972869845 77051312.7181166 178.589508971492 "C9H10O4" "O4" "CHO" 9 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.057696417685 183.06518526036 -1.16661102047345 1.17 183 182.860560885712 0.139439114287967 5 0.444444444444444 1.11111111111111 1 14.0044545237077 13 0.9 20 0.5 184.068193934005 31417296.4257934 209.893112915806 0 0 0 0 0 0 "Unambiguous" +183.137787042488 196058220.97949 564.838340631361 "C11H18O2" "O2" "CHO" 11 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.130510590328 183.13795627096 -0.929160476490813 0.93 183 182.933293753399 0.0667062466006314 3 0.181818181818182 1.63636363636364 1 14.0100522937538 13 0.9 24 0.8 184.14093655924 27606514.5249668 572.008694532704 0 0 0 0 0 0 "Unambiguous" +185.080360091284 154562393.106717 216.28583336375 "C9H12O4" "O4" "CHO" 9 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.073083639124 185.08083532416 -2.58176191001858 2.58 185 184.873697707775 0.126302292225063 4 0.444444444444444 1.33333333333333 0 14.1595045286154 13 0.9 20 0.6 186.084206250812 52542886.6414673 333.212127117981 0 0 0 0 0 0 "Unambiguous" +185.080698695242 250135963.796113 323.297057990766 "C9H12O4" "O4" "CHO" 9 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.073422243082 185.08083532416 -0.742252283544697 0.74 185 184.874035933645 0.125964066355266 4 0.444444444444444 1.33333333333333 0 14.1595045286154 13 0.9 20 0.6 186.084206250812 52542886.6414673 333.212127117981 0 0 0 0 0 0 "Unambiguous" +185.117196150203 2930168043.75641 398.156810228209 "C10H16O3" "O3" "CHO" 10 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.109919698043 185.11722082946 -0.134046318828543 0.13 185 184.910492635221 0.0895073647785125 3 0.3 1.6 0 14.1623034136385 13 0.9 22 0.7 186.120659441291 119946992.257615 319.28104094832 0 0 0 0 0 0 "Unambiguous" +187.13299380092 249066153.620675 547.881909516666 "C10H18O3" "O3" "CHO" 10 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.12571734876 187.13287089326 0.660347542244685 0.66 187 186.924039428273 0.0759605717266254 2 0.3 1.8 -1 14.3173534185462 13 0.9 22 0.8 188.136292913983 42297049.6944913 498.876542920637 0 0 0 0 0 0 "Unambiguous" +189.091144991185 367368074.668801 486.510875900003 "C12H12O2" "O2" "CHO" 12 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.083868539025 189.09100607956 0.738562142866503 0.74 189 188.880004129426 0.119995870573973 7 0.166666666666667 1 5 14.4679792021077 14 1 26 0.5 190.094427496074 160533306.945912 558.675025800168 0 0 0 0 0 0 "Unambiguous" +189.112429745231 132794541.042587 300.751993611608 "C9H16O4" "O4" "CHO" 9 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.105153293071 189.11213545176 1.56451572882809 1.56 189 188.901265116726 0.0987348832744885 2 0.444444444444444 1.77777777777778 -2 14.4696045384308 13 0.9 20 0.8 190.115179190416 69536382.0269061 496.059894516466 0 0 0 0 0 0 "Unambiguous" +189.112081938728 912529724.020369 496.359929989364 "C9H16O4" "O4" "CHO" 9 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.104805486568 189.11213545176 -0.284485193494468 0.28 189 188.900917698586 0.0990823014136311 2 0.444444444444444 1.77777777777778 -2 14.4696045384308 13 0.9 20 0.8 190.115179190416 69536382.0269061 496.059894516466 0 0 0 0 0 0 "Unambiguous" +191.070268815373 264731601.531424 400.387645969882 "C11H10O3" "O3" "CHO" 11 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.062992363213 191.07027063806 -0.00958991010525686 0.01 191 190.856918046271 0.143081953728739 7 0.272727272727273 0.909090909090909 4 14.6202303219923 14 1 24 0.4 192.073289242579 135709823.938213 406.708302827257 0 0 0 0 0 0 "Unambiguous" +191.106424400511 556566225.984985 477.886575986412 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099147948351 191.10665614336 -1.21906305997188 1.22 191 190.89303325976 0.106966740240097 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" +191.106424400424 567684568.348991 500.338688598711 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099147948264 191.10665614336 -1.21906351762232 1.22 191 190.893033259673 0.10696674032701 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" +191.142944475175 306047533 499.985852991097 "C13H18O" "O" "CHO" 13 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.135668023015 191.14304164866 -0.511074465926227 0.51 191 190.929512555782 0.0704874442177186 5 0.0769230769230769 1.38461538461538 4 14.6258280920385 14 1 28 0.6 192.14689538224 25621027.5492169 523.930833293504 0 0 0 0 0 0 "Unambiguous" +193.049309403287 196304800.376291 323.6917677 "C10H8O4" "O4" "CHO" 10 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.042032951127 193.04953519656 -1.17574923337163 1.18 193 192.833748819785 0.166251180215141 7 0.4 0.8 3 14.7724814418769 14 0.9 22 0.4 194.052738134241 74741187.15 322.540429821806 0 0 0 0 0 0 "Unambiguous" +193.049669336381 527164122.716719 321.597266388196 "C10H8O4" "O4" "CHO" 10 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.042392884221 193.04953519656 0.698490676757182 0.7 193 192.834108350974 0.165891649025639 7 0.4 0.8 3 14.7724814418769 14 0.9 22 0.4 194.052738134241 74741187.15 322.540429821806 0 0 0 0 0 0 "Unambiguous" +193.085668574628 374864123.30092 413.216624101784 "C11H12O3" "O3" "CHO" 11 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.078392122468 193.08592070186 -1.3126267313601 1.31 193 192.87006739215 0.129932607849668 6 0.272727272727273 1.09090909090909 3 14.7752803269 14 0.9 24 0.5 194.089019073039 84003326.8715791 538.785482056795 0 0 0 0 0 0 "Unambiguous" +193.122037213345 572577566.622463 446.320505771601 "C12H16O2" "O2" "CHO" 12 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.114760761185 193.12230620716 -1.40017255268909 1.4 193 192.90639542132 0.0936045786795603 5 0.166666666666667 1.33333333333333 3 14.7780792119231 14 0.9 26 0.6 194.125307872791 60870164.1380882 442.745571430462 0 0 0 0 0 0 "Unambiguous" +193.12203760483 1099262075.14548 494.038751805699 "C12H16O2" "O2" "CHO" 12 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.11476115267 193.12230620716 -1.39813478344931 1.4 193 192.906395812368 0.0936041876316835 5 0.166666666666667 1.33333333333333 3 14.7780792119231 14 0.9 26 0.6 194.125307872791 60870164.1380882 442.745571430462 0 0 0 0 0 0 "Unambiguous" +193.122038327259 376297477.957395 616.706941667287 "C12H16O2" "O2" "CHO" 12 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.114761875099 193.12230620716 -1.39437437492129 1.39 193 192.906396533991 0.0936034660093696 5 0.166666666666667 1.33333333333333 3 14.7780792119231 14 0.9 26 0.6 194.125307872791 60870164.1380882 442.745571430462 0 0 0 0 0 0 "Unambiguous" +195.06510701891 1030031030.6329 273.833029241348 "C10H10O4" "O4" "CHO" 10 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.05783056675 195.06518526036 -0.403186255271033 0.4 195 194.847295577782 0.152704422218022 6 0.4 1 2 14.9275314467846 14 0.9 22 0.5 196.068471335955 106373943.128201 273.479222578062 0 0 0 0 0 0 "Unambiguous" +195.065107019056 1038872205.00232 236.430552298817 "C10H10O4" "O4" "CHO" 10 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.057830566896 195.06518526036 -0.403185502905721 0.4 195 194.847295577928 0.15270442207219 6 0.4 1 2 14.9275314467846 14 0.9 22 0.5 196.068471335955 106373943.128201 273.479222578062 0 0 0 0 0 0 "Unambiguous" +195.065107 554679263.095918 270.507513304539 "C10H10O4" "O4" "CHO" 10 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.05783054784 195.06518526036 -0.403283700419402 0.4 195 194.847295558893 0.152704441106891 6 0.4 1 2 14.9275314467846 14 0.9 22 0.5 196.068471335955 106373943.128201 273.479222578062 0 0 0 0 0 0 "Unambiguous" +195.137881167072 565618703.1 606.215670575629 "C12H18O2" "O2" "CHO" 12 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.130604714912 195.13795627096 -0.386872992489332 0.39 195 194.91998846568 0.0800115343199934 4 0.166666666666667 1.5 2 14.9331292168308 14 0.9 26 0.7 196.141070519234 69154089.4500762 603.952934663437 0 0 0 0 0 0 "Unambiguous" +195.137880437045 710101307.546852 517.349435527928 "C12H18O2" "O2" "CHO" 12 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.130603984885 195.13795627096 -0.390633488149104 0.39 195 194.919987736468 0.0800122635318417 4 0.166666666666667 1.5 2 14.9331292168308 14 0.9 26 0.7 196.141070519234 69154089.4500762 603.952934663437 0 0 0 0 0 0 "Unambiguous" +195.137880797773 631880386.294728 552.485246041952 "C12H18O2" "O2" "CHO" 12 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.130604345613 195.13795627096 -0.388775315723594 0.39 195 194.919988096793 0.0800119032066391 4 0.166666666666667 1.5 2 14.9331292168308 14 0.9 26 0.7 196.141070519234 69154089.4500762 603.952934663437 0 0 0 0 0 0 "Unambiguous" +197.095936886287 298575514.226402 719.614151854297 "C14H12O" "O" "CHO" 14 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.088660434127 197.09609145726 -0.788270839594224 0.79 197 196.875857802386 0.124142197613537 9 0.0714285714285714 0.857142857142857 8 15.0837550003923 15 1 30 0.4 198.099316239164 47346829.1434296 720.599812935957 0 0 0 0 0 0 "Unambiguous" +197.117102086062 319343220.020026 569.56994290003 "C11H16O3" "O3" "CHO" 11 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.109825633902 197.11722082946 -0.605494383603471 0.61 197 196.89699936891 0.103000631089685 4 0.272727272727273 1.45454545454545 1 15.0853803367154 14 0.9 24 0.7 198.120642908004 35897295.2062584 503.129833851604 0 0 0 0 0 0 "Unambiguous" +197.117101322122 526155100.687975 413.814222657438 "C11H16O3" "O3" "CHO" 11 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.109824869962 197.11722082946 -0.609389856239779 0.61 197 196.896998605823 0.103001394176658 4 0.272727272727273 1.45454545454545 1 15.0853803367154 14 0.9 24 0.7 198.120642908004 35897295.2062584 503.129833851604 0 0 0 0 0 0 "Unambiguous" +199.096425978722 517978122.6243 385.44103013083 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089149526562 199.09648538796 -0.299911621274023 0.3 199 198.874113130829 0.125886869170671 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 200.099945817696 155233319.672852 126.125280141477 0 0 0 0 0 0 "Unambiguous" +199.13262185615 159734280.484136 560.750476102437 "C11H18O3" "O3" "CHO" 11 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.12534540399 199.13287089326 -1.25696744900275 1.26 199 198.910268591617 0.0897314083827894 3 0.272727272727273 1.63636363636364 0 15.2404303416231 14 0.9 24 0.8 200.136035000942 63285139.0690291 405.451987824893 0 0 0 0 0 0 "Unambiguous" +199.132998567627 353191359.577737 477.570723549422 "C11H18O3" "O3" "CHO" 11 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.125722115467 199.13287089326 0.644410860156509 0.64 199 198.910644882455 0.0893551175451819 3 0.272727272727273 1.63636363636364 0 15.2404303416231 14 0.9 24 0.8 200.136035000942 63285139.0690291 405.451987824893 0 0 0 0 0 0 "Unambiguous" +201.1118374 257622023.304757 362.701357330802 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.10456094784 201.11213545176 -1.48948009266743 1.49 201 200.887274125709 0.112725874290533 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" +201.11183742187 940241804.8 377.105826890684 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.10456096971 201.11213545176 -1.48937079967438 1.49 201 200.887274147555 0.112725852444953 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" +201.11222133208 466995128.025934 538.228874712773 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.10494487992 201.11213545176 0.429176400672546 0.43 201 200.887657629087 0.112342370912529 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229823306 47427257.8217949 528.087638789803 0 0 0 0 0 0 "Unambiguous" +203.1067260631 113080302.084613 468.430444015414 "C13H14O2" "O2" "CHO" 13 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.09944961094 203.10665614336 0.34596699866528 0.35 203 202.879935278307 0.12006472169324 7 0.153846153846154 1.07692307692308 5 15.5461061300923 15 1 28 0.5 204.109470048704 60712701.9095301 505.8329671 0 0 0 0 0 0 "Unambiguous" +203.127702568166 1501123781.16559 410.433972769598 "C10H18O4" "O4" "CHO" 10 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.120426116006 203.12778551556 -0.410386003955928 0.41 203 202.90088836082 0.0991116391802223 2 0.4 1.8 -2 15.5477314664154 14 0.9 22 0.8 204.130993041859 132060068.706236 406.85833822354 0 0 0 0 0 0 "Unambiguous" +203.142875188634 283381120.368104 576.054018595304 "C14H18O" "O" "CHO" 14 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.135598736474 203.14304164866 -0.823506730237566 0.82 203 202.916044039404 0.0839559605957731 6 0.0714285714285714 1.28571428571429 5 15.5489050151154 15 1 30 0.6 204.146258334786 34565778.96 556.914923039991 0 0 0 0 0 0 "Unambiguous" +203.179013842862 133670425.166155 692.731038156708 "C15H22" "" "CH" 15 22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.171737390702 203.17942715396 -2.04435646321903 2.04 203 202.952142340888 0.0478576591119406 5 0 1.46666666666667 5 15.5517039001385 15 1 32 0.7 204.18266549657 26503706.9011689 772.860711231118 0 0 0 0 0 0 "Unambiguous" +203.179402855537 159983775.379249 751.124879933165 "C15H22" "" "CH" 15 22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.172126403377 203.17942715396 -0.120186810279724 0.12 203 202.952530919188 0.0474690808119647 5 0 1.46666666666667 5 15.5517039001385 15 1 32 0.7 204.18266549657 26503706.9011689 772.860711231118 0 0 0 0 0 0 "Unambiguous" +205.122003913835 402090523.272683 467.921777438993 "C13H16O2" "O2" "CHO" 13 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.114727461675 205.12230620716 -1.48099712728122 1.48 205 204.89296285179 0.107037148210054 6 0.153846153846154 1.23076923076923 4 15.701156135 15 1 28 0.6 206.12620290519 128067750.648849 551.833168531621 0 0 0 0 0 0 "Unambiguous" +207.101395772749 424212845.614886 447.376430508267 "C12H14O3" "O3" "CHO" 12 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.094119320589 207.10157076566 -0.849092208890714 0.85 207 206.870144504071 0.12985549592878 6 0.25 1.16666666666667 3 15.8534072548846 15 0.9 26 0.5 208.104874940592 34550128.6298984 394.859832508461 0 0 0 0 0 0 "Unambiguous" +207.101396575707 428075350.644423 543.862295186498 "C12H14O3" "O3" "CHO" 12 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.094120123547 207.10157076566 -0.845196131173972 0.85 207 206.870145306133 0.129854693867344 6 0.25 1.16666666666667 3 15.8534072548846 15 0.9 26 0.5 208.104874940592 34550128.6298984 394.859832508461 0 0 0 0 0 0 "Unambiguous" +207.137796217721 157577490.658474 591.992123025155 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130519765561 207.13795627096 -0.776465509241761 0.78 207 206.906504303981 0.0934956960188345 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" +207.137795825512 194845389.927952 560.333453166084 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130519373352 207.13795627096 -0.778368232305629 0.78 207 206.90650391221 0.0934960877898732 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" +207.13779459501 190072694.350724 351.988700413394 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.13051814285 207.13795627096 -0.784337765407773 0.78 207 206.906502683082 0.0934973169178761 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" +207.173806140478 163569628.795318 778.8869897 "C14H22O" "O" "CHO" 14 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.166529688318 207.17434177626 -2.59807342545042 2.6 207 206.942474017737 0.0575259822632574 4 0.0714285714285714 1.57142857142857 3 15.8590050249308 15 0.9 30 0.7 208.177811876354 23805516.3337668 664.791621147696 0 0 0 0 0 0 "Unambiguous" +209.059679718072 442782859.150468 622.211489634677 "C14H8O2" "O2" "CHO" 14 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.052403265912 209.05970595196 -0.126092693936248 0.13 209 208.826241812046 0.173758187953609 11 0.142857142857143 0.571428571428571 9 16.0040330384462 16 1 30 0.3 210.062734721034 51251401.68 622.435670766431 0 0 0 0 0 0 "Unambiguous" +209.080771734896 153515160.56074 297.98269196744 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.073495282736 209.08083532416 -0.305609630528703 0.31 209 208.847310277336 0.152689722664036 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" +209.080771735071 250942155.186578 336.558580240817 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.073495282911 209.08083532416 -0.30560878937909 0.31 209 208.847310277511 0.152689722489214 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" +209.080772175221 372738580.21398 383.398655216091 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.073495723061 209.08083532416 -0.303493430465505 0.3 209 208.847310717169 0.152689282830693 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" +209.116883794103 577763223.412515 479.792893436971 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.109607341943 209.11722082946 -1.61950887953223 1.62 209 208.883382013495 0.116617986504963 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120351012317 285260877.643606 471.581814248998 0 0 0 0 0 0 "Unambiguous" +209.117289585659 568698092.464528 504.4511806735 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.110013133499 209.11722082946 0.330383905915415 0.33 209 208.883787351941 0.116212648059445 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120352607852 45462004.6601107 751.348305 0 0 0 0 0 0 "Unambiguous" +209.117288729704 497755825.867009 388.088375702388 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.110012277544 209.11722082946 0.326270914417152 0.33 209 208.883786496941 0.116213503058674 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120352607852 45462004.6601107 751.348305 0 0 0 0 0 0 "Unambiguous" +209.117290780975 126955234.156451 684.65641730963 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.110014328815 209.11722082946 0.336127577653482 0.34 209 208.883788545922 0.116211454078126 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120352607852 45462004.6601107 751.348305 0 0 0 0 0 0 "Unambiguous" +211.096482949109 380888004.127171 533.5328287 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.089206496949 211.09648538796 -0.0116086449140014 0.01 211 210.8607707304 0.139229269600349 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 212.100156161221 116039661.895991 540.7818394 0 0 0 0 0 0 "Unambiguous" +283.117144416716 443461565.382374 584.28664140093 "C14H18O6" "O6" "CHO" 14 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.109867964556 283.11761476016 -1.66723499399436 1.67 283 282.801013284009 0.198986715990827 6 0.428571428571429 1.28571428571429 0 21.7007952544615 20 0.9 30 0.6 284.120866323344 38035541.8573837 605.417727071558 0 0 0 0 0 0 "Unambiguous" +211.132705524301 952897865.671921 546.622372098081 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125429072141 211.13287089326 -0.787001172199345 0.79 211 210.896952859141 0.103047140859417 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" +211.132704705894 259797744.482993 447.97009873079 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125428253734 211.13287089326 -0.790896025094065 0.79 211 210.896952041647 0.103047958352562 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" +211.132704705632 606234675.163047 433.9357231 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125428253472 211.13287089326 -0.790897272063309 0.79 211 210.896952041386 0.103047958614269 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" +211.13270513386 979345518.098293 491.362727779932 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.1254286817 211.13287089326 -0.788859306772271 0.79 211 210.896952469136 0.103047530864444 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" +213.111838165792 256425835.41697 383.59742081807 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104561713632 213.11213545176 -1.4016010103743 1.4 213 212.873875583443 0.12612441655665 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522043461 21835123.1925668 402.435970678154 0 0 0 0 0 0 "Unambiguous" +213.111838606061 369287455.442981 451.465139966507 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104562153901 213.11213545176 -1.39952529058745 1.4 213 212.873876023221 0.12612397677924 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522043461 21835123.1925668 402.435970678154 0 0 0 0 0 0 "Unambiguous" +213.111839432109 102876337.353491 563.203578979673 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104562979949 213.11213545176 -1.39563075320022 1.4 213 212.873876848346 0.126123151653616 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522043461 21835123.1925668 402.435970678154 0 0 0 0 0 0 "Unambiguous" +213.14816441353 402604685.5 551.015286906425 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.14088796137 213.14852095706 -1.68069217322399 1.68 213 212.910161268969 0.0898387310313922 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 214.151803145384 231430979.134983 315.936221089062 0 0 0 0 0 0 "Unambiguous" +215.091435562605 120984570.329674 399.568320184562 "C10H14O5" "O5" "CHO" 10 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.084159110445 215.09140001026 0.166067144682756 0.17 215 214.851262544118 0.148737455881815 4 0.5 1.4 -1 16.4680095044692 15 0.9 22 0.6 216.094353134451 45232626.7770325 262.797829286178 0 0 0 0 0 0 "Unambiguous" +215.091434679221 176597817.432248 281.464388588087 "C10H14O5" "O5" "CHO" 10 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.084158227061 215.09140001026 0.161940805533831 0.16 215 214.851261661721 0.148738338279429 4 0.5 1.4 -1 16.4680095044692 15 0.9 22 0.6 216.094353134451 45232626.7770325 262.797829286178 0 0 0 0 0 0 "Unambiguous" +215.127422324474 364402262.801052 568.9799075 "C11H18O4" "O4" "CHO" 11 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.120145872314 215.12778551556 -1.69620230976174 1.7 215 214.887209122847 0.112790877152634 3 0.363636363636364 1.63636363636364 -1 16.4708083894923 15 0.9 24 0.8 216.131018714028 46289362.5356973 569.2370733 0 0 0 0 0 0 "Unambiguous" +215.127844902766 322536606.009207 459.92078759791 "C11H18O4" "O4" "CHO" 11 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.120568450606 215.12778551556 0.277354046010034 0.28 215 214.887631229285 0.112368770715335 3 0.363636363636364 1.63636363636364 -1 16.4708083894923 15 0.9 24 0.8 216.131018714086 49983568.3243955 536.0999976 0 0 0 0 0 0 "Unambiguous" +217.121904200937 261696479.708267 483.934822327262 "C14H16O2" "O2" "CHO" 14 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.114627748777 217.12230620716 -1.86015276793603 1.86 217 216.879463943029 0.120536056970764 7 0.142857142857143 1.14285714285714 5 16.6242330580769 16 1 30 0.5 218.124808268872 79923095.8091652 604.185658700547 0 0 0 0 0 0 "Unambiguous" +217.143371475381 373320204.361832 494.962712887004 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095023221 217.14343557936 -0.29659080778257 0.3 217 216.900907246923 0.0990927530771728 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" +217.143371876555 100151094.65069 565.044227191178 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095424395 217.14343557936 -0.294734689719547 0.29 217 216.900907647649 0.0990923523511356 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" +217.143371475672 79381704.3684601 490.049602807114 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095023512 217.14343557936 -0.296589461362533 0.3 217 216.900907247213 0.099092752786504 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" +219.122487266959 61018746.2410981 417.709565577367 "C10H18O5" "O5" "CHO" 10 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.115210814799 219.12270013786 -0.975956239628398 0.98 219 218.877813140127 0.122186859872642 2 0.5 1.8 -3 16.7781095142846 15 0.9 22 0.8 220.125713374942 21483942.9119297 417.302069642161 0 0 0 0 0 0 "Unambiguous" +219.122486353046 125448803.785966 295.110526218009 "C10H18O5" "O5" "CHO" 10 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.115209900886 219.12270013786 -0.980146290798909 0.98 219 218.877812227235 0.122187772765159 2 0.5 1.8 -3 16.7781095142846 15 0.9 22 0.8 220.125713374942 21483942.9119297 417.302069642161 0 0 0 0 0 0 "Unambiguous" +219.137723042578 798267028.720002 568.306650824725 "C14H18O2" "O2" "CHO" 14 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.130446590418 219.13795627096 -1.06921516755956 1.07 219 218.893031903343 0.106968096656828 6 0.142857142857143 1.28571428571429 4 16.7792830629846 16 1 30 0.6 220.141054319729 28094604.9967436 629.408585296963 0 0 0 0 0 0 "Unambiguous" +219.137723457462 142930545.803395 629.159432504917 "C14H18O2" "O2" "CHO" 14 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.130447005302 219.13795627096 -1.06731316603501 1.07 219 218.893032317764 0.106967682236103 6 0.142857142857143 1.28571428571429 4 16.7792830629846 16 1 30 0.6 220.141054319729 28094604.9967436 629.408585296963 0 0 0 0 0 0 "Unambiguous" +221.116873599366 599974264.001122 126.124646415335 "C13H16O3" "O3" "CHO" 13 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.109597147206 221.11722082946 -1.57753273145686 1.58 221 220.869972522939 0.130027477061446 6 0.230769230769231 1.23076923076923 3 16.9315341828692 16 0.9 28 0.6 222.120958019435 76037178.1674066 446.472543964953 0 0 0 0 0 0 "Unambiguous" +223.075114838962 369321110.808568 1316.73557732606 "C15H10O2" "O2" "CHO" 15 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.067838386802 223.07535601576 -1.08605009960605 1.09 223 222.826027172872 0.17397282712767 11 0.133333333333333 0.666666666666667 9 17.0821599664308 17 1 32 0.3 224.078179612933 48067598.2398847 1291.30607617515 0 0 0 0 0 0 "Unambiguous" +223.074691790747 1537341883.97865 286.090618560433 "C15H10O2" "O2" "CHO" 15 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.067415338587 223.07535601576 -2.99109624878722 2.99 223 222.825604597037 0.174395402963256 11 0.133333333333333 0.666666666666667 9 17.0821599664308 17 1 32 0.3 224.078179612933 48067598.2398847 1291.30607617515 0 0 0 0 0 0 "Unambiguous" +223.09612279522 217207972.7 430.1608997 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.08884634306 223.09648538796 -1.63264723093578 1.63 223 222.847011671459 0.152988328541312 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" +223.09656948894 336141587.056634 387.715369201086 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.08929303678 223.09648538796 0.378680929818488 0.38 223 222.847457866396 0.152542133603532 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" +223.132794410047 465607637.513339 512.5560509 "C13H18O3" "O3" "CHO" 13 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.125517957887 223.13287089326 -0.344324297730749 0.34 223 222.883642338433 0.116357661567037 5 0.230769230769231 1.38461538461538 2 17.0865841877769 16 0.9 28 0.6 224.136699374646 172473903.621239 477.268029954764 0 0 0 0 0 0 "Unambiguous" +223.169028517018 1086806606.66652 687.057389855945 "C14H22O2" "O2" "CHO" 14 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.161752064858 223.16925639856 -1.02574606062783 1.03 223 222.919835986076 0.0801640139235928 4 0.142857142857143 1.57142857142857 2 17.0893830728 16 0.9 30 0.7 224.17227796171 195363600.938501 653.832443334393 0 0 0 0 0 0 "Unambiguous" +223.1690289 424645731 727.394929582039 "C14H22O2" "O2" "CHO" 14 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.16175244784 223.16925639856 -1.02402217078998 1.02 223 222.919836368631 0.0801636313692313 4 0.142857142857143 1.57142857142857 2 17.0893830728 16 0.9 30 0.7 224.17227796171 195363600.938501 653.832443334393 0 0 0 0 0 0 "Unambiguous" +225.112038668167 575257772.897549 396.874135472753 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104762216007 225.11213545176 -0.431867632071364 0.43 225 224.860676554733 0.139323445267394 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" +225.112039589733 560482322.390251 486.852506484683 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104763137573 225.11213545176 -0.427755419623417 0.43 225 224.86067747527 0.139322524730431 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" +227.091098725041 341265557.988275 398.599979945505 "C11H14O5" "O5" "CHO" 11 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.083822272881 227.09140001026 -1.33262617350545 1.33 227 226.837526775467 0.162473224533016 5 0.454545454545455 1.27272727272727 0 17.3910864275462 16 0.9 24 0.6 228.094590287305 88773603.7629491 397.072750480734 0 0 0 0 0 0 "Unambiguous" +227.0910997 237794143.111135 502.751647219184 "C11H14O5" "O5" "CHO" 11 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.08382324784 227.09140001026 -1.32831378936939 1.33 227 226.837527749337 0.16247225066266 5 0.454545454545455 1.27272727272727 0 17.3910864275462 16 0.9 24 0.6 228.094590287305 88773603.7629491 397.072750480734 0 0 0 0 0 0 "Unambiguous" +227.091557943633 1771354968.59584 390.8966209 "C11H14O5" "O5" "CHO" 11 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.084281491473 227.09140001026 0.698559722905346 0.7 227 226.837985481291 0.162014518708588 5 0.454545454545455 1.27272727272727 0 17.3910864275462 16 0.9 24 0.6 228.094590287305 88773603.7629491 397.072750480734 0 0 0 0 0 0 "Unambiguous" +227.127878381111 756405933.627857 516.764031262497 "C12H18O4" "O4" "CHO" 12 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.120601928951 227.12778551556 0.410690358236463 0.41 227 226.874265363044 0.125734636955542 4 0.333333333333333 1.5 0 17.3938853125692 16 0.9 26 0.7 228.131137648228 233861182.153429 472.31594417426 0 0 0 0 0 0 "Unambiguous" +227.127382267807 1736502024.78627 483.557496771156 "C12H18O4" "O4" "CHO" 12 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.120105815647 227.12778551556 -1.78333435467914 1.78 227 226.873769803705 0.126230196295012 4 0.333333333333333 1.5 0 17.3938853125692 16 0.9 26 0.7 228.131137648228 233861182.153429 472.31594417426 0 0 0 0 0 0 "Unambiguous" +229.143400253673 564408428.366636 468.145920404257 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.136123801513 229.14343557936 -0.154844776091731 0.15 229 228.887536685878 0.112463314122294 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146953774896 66260730.4351939 546.526716087939 0 0 0 0 0 0 "Unambiguous" +229.143401110495 212471690.426383 620.693822928112 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.136124658335 229.14343557936 -0.151089026614534 0.15 229 228.887537541743 0.112462458257028 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146953774896 66260730.4351939 546.526716087939 0 0 0 0 0 0 "Unambiguous" +229.143400253236 1243649593.80114 493.481628040853 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.136123801076 229.14343557936 -0.154846691668556 0.15 229 228.887536685441 0.112463314558823 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146953774896 66260730.4351939 546.526716087939 0 0 0 0 0 0 "Unambiguous" +231.138251377798 237397642.22715 610.106066121074 "C15H18O2" "O2" "CHO" 15 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.130974925638 231.13795627096 1.28234297064746 1.28 231 230.880160341416 0.119839658583658 7 0.133333333333333 1.2 5 17.7023599860615 17 1 32 0.6 232.141187744448 53464066.6976189 633.275741800842 0 0 0 0 0 0 "Unambiguous" +231.159000500937 414523543.237681 527.943566113733 "C12H22O4" "O4" "CHO" 12 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.151724048777 231.15908564316 -0.369939540388151 0.37 231 230.900886295899 0.0991137041009438 2 0.333333333333333 1.83333333333333 -2 17.7039853223846 16 0.9 26 0.8 232.16207296497 22896274.8977383 659.505233202043 0 0 0 0 0 0 "Unambiguous" +231.159000073417 534113303.089122 509.580590707142 "C12H22O4" "O4" "CHO" 12 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.151723621257 231.15908564316 -0.371797098343318 0.37 231 230.900885868856 0.0991141311435513 2 0.333333333333333 1.83333333333333 -2 17.7039853223846 16 0.9 26 0.8 232.16207296497 22896274.8977383 659.505233202043 0 0 0 0 0 0 "Unambiguous" +231.15900139472 174625151.587251 661.136279833744 "C12H22O4" "O4" "CHO" 12 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.15172494256 231.15908564316 -0.366056087673911 0.37 231 230.900887188684 0.0991128113159334 2 0.333333333333333 1.83333333333333 -2 17.7039853223846 16 0.9 26 0.8 232.16207296497 22896274.8977383 659.505233202043 0 0 0 0 0 0 "Unambiguous" +233.117227402223 581830230.564482 586.886487189075 "C14H16O3" "O3" "CHO" 14 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.109950950063 233.11722082946 0.0283174546022451 0.03 233 232.856926623533 0.143073376466901 7 0.214285714285714 1.14285714285714 4 17.8546111059462 17 1 30 0.5 234.120588943507 157361675.35772 582.505616514467 0 0 0 0 0 0 "Unambiguous" +233.1530547 250267509.453295 620.309660231013 "C15H20O2" "O2" "CHO" 15 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.14577824784 233.15360633476 -2.37624291152012 2.38 233 232.892713916229 0.107286083770646 6 0.133333333333333 1.33333333333333 4 17.8574099909692 17 1 32 0.6 234.156164726288 25954922.9825492 558.357451463343 0 0 0 0 0 0 "Unambiguous" +235.132859580415 339219570.310063 591.737792779042 "C14H18O3" "O3" "CHO" 14 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.125583128255 235.13287089326 -0.0483195593267931 0.05 235 234.870308128828 0.1296918711719 6 0.214285714285714 1.28571428571429 3 18.0096611108538 17 0.9 30 0.6 236.136126311307 175257460.728537 565.762183524786 0 0 0 0 0 0 "Unambiguous" +235.132859135384 458672862.594474 546.77651048606 "C14H18O3" "O3" "CHO" 14 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.125582683224 235.13287089326 -0.0502203811336931 0.05 235 234.870307684294 0.129692315705967 6 0.214285714285714 1.28571428571429 3 18.0096611108538 17 0.9 30 0.6 236.136126311307 175257460.728537 565.762183524786 0 0 0 0 0 0 "Unambiguous" +235.132374876127 458300072.15752 479.666804533315 "C14H18O3" "O3" "CHO" 14 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.125098423967 235.13287089326 -2.11859871641958 2.12 235 234.869823965765 0.130176034234751 6 0.214285714285714 1.28571428571429 3 18.0096611108538 17 0.9 30 0.6 236.136126311307 175257460.728537 565.762183524786 0 0 0 0 0 0 "Unambiguous" +235.169150733663 434140757.473997 620.790231041246 "C15H22O2" "O2" "CHO" 15 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.161874281503 235.16925639856 -0.451247229424445 0.45 235 234.90655875905 0.0934412409498009 5 0.133333333333333 1.46666666666667 3 18.0124599958769 17 0.9 32 0.7 236.172650875728 26745220.3721853 627.240820631383 0 0 0 0 0 0 "Unambiguous" +235.169150288447 180099870.762432 565.638485986743 "C15H22O2" "O2" "CHO" 15 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.161873836287 235.16925639856 -0.453148547440606 0.45 235 234.906558314331 0.0934416856686653 5 0.133333333333333 1.46666666666667 3 18.0124599958769 17 0.9 32 0.7 236.172650875728 26745220.3721853 627.240820631383 0 0 0 0 0 0 "Unambiguous" +237.111528356828 182593981.287587 452.47264370071 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104251904668 237.11213545176 -2.57130029260439 2.57 237 236.846767506009 0.153232493991226 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" +237.112019670828 43580873.3257157 602.637547541149 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104743218668 237.11213545176 -0.490379525687117 0.49 237 236.847258271403 0.152741728596823 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" +237.112020584482 192602963.517426 758.025571126129 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104744132322 237.11213545176 -0.48650982606304 0.49 237 236.847259184037 0.152740815963028 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" +237.112018303045 144129486.03793 432.554855691536 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104741850885 237.11213545176 -0.496172648094404 0.5 237 236.847256905147 0.152743094852553 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" +237.148279500834 1334268159.7447 581.354739068333 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141003048674 237.14852095706 -1.02250868290485 1.02 237 236.883477613359 0.116522386640924 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 238.151171996838 325538564.298994 613.042950332841 0 0 0 0 0 0 "Unambiguous" +237.184549014468 443940992.773053 642.9363741 "C15H24O2" "O2" "CHO" 15 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.177272562308 237.18490646236 -1.51347285933283 1.51 237 236.91970662813 0.0802933718698853 4 0.133333333333333 1.6 2 18.1675100007846 17 0.9 32 0.8 238.187671383933 22776951.8277788 677.748399800542 0 0 0 0 0 0 "Unambiguous" +239.127684826415 486102792.19533 469.055430869911 "C13H18O4" "O4" "CHO" 13 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.120408374255 239.12778551556 -0.422849707372138 0.42 239 238.86067271727 0.139327282729681 5 0.307692307692308 1.38461538461538 1 18.3169622356462 17 0.9 28 0.6 240.131188700827 127012279.738338 473.957740538802 0 0 0 0 0 0 "Unambiguous" +239.16391307677 1697609722 565.29760615897 "C14H22O3" "O3" "CHO" 14 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.15663662461 239.16417102086 -1.08308587854225 1.08 239 238.896860514837 0.103139485162671 4 0.214285714285714 1.57142857142857 1 18.3197611206692 17 0.9 30 0.7 240.167145765471 97915079.6515889 639.028499519372 0 0 0 0 0 0 "Unambiguous" +241.085758897611 192739440.76694 622.229932418977 "C15H12O3" "O3" "CHO" 15 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.078482445451 241.08592070186 -0.673963977819916 0.67 241 240.816560385466 0.183439614534194 10 0.2 0.8 7 18.4675880192077 18 1 32 0.4 242.088989326869 22392646.5566887 622.4309398 0 0 0 0 0 0 "Unambiguous" +241.106353265099 125473026.312602 393.659221 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099076812939 241.10705007406 -2.90217259582655 2.9 241 240.837131757099 0.162868242900913 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 242.109712383568 21010878.264275 400.8752484 0 0 0 0 0 0 "Unambiguous" +241.106856632069 288852437.892943 479.763302935677 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099580179909 241.10705007406 -0.805674007661804 0.81 241 240.837634562005 0.162365437994964 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 242.110218893785 26982474.5547175 479.483934638972 0 0 0 0 0 0 "Unambiguous" +241.106857077716 46209228.0793205 547.1750282 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099580625556 241.10705007406 -0.803817913779303 0.8 241 240.837635007154 0.162364992845568 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 242.110218893785 26982474.5547175 479.483934638972 0 0 0 0 0 0 "Unambiguous" +241.106855645591 105230987.396154 364.937787508294 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099579193431 241.10705007406 -0.809782631249672 0.81 241 240.837633576629 0.162366423371452 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 242.110218893785 26982474.5547175 479.483934638972 0 0 0 0 0 0 "Unambiguous" +241.143534662207 738506528.060686 514.924449997774 "C13H20O4" "O4" "CHO" 13 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.136258210047 241.14343557936 0.41261093899451 0.41 241 240.874271637127 0.125728362873076 4 0.307692307692308 1.53846153846154 0 18.4720122405538 17 0.9 28 0.7 242.1471261 78122059.6453359 507.444820926998 0 0 0 0 0 0 "Unambiguous" +241.179719830955 179647321.21814 688.998404324037 "C14H24O3" "O3" "CHO" 14 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.172443378795 241.17982108466 -0.421587520919985 0.42 241 240.910416401192 0.0895835988077636 3 0.214285714285714 1.71428571428571 0 18.4748111255769 17 0.9 30 0.8 242.182525450987 35668668.1399808 597.505418200907 0 0 0 0 0 0 "Unambiguous" +241.179216290616 97130852.6769282 568.54751057257 "C14H24O3" "O3" "CHO" 14 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.171939838456 241.17982108466 -2.51817112524035 2.52 241 240.909913423111 0.0900865768891208 3 0.214285714285714 1.71428571428571 0 18.4748111255769 17 0.9 30 0.8 242.182525450987 35668668.1399808 597.505418200907 0 0 0 0 0 0 "Unambiguous" +241.179719354861 333370051.738289 605.63648494503 "C14H24O3" "O3" "CHO" 14 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.172442902701 241.17982108466 -0.423569822514322 0.42 241 240.91041592563 0.0895840743701797 3 0.214285714285714 1.71428571428571 0 18.4748111255769 17 0.9 30 0.8 242.182525450987 35668668.1399808 597.505418200907 0 0 0 0 0 0 "Unambiguous" +243.122934131316 602922688.46571 475.889808427478 "C12H18O5" "O5" "CHO" 12 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.115657679156 243.12270013786 0.966453216054428 0.97 243 242.851460891106 0.148539108894454 4 0.416666666666667 1.5 -1 18.6242633604385 17 0.9 26 0.7 244.126123958602 48455261.3988415 482.918964889935 0 0 0 0 0 0 "Unambiguous" +243.122424442083 623185233.877111 396.627739439865 "C12H18O5" "O5" "CHO" 12 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.115147989923 243.12270013786 -1.13869693512476 1.14 243 242.850951770996 0.149048229003881 4 0.416666666666667 1.5 -1 18.6242633604385 17 0.9 26 0.7 244.126123958602 48455261.3988415 482.918964889935 0 0 0 0 0 0 "Unambiguous" +243.159055063238 797269832.160347 557.775717628501 "C13H22O4" "O4" "CHO" 13 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.151778611078 243.15908564316 -0.126284110738758 0.13 243 242.887541490072 0.112458509927706 3 0.307692307692308 1.69230769230769 -1 18.6270622454615 17 0.9 28 0.8 244.1624692 52813814.2842618 518.711172401802 0 0 0 0 0 0 "Unambiguous" +245.09536624038 1410775456.60631 204.316379629953 "C18H12O" "O" "CHO" 18 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.08808978822 245.09609145726 -2.971127680292 2.97 245 244.821690564856 0.178309435144286 13 0.0555555555555556 0.666666666666667 12 18.7760626927 19 1 38 0.3 246.098449873408 121610947.245621 203.820696481707 0 0 0 0 0 0 "Unambiguous" +245.138110912594 914142654.075268 521.291013218973 "C12H20O5" "O5" "CHO" 12 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.130834460434 245.13835020166 -0.980167321062769 0.98 245 244.864387507987 0.135612492013166 3 0.416666666666667 1.66666666666667 -2 18.7793133653462 17 0.9 26 0.8 246.141375042592 156320728.590597 520.832783106275 0 0 0 0 0 0 "Unambiguous" +245.138110912711 1016810606.80787 471.352321947686 "C12H20O5" "O5" "CHO" 12 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.130834460551 245.13835020166 -0.980166841761199 0.98 245 244.864387508104 0.135612491896296 3 0.416666666666667 1.66666666666667 -2 18.7793133653462 17 0.9 26 0.8 246.141375042592 156320728.590597 520.832783106275 0 0 0 0 0 0 "Unambiguous" +247.153417281641 397045300.3 429.661411875162 "C12H22O5" "O5" "CHO" 12 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.146140829481 247.15400026546 -2.36844590392783 2.37 247 246.877443567938 0.122556432061742 2 0.416666666666667 1.83333333333333 -3 18.9343633702538 17 0.9 26 0.8 248.157026298454 182769477.81301 510.729883636566 0 0 0 0 0 0 "Unambiguous" +249.075478055657 210665589.403899 368.116542908621 "C13H12O5" "O5" "CHO" 13 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.068201603497 249.07574994646 -1.09603246713156 1.1 249 248.797358151723 0.202641848276926 8 0.384615384615385 0.923076923076923 3 19.0821902687923 18 0.9 28 0.4 250.078091776384 66706214.9403782 376.512218872566 0 0 0 0 0 0 "Unambiguous" +249.111880458264 88093197.6472772 548.24221 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104604006104 249.11213545176 -1.02776607877711 1.03 249 248.833719907082 0.166280092917845 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 250.11524500073 26505352.3916529 555.489579546749 0 0 0 0 0 0 "Unambiguous" +249.111879997877 66495186.8570061 508.436744094976 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104603545717 249.11213545176 -1.02962169725591 1.03 249 248.833719447209 0.166280552790795 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 250.11524500073 26505352.3916529 555.489579546749 0 0 0 0 0 0 "Unambiguous" +249.184706718958 237386249.1 633.945345149303 "C16H24O2" "O2" "CHO" 16 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.177430266798 249.18490646236 -0.804841124263239 0.8 249 248.906464849323 0.0935351506771269 5 0.125 1.5 3 19.0905869238615 18 0.9 34 0.7 250.187982175617 28692749.1713585 777.331353944728 0 0 0 0 0 0 "Unambiguous" +249.184708192318 135382521.650545 777.4562529 "C16H24O2" "O2" "CHO" 16 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.177431740158 249.18490646236 -0.798904399225861 0.8 249 248.906466321038 0.0935336789623307 5 0.125 1.5 3 19.0905869238615 18 0.9 34 0.7 250.187982175617 28692749.1713585 777.331353944728 0 0 0 0 0 0 "Unambiguous" +251.07022698547 181921523.042685 1029.92641411403 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.06295053331 251.07027063806 -0.174566403897916 0.17 251 250.789879727061 0.210120272939207 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +251.07022746611 148109951.382371 1112.40566460904 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.06295101395 251.07027063806 -0.172644327503547 0.17 251 250.789880207164 0.210119792835883 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +251.07022978286 453647203.406834 1319.18346466905 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.0629533307 251.07027063806 -0.163379658874828 0.16 251 250.789882521327 0.210117478672771 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +251.070224539155 208192177.830468 747.568686924345 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.062948086995 251.07027063806 -0.184349202348827 0.18 251 250.789877283477 0.210122716522619 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +251.070226500788 466460348.57987 961.6852066 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.062950048628 251.07027063806 -0.176504644092421 0.18 251 250.78987924292 0.210120757079977 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +251.127888348775 337907035.7 589.923095102017 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.120611896615 251.12778551556 0.411134509188024 0.41 251 250.847476705172 0.152523294827574 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" +251.1273553 694959353.842077 751.243763024094 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.12007884784 251.12778551556 -1.72003608014639 1.72 251 250.846944251604 0.153055748395559 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" +251.127353385822 1189442731.60091 514.785961885836 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.120076933662 251.12778551556 -1.72768912949784 1.73 251 250.846942339564 0.153057660436161 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" +251.16367185425 262903263.219349 642.653919033568 "C15H22O3" "O3" "CHO" 15 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.15639540209 251.16417102086 -1.99541814315857 2 251 250.883220254466 0.116779745534473 5 0.2 1.46666666666667 2 19.2428380437462 18 0.9 32 0.7 252.167111845647 41433447.419306 661.194772141805 0 0 0 0 0 0 "Unambiguous" +251.163671854453 206524534.932101 592.574650663625 "C15H22O3" "O3" "CHO" 15 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.156395402293 251.16417102086 -1.99541733159957 2 251 250.883220254668 0.116779745331684 5 0.2 1.46666666666667 2 19.2428380437462 18 0.9 32 0.7 252.167111845647 41433447.419306 661.194772141805 0 0 0 0 0 0 "Unambiguous" +251.163670915028 72291753.477008 502.956211137623 "C15H22O3" "O3" "CHO" 15 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.156394462868 251.16417102086 -1.99917268985727 2 251 250.883219316292 0.116780683707731 5 0.2 1.46666666666667 2 19.2428380437462 18 0.9 32 0.7 252.167111845647 41433447.419306 661.194772141805 0 0 0 0 0 0 "Unambiguous" +251.19999822998 146421304.558501 747.802491605002 "C16H26O2" "O2" "CHO" 16 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.19272177782 251.20055652616 -2.23146451277992 2.23 251 250.91950606784 0.0804939321601239 4 0.125 1.625 2 19.2456369287692 18 0.9 34 0.8 252.203655640725 28160814.9018621 788.9232098 0 0 0 0 0 0 "Unambiguous" +253.143063541297 2183864072.10901 496.369103079302 "C14H20O4" "O4" "CHO" 14 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.135787089137 253.14343557936 -1.47554643987983 1.48 253 252.860401735072 0.139598264928281 5 0.285714285714286 1.42857142857143 1 19.3950891636308 18 0.9 30 0.7 254.1464384 60406195.8433182 517.311734490556 0 0 0 0 0 0 "Unambiguous" +255.122431539037 124204291.228446 453.641886443482 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115155086877 255.12270013786 -1.05699647420952 1.06 255 254.837559552823 0.162440447177431 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 256.125510025586 42704950.0924749 600.4400424 0 0 0 0 0 0 "Unambiguous" +255.122433010351 119691191.613593 602.622895615051 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115156558191 255.12270013786 -1.05120651831547 1.05 255 254.837561022494 0.162438977506298 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 256.125510025586 42704950.0924749 600.4400424 0 0 0 0 0 0 "Unambiguous" +255.159072759181 817828095.727246 473.960462554379 "C14H22O4" "O4" "CHO" 14 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.151796307021 255.15908564316 -0.0506940309382159 0.05 255 254.874159859053 0.12584014094719 4 0.285714285714286 1.57142857142857 0 19.5501391685385 18 0.9 30 0.7 256.1623665573 338466688.01618 574.516150917581 0 0 0 0 0 0 "Unambiguous" +255.158526297006 1328869635.95711 570.612438389129 "C14H22O4" "O4" "CHO" 14 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.151249844846 255.15908564316 -2.20083967459278 2.2 255 254.873614007062 0.126385992937628 4 0.285714285714286 1.57142857142857 0 19.5501391685385 18 0.9 30 0.7 256.1623665573 338466688.01618 574.516150917581 0 0 0 0 0 0 "Unambiguous" +255.210493884542 186530513.058582 719.882412460988 "C19H26" "" "CH" 19 26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.203217432382 255.21072728156 -0.918151313602441 0.92 255 254.925523567126 0.0744764328741212 7 0 1.36842105263158 7 19.5541116022615 19 1 40 0.7 256.213540474607 45040857.7883206 700.1396609 0 0 0 0 0 0 "Unambiguous" +257.13838611496 378678867.681592 446.653165114846 "C13H20O5" "O5" "CHO" 13 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.1311096628 257.13835020166 0.140214517648256 0.14 257 256.851263095856 0.148736904143618 4 0.384615384615385 1.53846153846154 -1 19.7023902884231 18 0.9 28 0.7 258.141726302479 58295356.8293471 490.087599855741 0 0 0 0 0 0 "Unambiguous" +257.174356613731 999760049.481967 589.3280974 "C14H24O4" "O4" "CHO" 14 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.167080161571 257.17473570696 -1.47986708040437 1.48 257 256.887193429647 0.112806570352859 3 0.285714285714286 1.71428571428571 -1 19.7051891734462 18 0.9 30 0.8 258.177350348509 124689398.776335 606.3126606 0 0 0 0 0 0 "Unambiguous" +259.133011296349 219456747.855356 640.240861487264 "C16H18O3" "O3" "CHO" 16 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.125734844189 259.13287089326 0.543932936974891 0.54 259 258.843661060949 0.156338939051238 8 0.1875 1.125 5 19.8558149570077 19 1 34 0.5 260.136209281779 24355079.0242947 635.055315585797 0 0 0 0 0 0 "Unambiguous" +259.133011295942 153439582.197217 632.90644654829 "C16H18O3" "O3" "CHO" 16 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.125734843782 259.13287089326 0.543931360229132 0.54 259 258.843661060542 0.156338939457783 8 0.1875 1.125 5 19.8558149570077 19 1 34 0.5 260.136209281779 24355079.0242947 635.055315585797 0 0 0 0 0 0 "Unambiguous" +259.153722759835 133248631.117119 470.910302282452 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.146446307675 259.15400026546 -1.07499300883249 1.07 259 258.86434939783 0.135650602170472 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 260.157041618846 61714801.5453351 583.6931445 0 0 0 0 0 0 "Unambiguous" +259.153722759661 106525627.727393 517.057639096955 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.146446307501 259.15400026546 -1.07499368286033 1.07 259 258.864349397656 0.135650602344242 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 260.157041618846 61714801.5453351 583.6931445 0 0 0 0 0 0 "Unambiguous" +259.190116960424 75906534.0897517 658.793956061143 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.182840508264 259.19038577076 -1.04116267153227 1.04 259 258.900702960329 0.0992970396709438 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" +259.190116448349 83873500.2786707 594.686245220799 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.182839996189 259.19038577076 -1.04314605490505 1.04 259 258.900702448826 0.0992975511741747 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" 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475.593352318962 0 0 0 0 0 0 "Unambiguous" +265.179232828615 537810415.31078 629.192199099543 "C16H24O3" "O3" "CHO" 16 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.171956376455 265.17982108466 -2.22679217372873 2.23 265 264.883131328237 0.116868671762631 5 0.1875 1.5 2 20.3209649717308 19 0.9 34 0.7 266.182811998121 30829305.143206 669.158449432305 0 0 0 0 0 0 "Unambiguous" +267.158694267095 523083598.396514 588.2485865 "C15H22O4" "O4" "CHO" 15 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.151417814935 267.15908564316 -1.47050152211797 1.47 267 266.860382482391 0.139617517608599 5 0.266666666666667 1.46666666666667 1 20.4732160916154 19 0.9 32 0.7 268.161756295549 53844898.4838739 626.107028198667 0 0 0 0 0 0 "Unambiguous" +269.086936878584 324530391.139796 199.1424621 "C9H16O9" "O9" "CHO" 9 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.079660426424 269.08670856326 0.85166970019141 0.85 269 268.786472000954 0.213527999045652 2 1 1.77777777777778 -7 20.6214947777769 18 0.9 20 0.8 270.090188513168 38407228.1044401 299.754199411796 0 0 0 0 0 0 "Unambiguous" +329.158936457388 223715200.823306 485.11576752168 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.151660005228 329.15947957386 -1.65507763081059 1.66 329 328.79139464837 0.208605351629672 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 330.162122712379 31303922.8711345 484.721405945715 0 0 0 0 0 0 "Unambiguous" +329.158937066272 322977225.058433 527.258315334086 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.151660614112 329.15947957386 -1.65322213195703 1.65 329 328.791395256574 0.208604743425553 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 330.162122712379 31303922.8711345 484.721405945715 0 0 0 0 0 0 "Unambiguous" +271.154134222943 356791562.179996 597.088481363817 "C14H22O5" "O5" "CHO" 14 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.146857770783 271.15400026546 0.495869113957748 0.5 271 270.851361094291 0.148638905708822 4 0.357142857142857 1.57142857142857 -1 20.7805172164077 19 0.9 30 0.7 272.156906834398 45282898.33627 591.10561108443 0 0 0 0 0 0 "Unambiguous" +273.169493302542 606773041.681659 629.9157658476 "C14H24O5" "O5" "CHO" 14 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.162216850382 273.16965032926 -0.576960019716186 0.58 273 272.864469805937 0.13553019406254 3 0.357142857142857 1.71428571428571 -2 20.9355672213154 19 0.9 30 0.8 274.172510978677 145163072.320126 628.894614458598 0 0 0 0 0 0 "Unambiguous" +273.16949228118 1004599315.0008 507.71701928505 "C14H24O5" "O5" "CHO" 14 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.16221582902 273.16965032926 -0.580712791083919 0.58 273 272.864468785716 0.135531214284072 3 0.357142857142857 1.71428571428571 -2 20.9355672213154 19 0.9 30 0.8 274.172510978677 145163072.320126 628.894614458598 0 0 0 0 0 0 "Unambiguous" +277.143094912085 552925389.244434 630.265563218587 "C16H20O4" "O4" "CHO" 16 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.135818459925 277.14343557936 -1.23369462497646 1.23 277 276.833634456425 0.166365543575239 7 0.25 1.25 3 21.2412430097846 20 0.9 34 0.6 278.146309979218 131280664.687718 615.9269085 0 0 0 0 0 0 "Unambiguous" +277.215548404996 297486282.935162 645.754814446076 "C18H28O2" "O2" "CHO" 18 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.208271952836 277.21620658996 -2.38292995111276 2.38 277 276.906007047118 0.0939929528816492 5 0.111111111111111 1.55555555555556 3 21.2468407798308 20 0.9 38 0.7 278.21853290475 41699693.6421924 647.659472722709 0 0 0 0 0 0 "Unambiguous" +279.101165261479 1102947522.07969 747.999483421434 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093888809319 279.10157076566 -1.458155670672 1.46 279 278.789518406974 0.210481593025918 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Unambiguous" +279.15873855666 1828764120.85803 794.3927224 "C16H22O4" "O4" "CHO" 16 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.1514621045 279.15908564316 -1.24783273596773 1.25 279 278.847027415299 0.152972584700649 6 0.25 1.375 2 21.3962930146923 20 0.9 34 0.6 280.162229620757 312356357.976981 794.089549310948 0 0 0 0 0 0 "Unambiguous" +281.174303000536 1021915151.32597 570.721836362571 "C16H24O4" "O4" "CHO" 16 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.167026548376 281.17473570696 -1.54445878000841 1.54 281 280.860341261911 0.13965873808894 5 0.25 1.5 1 21.5513430196 20 0.9 34 0.7 282.17787806086 223128778.501971 599.0696869 0 0 0 0 0 0 "Unambiguous" +345.168875680022 253218593.658228 535.593197259558 "C20H24O5" "O5" "CHO" 20 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.161599227862 345.16965032926 -2.25082995817802 2.25 345 344.783457029842 0.216542970157832 9 0.25 1.2 4 26.4740287597769 25 0.9 42 0.6 346.171854414539 103371799.816372 538.3581651 0 0 0 0 0 0 "Unambiguous" +283.153586624869 680197604.80574 751.223921120357 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146310172709 283.15400026546 -1.46604997521051 1.47 283 282.837414800467 0.162585199532998 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" +283.153584474955 189808808.798568 506.554097834618 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146308022795 283.15400026546 -1.47366984152423 1.47 283 282.837412652954 0.162587347046383 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" +283.190033711306 876673353.068413 699.388467292092 "C16H26O4" "O4" "CHO" 16 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.182757259146 283.19038577076 -1.24762922225731 1.25 283 282.873821189762 0.126178810238287 4 0.25 1.625 0 21.7063930245077 20 0.9 34 0.8 284.194143062649 78268571.99 704.388511639144 0 0 0 0 0 0 "Unambiguous" +289.164351106514 222845610.775322 498.297903748588 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157074654354 289.16456495156 -0.742112773950451 0.74 289 288.841467608794 0.158532391205824 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 290.167264695599 125223514.078868 463.959690871339 0 0 0 0 0 0 "Unambiguous" +289.165009761513 209136036.28307 404.200863400491 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157733309353 289.16456495156 1.54363357824334 1.54 289 288.842125528333 0.157874471666901 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 290.167264695599 125223514.078868 463.959690871339 0 0 0 0 0 0 "Unambiguous" +295.15341959202 335808248.769402 537.802766822084 "C16H22O5" "O5" "CHO" 16 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.14614313986 295.15400026546 -1.97409843225638 1.97 295 294.823848646925 0.176151353074602 6 0.3125 1.375 1 22.6266710625615 21 0.9 34 0.6 296.157585017598 97376930.4999234 574.679770329864 0 0 0 0 0 0 "Unambiguous" +295.190166881924 478983116.253719 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0 0 "Unambiguous" +297.168944816423 302339733.444314 462.047247632763 "C16H24O5" "O5" "CHO" 16 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.161668364263 297.16965032926 -2.38218821795436 2.38 297 296.837123317857 0.162876682143064 5 0.3125 1.5 0 22.7817210674692 21 0.9 34 0.7 298.172367542025 21767332.1967295 452.959778318647 0 0 0 0 0 0 "Unambiguous" +297.169632842375 344728896.56242 507.747700425146 "C16H24O5" "O5" "CHO" 16 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.162356390215 297.16965032926 -0.0590449279189741 0.06 297 296.837810575553 0.162189424446979 5 0.3125 1.5 0 22.7817210674692 21 0.9 34 0.7 298.173059606237 26557787.2221464 564.913669163299 0 0 0 0 0 0 "Unambiguous" +299.185048812065 986834838.8 585.7828113 "C16H26O5" "O5" "CHO" 16 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.177772359905 299.18530039306 -0.843728199432861 0.84 299 298.850976113766 0.149023886233579 4 0.3125 1.625 -1 22.9367710723769 21 0.9 34 0.8 300.188240903728 121551231.672558 630.71547481535 0 0 0 0 0 0 "Unambiguous" +299.236443896427 105469063.210804 627.602327844513 "C21H30O" "O" "CHO" 21 30 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.229167444267 299.23694203146 -1.67030957193599 1.67 299 298.902313809918 0.0976861900819586 7 0.0476190476190476 1.42857142857143 6 22.9407435061 22 1 44 0.7 300.2405905 43006641.2657366 523.214419293481 0 0 0 0 0 0 "Unambiguous" +305.101113570524 215699425.936913 321.772564189047 "C16H16O6" "O6" "CHO" 16 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.093837118364 305.10196469636 -2.7988920921861 2.8 305 304.760434941464 0.239565058535618 9 0.375 1 3 23.3918990957077 22 0.9 34 0.5 306.104763072988 26773096.3134239 315.770633407261 0 0 0 0 0 0 "Unambiguous" +307.065713647848 119153660.60208 273.9645955 "C11H14O10" "O10" "CHO" 11 14 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.058437195688 307.06597312176 -0.847792056787284 0.85 307 306.722841328791 0.277158671208838 5 0.909090909090909 1.27272727272727 -5 23.5429766668923 21 0.9 24 0.6 308.068198613357 35161195.9139035 270.6148091 0 0 0 0 0 0 "Unambiguous" +307.189946735382 165887513.645381 560.486995623298 "C18H26O4" "O4" "CHO" 18 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.182670283222 307.19038577076 -1.43390015360831 1.43 307 306.84693569655 0.153064303450208 6 0.222222222222222 1.44444444444444 2 23.5525468706615 22 0.9 38 0.7 308.1930418 23624912.8909964 663.59557732405 0 0 0 0 0 0 "Unambiguous" +307.189947923199 62425641.260717 649.125723266292 "C18H26O4" "O4" "CHO" 18 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.182671471039 307.19038577076 -1.43002070915603 1.43 307 306.84693688304 0.153063116959572 6 0.222222222222222 1.44444444444444 2 23.5525468706615 22 0.9 38 0.7 308.1930418 23624912.8909964 663.59557732405 0 0 0 0 0 0 "Unambiguous" +307.18994792349 126520428.261314 681.339850940165 "C18H26O4" "O4" "CHO" 18 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.18267147133 307.19038577076 -1.43001975861654 1.43 307 306.846936883331 0.153063116668875 6 0.222222222222222 1.44444444444444 2 23.5525468706615 22 0.9 38 0.7 308.1930418 23624912.8909964 663.59557732405 0 0 0 0 0 0 "Unambiguous" +311.148738276314 793857986.528285 526.833703779982 "C16H22O6" "O6" "CHO" 16 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.141461824154 311.14891488776 -0.569454483534121 0.57 311 310.801306815481 0.198693184519016 6 0.375 1.375 0 23.8570491104308 22 0.9 34 0.6 312.151318496194 91355885.6096788 535.944591270897 0 0 0 0 0 0 "Unambiguous" +313.085141186934 838697638.188749 273.100132754741 "C21H12O3" "O3" "CHO" 21 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.077864734774 313.08592070186 -2.49782190296926 2.5 313 312.735547521312 0.264452478688099 16 0.142857142857143 0.571428571428571 13 24.0060495576692 24 1 44 0.3 314.088139045657 65778910.2883536 275.09417108656 0 0 0 0 0 0 "Unambiguous" +313.16395787681 211883318.494392 565.043020126727 "C16H24O6" "O6" "CHO" 16 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.15668142465 313.16456495156 -1.94477576849202 1.94 313 312.814276203768 0.185723796232082 5 0.375 1.5 -1 24.0120991153385 22 0.9 34 0.7 314.167333585158 20060830.4827861 422.843077379943 0 0 0 0 0 0 "Unambiguous" +313.165444630826 479028587.07876 495.809747120287 "C16H24O6" "O6" "CHO" 16 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.158168178666 313.16456495156 2.81805621534438 2.82 313 312.815761297661 0.18423870233886 5 0.375 1.5 -1 24.0120991153385 22 0.9 34 0.7 314.167334802607 50274174.1203094 570.251233892238 0 0 0 0 0 0 "Unambiguous" +319.189936569937 516729426.55568 709.0390509 "C19H26O4" "O4" "CHO" 19 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.182660117777 319.19038577076 -1.41177027938645 1.41 319 318.833526235253 0.166473764747423 7 0.210526315789474 1.36842105263158 3 24.4756237937385 23 0.9 40 0.7 320.193218960245 73388817.39 709.084151614742 0 0 0 0 0 0 "Unambiguous" +319.22590551222 57599487.548813 724.646640717265 "C20H30O3" "O3" "CHO" 20 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.21862906006 319.22677127606 -2.72065731213841 2.72 319 318.869455014293 0.130544985706706 6 0.15 1.5 3 24.4784226787615 23 0.9 42 0.7 320.229357627958 21463113.54 753.339367832735 0 0 0 0 0 0 "Unambiguous" +323.184827444901 115221078.370168 594.818481570715 "C18H26O5" "O5" "CHO" 18 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.177550992741 323.18530039306 -1.46797366101877 1.47 323 322.823956379377 0.176043620623147 6 0.277777777777778 1.44444444444444 1 24.7829249185308 23 0.9 38 0.7 324.188220066161 31800693.2612331 673.8895271 0 0 0 0 0 0 "Unambiguous" +323.184828083672 105704648.815774 657.767367212784 "C18H26O5" "O5" "CHO" 18 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.177551631512 323.18530039306 -1.46599099035826 1.47 323 322.823957017435 0.17604298256532 6 0.277777777777778 1.44444444444444 1 24.7829249185308 23 0.9 38 0.7 324.188220066161 31800693.2612331 673.8895271 0 0 0 0 0 0 "Unambiguous" +325.14357534904 2336092320.31721 769.478021776706 "C20H20O4" "O4" "CHO" 20 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.13629889688 325.14343557936 0.43120650318936 0.43 325 324.780517128108 0.219482871892467 11 0.2 1 7 24.9335507020923 24 1 42 0.5 326.146630341604 936927223.005047 1302.46007875849 0 0 0 0 0 0 "Unambiguous" +327.049528845056 804424221.749186 269.479582266584 "C17H10O7" "O7" "CHO" 17 10 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.042252392896 327.04992912726 -1.22770040097608 1.23 327 326.684342419423 0.315657580577181 13 0.411764705882353 0.588235294117647 6 25.0802040519308 24 1 36 0.3 328.052647608813 72823647.2361377 269.78469340572 0 0 0 0 0 0 "Unambiguous" +327.14320523704 79308064.1896676 578.7216359 "C16H22O7" "O7" "CHO" 16 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.13592878488 327.14382951006 -1.9141497913551 1.91 327 326.777914211511 0.222085788489323 6 0.4375 1.375 -1 25.0874271583 23 0.9 34 0.6 328.147553009049 36812345.5336192 579.058694471667 0 0 0 0 0 0 "Unambiguous" +351.1796217 376162235.47708 371.500322958699 "C19H26O6" "O6" "CHO" 19 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 350.17234524784 351.18021501536 -1.69435241830048 1.69 351 350.787491397117 0.212508602883247 7 0.315789473684211 1.36842105263158 1 26.9363798894769 25 0.9 40 0.7 352.1823219733 20888182.6851777 381.159490849193 0 0 0 0 0 0 "Unambiguous" +377.144777660683 374285549.318185 353.076233078528 "C16H24O10" "O10" "CHO" 16 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.137501208523 377.14422344076 1.47345032394492 1.47 377 376.723654432692 0.276345567307828 5 0.625 1.5 -5 28.9336113068154 26 0.9 34 0.7 378.1482868653 36667644.878644 352.986738474531 0 0 0 0 0 0 "Unambiguous" +329.15893578973 95078086.23782 434.437210016758 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.15165933757 329.15947957386 -1.65711223615308 1.66 329 328.791393981458 0.208606018542184 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 330.162122712379 31303922.8711345 484.721405945715 0 0 0 0 0 0 "Unambiguous" +333.205883587945 161990764.597573 599.117637351548 "C20H28O4" "O4" "CHO" 20 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.198607135785 333.20603583456 -0.458299980030042 0.46 333 332.833822921608 0.166177078392423 7 0.2 1.4 3 25.5537507217231 24 0.9 42 0.7 334.208784692161 22199332.2382048 672.6407392 0 0 0 0 0 0 "Unambiguous" +333.2050668 105983357.391312 570.2353051 "C20H28O4" "O4" "CHO" 20 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.19779034784 333.20603583456 -2.91704095619051 2.92 333 332.833007045695 0.166992954304646 7 0.2 1.4 3 25.5537507217231 24 0.9 42 0.7 334.208784692161 22199332.2382048 672.6407392 0 0 0 0 0 0 "Unambiguous" +337.148417267114 189334426.6146 385.823145937461 "C14H24O9" "O9" "CHO" 14 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.141140814954 337.14930881846 -2.65231248944874 2.65 337 336.771954332449 0.228045667550532 3 0.642857142857143 1.71428571428571 -6 25.8570794127923 23 0.9 30 0.8 338.153328799631 81101957.1826653 358.253958775134 0 0 0 0 0 0 "Unambiguous" +337.201587806962 448041787.24181 282.461297081305 "C19H28O5" "O5" "CHO" 19 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.194311354802 337.20095045686 1.89577896021592 1.9 337 336.825065501598 0.174934498402308 6 0.263157894736842 1.47368421052632 1 25.8610518465154 24 0.9 40 0.7 338.205067350213 211129847.349999 197.987968336168 0 0 0 0 0 0 "Unambiguous" +339.070550358991 170571286.296424 245.864983328484 "C15H14O9" "O9" "CHO" 15 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.063273906831 339.07105849946 -1.50309278824662 1.5 339 338.691941153345 0.308058846655456 9 0.6 0.933333333333333 0 26.0049063113308 24 0.9 32 0.4 340.073726061178 54933131.2879877 247.718272136925 0 0 0 0 0 0 "Unambiguous" +339.179496236797 297776712.317973 618.00356169278 "C18H26O6" "O6" "CHO" 18 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.172219784637 339.18021501536 -2.12548080813917 2.13 339 338.80076538121 0.199234618789887 6 0.333333333333333 1.44444444444444 0 26.0133029664 24 0.9 38 0.7 340.184247344858 159723249.007527 434.002591404934 0 0 0 0 0 0 "Unambiguous" +341.064956918603 705019409.013454 304.185141127106 "C18H12O7" "O7" "CHO" 18 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.057680466443 341.06557919106 -1.82990266873085 1.83 341 340.684120740775 0.315879259225085 13 0.388888888888889 0.666666666666667 6 26.1583309799154 25 1 38 0.3 342.067916816135 30758720.190261 357.162429210341 0 0 0 0 0 0 "Unambiguous" +409.186591363892 402082496.7 248.928266399431 "C21H28O8" "O8" "CHO" 21 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 408.179314911732 409.18569432376 2.19766190790026 2.2 409 408.729689960472 0.270310039528169 8 0.380952380952381 1.33333333333333 0 31.3983398362769 29 0.9 44 0.6 410.188066998036 23215576.8426822 248.898496896039 0 0 0 0 0 0 "Unambiguous" +347.169662029247 2866614638.10936 525.301262496472 "C16H26O8" "O8" "CHO" 16 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.162385577087 347.17004425996 -1.10419481990682 1.1 347 346.782009283155 0.217990716844554 4 0.5 1.625 -4 26.6279052159846 24 0.9 34 0.8 348.172663078878 256308830.274844 530.22151141256 0 0 0 0 0 0 "Unambiguous" +349.200154850958 127931944.147732 488.227771965414 "C20H28O5" "O5" "CHO" 20 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.192878398798 349.20095045686 -2.28495742261466 2.28 349 348.810234838442 0.189765161557887 7 0.25 1.4 2 26.7841287695923 25 0.9 42 0.7 350.203181467142 42627789.3248658 673.4855874 0 0 0 0 0 0 "Unambiguous" +419.226331342109 128542058.343768 663.477503280002 "C20H34O9" "O9" "CHO" 20 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.219054889949 419.22755913746 -2.93577094737648 2.94 419 418.758219475338 0.241780524661635 4 0.45 1.7 -5 32.1707909757923 29 0.9 42 0.8 420.229075949963 26938940.3440825 664.1568398 0 0 0 0 0 0 "Unambiguous" +387.200331561661 853549588.8 523.52755255507 "C19H30O8" "O8" "CHO" 19 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.193055109501 387.20134438756 -2.62258962353317 2.62 387 386.767980212352 0.232019787647801 5 0.421052631578947 1.57894736842105 -3 29.7072359950308 27 0.9 40 0.8 388.203210082201 99424366.9068995 533.467414394679 0 0 0 0 0 0 "Unambiguous" +377.14379482552 62718015.0080318 356.287432976902 "C16H24O10" "O10" "CHO" 16 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.13651837336 377.14422344076 -1.13952041104399 1.14 377 376.722672694972 0.277327305028336 5 0.625 1.5 -5 28.9336113068154 26 0.9 34 0.7 378.1482868653 36667644.878644 352.986738474531 0 0 0 0 0 0 "Unambiguous" +385.184893498899 294286363.993919 471.50505955731 "C19H28O8" "O8" "CHO" 19 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.177617046739 385.18569432376 -2.08451722714316 2.08 385 384.754792605736 0.2452073942639 6 0.421052631578947 1.47368421052632 -2 29.5521859901231 27 0.9 40 0.7 386.189112428652 167001549.806457 525.051027916973 0 0 0 0 0 0 "Unambiguous" +433.258596293594 123319726.022436 737.378214575481 "C25H36O6" "O6" "CHO" 25 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 432.251319841434 433.25846533436 0.302970119470214 0.3 433 432.77481587442 0.225184125579915 8 0.24 1.44 2 33.2500914524769 31 0.9 52 0.7 434.261129443117 64919075.9423223 737.4600869 0 0 0 0 0 0 "Unambiguous" +389.216171560415 439889384.048066 480.762056517527 "C19H32O8" "O8" "CHO" 19 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.208895108255 389.21699445136 -2.11971172063763 2.12 389 388.781569306155 0.218430693845164 4 0.421052631578947 1.68421052631579 -4 29.8622859999385 27 0.9 40 0.8 390.218621947734 104914749.048215 498.048051030534 0 0 0 0 0 0 "Unambiguous" +387.252481711364 83182363.2314622 734.211725724678 "C24H34O4" "O4" "CHO" 24 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.245205259204 387.25298602596 -1.30568506520611 1.31 387 386.820072130732 0.179927869267885 8 0.166666666666667 1.41666666666667 4 29.7112084287538 28 0.9 50 0.7 388.255562975565 20011774.2235545 736.130729566873 0 0 0 0 0 0 "Unambiguous" +389.180110794612 589502735.542176 563.609580893032 "C18H28O9" "O9" "CHO" 18 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.172834342452 389.18060894606 -1.28332382871354 1.28 389 388.745548806125 0.254451193874843 5 0.5 1.55555555555556 -4 29.8594871149154 27 0.9 38 0.7 390.18345529958 160197097.432913 520.60141980722 0 0 0 0 0 0 "Unambiguous" +389.216169966051 182471087.501807 376.938757837776 "C19H32O8" "O8" "CHO" 19 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.208893513891 389.21699445136 -2.12381870375921 2.12 389 388.781567713571 0.218432286428822 4 0.421052631578947 1.68421052631579 -4 29.8622859999385 27 0.9 40 0.8 390.218621947734 104914749.048215 498.048051030534 0 0 0 0 0 0 "Unambiguous" +461.077505221709 143763866.17314 217.820933392077 "C14H20O17" "O17" "CHO" 14 20 17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 460.070228769549 461.07732566926 0.390271827519897 0.39 461 460.562661960303 0.43733803969667 5 1.21428571428571 1.42857142857143 -12 35.3900037859308 31 0.9 30 0.7 462.080871632118 21662796.869184 218.428160542263 0 0 0 0 0 0 "Unambiguous" +489.176534443663 252333161.576034 405.165210681627 "C25H28O10" "O10" "CHO" 25 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.169257991503 489.17552356836 2.07074756655367 2.07 489 488.630315555203 0.369684444796974 12 0.4 1.12 2 37.5514036243231 35 0.9 52 0.5 490.178387920118 75741804.4183295 407.792356294091 0 0 0 0 0 0 "Unambiguous" +413.159430682295 42848246.321721 426.112190528636 "C23H24O7" "O7" "CHO" 23 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.152154230135 413.15947957386 -0.118625038036958 0.12 413 412.698093171 0.301906828999734 12 0.304347826086957 1.04347826086957 5 31.7040156247462 30 0.9 48 0.5 414.163090031309 20145554.1152334 154.939407514269 0 0 0 0 0 0 "Unambiguous" +497.238160145162 871960405.9 533.297411015051 "C25H36O10" "O10" "CHO" 25 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 496.230883693002 497.23812382356 0.0731949648055701 0.07 497 496.682939573425 0.317060426575438 8 0.4 1.44 -2 38.1716036439538 35 0.9 52 0.7 498.241014194979 160510725.066736 534.135846840907 0 0 0 0 0 0 "Unambiguous" +445.169400353038 179057523.089407 683.604265726792 "C20H28O11" "O11" "CHO" 20 28 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.162123900878 445.17043819066 -2.3366189194126 2.34 445 444.672320223645 0.327679776354898 7 0.55 1.4 -4 34.1663970568077 31 0.9 42 0.7 446.173110432393 41460307.9869285 683.5443921 0 0 0 0 0 0 "Unambiguous" +445.280332610802 115509141.016288 410.788733928965 "C23H40O8" "O8" "CHO" 23 40 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.273056158642 445.27959470656 1.66092503643426 1.66 445 444.783128613459 0.216871386540902 4 0.347826086956522 1.73913043478261 -4 34.1747937118769 31 0.9 48 0.8 446.284417179923 30135786.6299617 401.402203074025 0 0 0 0 0 0 "Unambiguous" +455.227015946373 133483308.003466 749.2134551 "C23H34O9" "O9" "CHO" 23 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 454.219739494213 455.22755913746 -1.19587732491558 1.2 455 454.718705393558 0.281294606441975 7 0.391304347826087 1.47826086956522 -2 34.9400217450231 32 0.9 48 0.7 456.230946479829 45289911.11 434.71332789406 0 0 0 0 0 0 "Unambiguous" +471.257627890045 108101264.075496 651.72075223684 "C24H38O9" "O9" "CHO" 24 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.250351437885 471.25885926506 -2.61855203556216 2.62 471 470.731417412723 0.268582587277081 6 0.375 1.58333333333333 -3 36.1731986779154 33 0.9 50 0.8 472.261372374224 55444788.958204 658.263083511565 0 0 0 0 0 0 "Unambiguous" +489.268017849423 349260974.056504 637.129135429991 "C24H40O10" "O10" "CHO" 24 40 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.260741397263 489.26942395116 -2.87981731428469 2.88 489 488.721696809775 0.278303190225074 5 0.416666666666667 1.66666666666667 -5 37.5586267306923 34 0.9 50 0.8 490.270150539605 52923548.6756728 619.483627940287 0 0 0 0 0 0 "Unambiguous" +211.096070564606 239294409.157566 413.48871691023 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.088794112446 211.09648538796 -1.9745144225551 1.97 211 210.860358806369 0.139641193631121 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 212.100156161221 116039661.895991 540.7818394 213.102241927018 51757808.2121238 1169.09736296144 0 0 0 "Unambiguous" +269.137886563028 1392655532.3658 518.818451299712 "C14H20O5" "O5" "CHO" 14 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.130610110868 269.13835020166 -1.72915219108549 1.73 269 268.837364794526 0.16263520547443 5 0.357142857142857 1.42857142857143 0 20.6254672115 19 0.9 30 0.7 270.141400334091 70367267.6481761 462.325416104228 271.144546336217 37715909.6382535 448.881715830418 0 0 0 "Unambiguous" +269.1378886 264040468.25271 751.264342873686 "C14H20O5" "O5" "CHO" 14 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.13061214784 269.13835020166 -1.72155523867608 1.72 269 268.837366829223 0.162633170776985 5 0.357142857142857 1.42857142857143 0 20.6254672115 19 0.9 30 0.7 270.141400334091 70367267.6481761 462.325416104228 271.144546336217 37715909.6382535 448.881715830418 0 0 0 "Unambiguous" +387.179885767399 4584519619.04008 670.72696114176 "C22H26O6" "O6" "CHO" 22 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.172609315239 387.18021501536 -0.85259273464097 0.85 387 386.747557248047 0.252442751953311 10 0.272727272727273 1.18181818181818 4 29.7056106587077 28 0.9 46 0.6 388.183711100624 1057206254.9458 670.779770938928 389.186293912598 101515761.666327 669.1106436 0 0 0 "Unambiguous" +417.210994152317 285886200.644374 594.731729053663 "C20H32O9" "O9" "CHO" 20 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 416.203717700157 417.21190907366 -2.19825365327157 2.2 417 416.745132629057 0.254867370943316 5 0.45 1.6 -4 32.0157409708846 29 0.9 42 0.8 418.214546045893 167453243.614012 624.5336148 419.218266175515 88561275.320055 521.022328918228 0 0 0 "Unambiguous" +419.31504119354 2207096818.21113 990.344459003458 "C26H42O4" "O4" "CHO" 26 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.30776474138 419.31558628116 -1.3030779390525 1.3 419 418.846830272557 0.153169727443242 6 0.153846153846154 1.61538461538462 2 32.1775622945385 30 0.9 54 0.8 420.318107423668 392919110.295159 1191.77766683947 421.3212894 58924659.4320049 991.3030829 0 0 0 "Unambiguous" +419.315042002557 873591445.130999 1017.56678703395 "C26H42O4" "O4" "CHO" 26 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.307765550397 419.31558628116 -1.30114391322741 1.3 419 418.84683108067 0.15316891932963 6 0.153846153846154 1.61538461538462 2 32.1775622945385 30 0.9 54 0.8 420.318107423668 392919110.295159 1191.77766683947 421.3212894 58924659.4320049 991.3030829 0 0 0 "Unambiguous" +419.31504667458 842931105.434556 1319.73410588945 "C26H42O4" "O4" "CHO" 26 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.30777022242 419.31558628116 -1.28997503370425 1.29 419 418.846835747477 0.153164252523425 6 0.153846153846154 1.61538461538462 2 32.1775622945385 30 0.9 54 0.8 420.318107423668 392919110.295159 1191.77766683947 421.3212894 58924659.4320049 991.3030829 0 0 0 "Unambiguous"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/mfassigncho/unambig.tabular Fri Sep 13 10:08:49 2024 +0000 @@ -0,0 +1,1331 @@ +"abundance" "exp_mass" "RT" "formula" "class" "group" "C" "H" "O" "N" "S" "P" "E" "S34" "N15" "D" "Cl" "Fl" "Cl37" "Br" "Br81" "I" "M" "NH4" "POE" "NOE" "Z" "neutral_mass" "theor_mass" "err_ppm" "AE_ppm" "NM" "KM" "KMD" "DBE" "O_C" "H_C" "DBEO" "max_LA" "actual_LA" "rule_13" "max_H" "H_test" "C13_mass" "C13_abund" "C13_RT" "C13_mass2" "C13_abund2" "C13_RT2" "S34_mass" "S34_abund" "S34_RT" "tag" +21010220.7087587 111.043788975043 170.235668271814 "C6H6O2" "O2" "CHO" 6 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 110.036512522883 111.04405588816 -2.42567772171828 2.43 111 110.919796488254 0.0802035117456654 4 0.333333333333333 1 2 8.46436764892308 8 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +34089624.9593056 113.059668300037 175.588810777774 "C6H8O2" "O2" "CHO" 6 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 112.052391847877 113.05970595196 -0.336020698653698 0.34 113 112.933424864385 0.0665751356149684 3 0.333333333333333 1.33333333333333 1 8.61941765383077 8 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +109164662.210703 113.059750299613 129.616524856628 "C6H8O2" "O2" "CHO" 6 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 112.052473847453 113.05970595196 0.395775760048756 0.4 113 112.9335067724 0.0664932276004322 3 0.333333333333333 1.33333333333333 1 8.61941765383077 8 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +95204343.6149802 115.038996485973 126.124561596817 "C5H6O3" "O3" "CHO" 5 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.031720033813 115.03897051046 0.227791995104014 0.23 115 114.910542914786 0.0894570852138941 3 0.6 1.2 0 8.77166877371538 8 0.9 12 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +97316198.4500411 115.054231533359 486.860812934674 "C9H6" "" "CH" 9 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.046955081199 115.05422664356 0.0428753139246947 0.04 115 114.925760950582 0.0742390494179119 7 0 0.666666666666667 7 8.77284232241538 9 1 20 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +23920192.6144326 115.075265540226 167.40968733339 "C6H10O2" "O2" "CHO" 6 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.067989088066 115.07535601576 -0.793171990951019 0.79 115 114.946771470689 0.0532285293108856 2 0.333333333333333 1.66666666666667 0 8.77446765873846 8 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +75254335.0387775 115.075431411708 255.255342064005 "C6H10O2" "O2" "CHO" 6 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.068154959548 115.07535601576 0.660972801872154 0.66 115 114.946937156958 0.0530628430424684 2 0.333333333333333 1.66666666666667 0 8.77446765873846 8 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +106351841.6822 117.054617173705 604.088170928428 "C5H8O3" "O3" "CHO" 5 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.047340721545 117.05462057426 -0.0293031702982305 0.03 117 116.923912942451 0.0760870575485342 2 0.6 1.6 -1 8.92671877862308 8 0.9 12 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +63116320.3841112 117.069572629504 386.001176 "C9H8" "" "CH" 9 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.062296177344 117.06987670736 -2.61995381804255 2.62 117 116.938851698855 0.0611483011450815 6 0 0.888888888888889 6 8.92789232732308 9 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +59916324.7610906 117.069742846604 448.183657284805 "C9H8" "" "CH" 9 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.062466394444 117.06987670736 -1.15335095102569 1.15 117 116.939021725889 0.0609782741110223 6 0 0.888888888888889 6 8.92789232732308 9 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +65132525.6124874 117.070083035453 525.247553400879 "C9H8" "" "CH" 9 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.062806583293 117.06987670736 1.77772793088697 1.78 117 116.93936153488 0.0606384651199363 6 0 0.888888888888889 6 8.92789232732308 9 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +31036054.9520427 119.049041072813 745.850153780004 "C8H6O" "O" "CHO" 8 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 118.041764620653 119.04914126586 -0.848793198965757 0.85 119 118.916109850016 0.0838901499836311 6 0.125 0.75 5 9.08014344720769 9 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +331652044.4 119.085478343665 445.799815387253 "C9H10" "" "CH" 9 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 118.078201891505 119.08552677116 -0.410130694969878 0.41 119 118.952506434686 0.047493565313772 5 0 1.11111111111111 5 9.08294233223077 9 1 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +125729706.646371 277.106569324075 385.925499370852 "C15H16O5" "O5" "CHO" 15 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.099292871915 277.10705007406 -1.74122135555312 1.74 277 276.797149653213 0.202850346787386 8 0.333333333333333 1.06666666666667 3 21.2384441247615 20 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +121370800.336108 277.128852366504 167.810945093411 "C12H20O7" "O7" "CHO" 12 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.121575914344 277.12817944626 2.43704332702007 2.44 277 276.819407814197 0.180592185802595 3 0.583333333333333 1.66666666666667 -4 21.2400694610846 19 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +159255787.240375 369.190017637275 557.286159347641 "C19H28O7" "O7" "CHO" 19 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.182741185115 369.19077970146 -2.0697987703868 2.07 369 368.777776765391 0.222223234609203 6 0.368421052631579 1.47368421052632 -1 28.3218079422538 26 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +83158771.0636087 277.16414514188 409.893876581655 "C13H24O6" "O6" "CHO" 13 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.15686868972 277.16456495156 -1.52018554527669 1.52 277 276.854661181345 0.145338818654864 2 0.461538461538462 1.84615384615385 -4 21.2428683461077 19 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +185906935.763132 277.179008477005 696.220139675808 "C17H24O3" "O3" "CHO" 17 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.171732024845 277.17982108466 -2.94239982127159 2.94 277 276.869507919937 0.130492080062652 6 0.176470588235294 1.41176470588235 3 21.2440418948077 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +54552392.0581973 277.1796277182 699.354094300161 "C17H24O3" "O3" "CHO" 17 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.17235126604 277.17982108466 -0.70016588955982 0.7 277 276.870126469682 0.129873530317923 6 0.176470588235294 1.41176470588235 3 21.2440418948077 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +20154749.1667475 371.169340165239 625.9421674 "C18H26O8" "O8" "CHO" 18 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.162063713079 371.17004425996 -1.90212555521263 1.9 371 370.754889164138 0.245110835862363 6 0.444444444444444 1.44444444444444 -2 28.4740590621385 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +144603757.515597 123.044127955122 250.51457571322 "C7H6O2" "O2" "CHO" 7 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.036851502962 123.04405588816 0.590534425490025 0.59 123 122.906735782622 0.0932642173778788 5 0.285714285714286 0.857142857142857 3 9.387444572 9 1 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +220145401.346585 123.044311353059 309.739054082458 "C7H6O2" "O2" "CHO" 7 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.037034900899 123.04405588816 2.09333911796511 2.09 123 122.906918975775 0.0930810242246451 5 0.285714285714286 0.857142857142857 3 9.387444572 9 1 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +22600448.3130038 123.044312115776 504.432808814696 "C7H6O2" "O2" "CHO" 7 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.037035663616 123.04405588816 2.09958898623494 2.1 123 122.906919737641 0.0930802623593081 5 0.285714285714286 0.857142857142857 3 9.387444572 9 1 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +127628556.180105 123.08040073282 447.129013430195 "C8H10O" "O" "CHO" 8 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.07312428066 123.08044139346 -0.33308429066689 0.33 123 122.942968057813 0.0570319421874927 4 0.125 1.25 3 9.39024345702308 9 1 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +104471043.938755 123.080583711079 363.036453996828 "C8H10O" "O" "CHO" 8 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.073307258919 123.08044139346 1.16583733324 1.17 123 122.943150831756 0.0568491682436445 4 0.125 1.25 3 9.39024345702308 9 1 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +44809816.961203 123.080584214953 519.229828471245 "C8H10O" "O" "CHO" 8 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.073307762793 123.08044139346 1.16996496300141 1.17 123 122.943151335068 0.056848664932275 4 0.125 1.25 3 9.39024345702308 9 1 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +234383113.187024 123.116871592357 558.931056651587 "C9H14" "" "CH" 9 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.109595140197 123.11682689876 0.366012162707924 0.37 123 122.979398193662 0.020601806338064 3 0 1.55555555555556 3 9.39304234204615 9 1 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +143247458.216515 125.023382532151 331.730487472646 "C6H4O3" "O3" "CHO" 6 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.016106079991 125.02332044666 0.500624418650638 0.5 125 124.883780306309 0.116219693691406 5 0.5 0.666666666666667 2 9.53969569188462 9 0.9 14 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +45273253.424549 125.059595214589 335.952980559513 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052318762429 125.05970595196 -0.892666675701787 0.89 125 124.919952553342 0.080047446658142 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +21273474.6976777 125.059596220818 545.163897638413 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052319768658 125.05970595196 -0.884555340912615 0.88 125 124.919953558447 0.0800464415527102 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +42725084.1665631 125.059782634153 277.144304693799 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052506181993 125.05970595196 0.618143037631748 0.62 125 124.920139763631 0.0798602363685035 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +54970915.195144 125.059782634211 235.892572801366 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052506182051 125.05970595196 0.618143505245623 0.62 125 124.920139763689 0.0798602363105516 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +151948609.152091 125.096198635223 488.211535098533 "C8H12O" "O" "CHO" 8 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.088922183063 125.09609145726 0.863719025976379 0.86 125 124.956515102269 0.0434848977306075 3 0.125 1.5 2 9.54529346193077 9 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +239294409.157566 211.096070564606 413.48871691023 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.088794112446 211.09648538796 -1.9745144225551 1.97 211 210.860358806369 0.139641193631121 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +56585578.9159772 279.23135454172 666.822617275405 "C18H30O2" "O2" "CHO" 18 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.22407808956 279.23185665376 -1.80470376036861 1.8 279 278.919562316702 0.080437683298328 4 0.111111111111111 1.66666666666667 2 21.4018907847385 20 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +46622599.9034532 279.231355640483 787.286394657129 "C18H30O2" "O2" "CHO" 18 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.224079188323 279.23185665376 -1.80075455158831 1.8 279 278.919563414238 0.080436585762186 4 0.111111111111111 1.66666666666667 2 21.4018907847385 20 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +22919658.559573 211.096894516666 555.109119482139 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.089618064506 211.09648538796 1.94740087475807 1.95 211 210.861181838397 0.138818161603353 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +37977965.0602011 127.075190047638 343.491111578588 "C7H10O2" "O2" "CHO" 7 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.067913595478 127.07535601576 -1.3164977294485 1.32 127 126.933296755194 0.0667032448062059 3 0.285714285714286 1.42857142857143 1 9.69754458181539 9 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +314289366.585067 127.075382018668 228.285989245097 "C7H10O2" "O2" "CHO" 7 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.068105566508 127.07535601576 0.206260797447328 0.21 127 126.933488511867 0.0665114881327753 3 0.285714285714286 1.42857142857143 1 9.69754458181539 9 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +123543197.168938 127.075574244373 277.884007659833 "C7H10O2" "O2" "CHO" 7 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.068297792213 127.07535601576 1.73103481855038 1.73 127 126.933680522931 0.066319477068717 3 0.285714285714286 1.42857142857143 1 9.69754458181539 9 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +95215659.3177834 129.054679883577 153.543385978679 "C6H8O3" "O3" "CHO" 6 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.047403431417 129.05462057426 0.463182504449292 0.46 129 128.910576275098 0.0894237249019625 3 0.5 1.33333333333333 0 9.8497957017 9 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +58301382.5652215 129.054876865156 197.518928407276 "C6H8O3" "O3" "CHO" 6 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.047600412996 129.05462057426 2.00152830023996 2 129 128.910773036726 0.0892269632743705 3 0.5 1.33333333333333 0 9.8497957017 9 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +65039733.0336424 129.09108390255 412.019847053085 "C7H12O2" "O2" "CHO" 7 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.08380745039 129.09100607956 0.607594289572747 0.61 129 128.946939645018 0.053060354981767 2 0.285714285714286 1.71428571428571 0 9.85259458672308 9 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +26069409.48 211.168938636002 741.301454011488 "C13H22O2" "O2" "CHO" 13 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.161662183842 211.16925639856 -1.5119910772985 1.51 211 210.933145512625 0.0668544873746271 3 0.153846153846154 1.69230769230769 1 16.1663061497231 15 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +75613886.4622931 211.169071837655 333.963446614896 "C13H22O2" "O2" "CHO" 13 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.161795385495 211.16925639856 -0.878184851217324 0.88 211 210.933278565544 0.0667214344557863 3 0.153846153846154 1.69230769230769 1 16.1663061497231 15 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +106376872.599584 131.070314874347 168.386514376759 "C6H10O3" "O3" "CHO" 6 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.063038422187 131.07027063806 0.340114205531027 0.34 131 130.923960589831 0.0760394101694999 2 0.5 1.66666666666667 -1 10.0048457066077 9 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +137227395.328169 133.064927298151 439.812834875307 "C9H8O" "O" "CHO" 9 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 132.057650845991 133.06479132966 1.02961464282799 1.03 133 132.916345811583 0.0836541884169719 6 0.111111111111111 0.888888888888889 5 10.1582703751923 10 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +250396932.561756 135.044116878167 415.727885500646 "C8H6O2" "O2" "CHO" 8 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.036840426007 135.04405588816 0.455024206826155 0.46 135 134.893325410833 0.106674589167284 6 0.25 0.75 4 10.3105214950769 10 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +1624879837.86781 135.044203360548 333.703943327664 "C8H6O2" "O2" "CHO" 8 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.036926908388 135.04405588816 1.10023701246856 1.1 135 134.893411796647 0.106588203353255 6 0.25 0.75 4 10.3105214950769 10 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +52820365.8502932 135.044327465856 435.076729817868 "C8H6O2" "O2" "CHO" 8 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.037051013696 135.04405588816 2.0261389962216 2.03 135 134.893535763378 0.106464236622372 6 0.25 0.75 4 10.3105214950769 10 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +381343686.325133 135.080555334188 427.44608580809 "C9H10O" "O" "CHO" 9 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.073278882028 135.08044139346 0.849839199498983 0.85 135 134.929723179348 0.0702768206517703 5 0.111111111111111 1.11111111111111 4 10.3133203801 10 1 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +172191863.399496 383.206291770274 603.837019205756 "C20H30O7" "O7" "CHO" 20 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 382.199015318114 383.20642976526 -0.361055315357994 0.36 383 382.778400201477 0.221599798522675 6 0.35 1.5 -1 29.3999348702385 27 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +137000821.355081 385.111863943504 439.845200745582 "C17H20O10" "O10" "CHO" 17 20 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.104587491344 385.11292331316 -2.75802396141578 2.76 385 384.681844595795 0.318155404204902 8 0.588235294117647 1.17647058823529 -2 29.5465882200769 27 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +121486409.847979 137.096008386905 533.108751070258 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.088731934745 137.09609145726 -0.610413175452972 0.61 137 136.942925759181 0.0570742408186788 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +26683353.6318598 137.096008386934 581.90835682093 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.088731934774 137.09609145726 -0.610412962429007 0.61 137 136.94292575921 0.0570742407897171 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +119118279.112019 137.0962229778 398.294593659563 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.08894652564 137.09609145726 0.966430730538419 0.97 137 136.943140110462 0.0568598895377761 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +147335204.644783 137.096223261009 413.032024460159 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.088946808849 137.09609145726 0.968511786415546 0.97 137 136.943140393355 0.0568596066450198 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +58522434.5701136 137.132634373636 519.204634344393 "C10H16" "" "CH" 10 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.125357921476 137.13247696256 1.15636850037891 1.16 137 136.979510849008 0.0204891509916649 3 0 1.6 3 10.4711692700308 10 1 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +93642373.9822843 139.03868912953 198.160451758098 "C7H6O3" "O3" "CHO" 7 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.03141267737 139.03897051046 -2.03852821990846 2.04 139 138.883437287134 0.116562712865971 5 0.428571428571429 0.857142857142857 2 10.6178226198692 10 0.9 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +27703950.87 139.075436413401 195.286928377435 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068159961241 139.07535601576 0.582303994073164 0.58 139 138.92014353866 0.0798564613404267 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +141237185.8 139.075437251552 369.427937860279 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068160799392 139.07535601576 0.588374550011598 0.59 139 138.920144375875 0.0798556241253436 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +57752563.91 139.075438077895 566.652842430422 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068161625735 139.07535601576 0.594359583171058 0.59 139 138.920145201295 0.0798547987050142 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +192387836.729245 139.075657338995 390.306397043681 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068380886835 139.07535601576 2.18242028375673 2.18 139 138.920364217566 0.0796357824339395 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +127495826.297079 139.111759045347 446.8843171 "C9H14O" "O" "CHO" 9 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.104482593187 139.11174152106 0.126891514740091 0.13 139 138.95642561243 0.0435743875697767 3 0.111111111111111 1.55555555555556 2 10.6234203899154 10 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +134673995.976467 139.111759327331 506.132405282668 "C9H14O" "O" "CHO" 9 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.104482875171 139.11174152106 0.128933330899438 0.13 139 138.956425894099 0.0435741059006318 3 0.111111111111111 1.55555555555556 2 10.6234203899154 10 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +111417571.230536 139.148095860121 677.7778826 "C10H18" "" "CH" 10 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.140819407961 139.14812702636 -0.225612090017499 0.23 139 138.992721853192 0.00727814680774941 2 0 1.8 2 10.6262192749385 10 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +52646876.1278685 141.018241488543 699.681460255621 "C6H4O4" "O4" "CHO" 6 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.010965036383 141.01823506896 0.0458505732061958 0.05 141 140.860779260298 0.139220739701557 5 0.666666666666667 0.666666666666667 1 10.7700737397538 10 0.9 14 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +221169424.479233 141.018241488616 679.2248903 "C6H4O4" "O4" "CHO" 6 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.010965036456 141.01823506896 0.0458510947036953 0.05 141 140.860779260371 0.139220739628627 5 0.666666666666667 0.666666666666667 1 10.7700737397538 10 0.9 14 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +56302298.7856748 141.054554284737 141.519088135316 "C7H8O3" "O3" "CHO" 7 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.047277832577 141.05462057426 -0.47333674743647 0.47 141 140.8970515093 0.102948490700186 4 0.428571428571429 1.14285714285714 1 10.7728726247769 10 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +69187269.1624679 141.054650141006 165.984393820422 "C7H8O3" "O3" "CHO" 7 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.047373688846 141.05462057426 0.21111960352537 0.21 141 140.897147258535 0.102852741465171 4 0.428571428571429 1.14285714285714 1 10.7728726247769 10 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +41752642.368741 141.054650141064 182.696103294791 "C7H8O3" "O3" "CHO" 7 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.047373688904 141.05462057426 0.211120017733043 0.21 141 140.897147258593 0.102852741407219 4 0.428571428571429 1.14285714285714 1 10.7728726247769 10 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +51943639.8174782 141.069714774956 563.513423650856 "C11H8" "" "CH" 11 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.062438322796 141.06987670736 -1.156144402105 1.16 141 140.91219507118 0.0878049288200202 8 0 0.727272727272727 8 10.7740461734769 11 1 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +309797966.080234 141.09107540126 342.171720286004 "C8H12O2" "O2" "CHO" 8 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.0837989491 141.09100607956 0.494858795453523 0.49 141 140.933531846018 0.0664681539821572 3 0.25 1.5 1 10.7756715098 10 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +48777044.0862291 141.127515919829 540.491333649987 "C9H16O" "O" "CHO" 9 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.120239467669 141.12739158486 0.88734482237398 0.89 141 140.969931674778 0.0300683252217482 2 0.111111111111111 1.77777777777778 1 10.7784703948231 10 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +54276603.4583295 143.033758803031 176.179689912305 "C6H6O4" "O4" "CHO" 6 6 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.026482350871 143.03388513276 -0.889480094898184 0.89 143 142.874046030147 0.125953969852702 4 0.666666666666667 1 0 10.9251237446615 10 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +47817436.5269185 143.070445649753 213.692446854275 "C7H10O3" "O3" "CHO" 7 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.063169197593 143.07027063806 1.23192868339415 1.23 143 142.910691912009 0.0893080879914976 3 0.428571428571429 1.42857142857143 0 10.9279226296846 10 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +58468031.99 143.07067556283 264.175112487023 "C7H10O3" "O3" "CHO" 7 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.06339911067 143.07027063806 2.85031030171018 2.85 143 142.910921568362 0.0890784316375175 3 0.428571428571429 1.42857142857143 0 10.9279226296846 10 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +31398572.9369873 143.106277647876 580.655545962467 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099001195716 143.10665614336 -2.66360411273216 2.66 143 142.946483899802 0.0535161001977258 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +33159113.7737734 143.106506817917 431.004966761546 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099230365757 143.10665614336 -1.05085328484991 1.05 143 142.94671281395 0.0532871860500279 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +51120590.401711 143.106736833058 501.8730638 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099460380898 143.10665614336 0.567839580663789 0.57 143 142.946942572254 0.0530574277459834 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +28902133.6749628 143.106747317844 299.826531825435 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099470865684 143.10665614336 0.641624373706377 0.64 143 142.946953045333 0.0530469546673942 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +72206024.2019475 145.049414812923 144.940445764739 "C6H8O4" "O4" "CHO" 6 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.042138360763 145.04953519656 -0.835752914754815 0.84 145 144.887451340532 0.112548659468388 3 0.666666666666667 1.33333333333333 -1 11.0801737495692 10 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +28317215.6437765 145.0495582 162.029785353233 "C6H8O4" "O4" "CHO" 6 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.04228174784 145.04953519656 0.159699219848826 0.16 145 144.887594567501 0.112405432498662 3 0.666666666666667 1.33333333333333 -1 11.0801737495692 10 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +22516500.1450622 145.0647978 402.155821632222 "C10H8O" "O" "CHO" 10 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.05752134784 145.06479132966 0.0449149751889663 0.04 145 144.902817150828 0.0971828491721851 7 0.1 0.8 6 11.0813472982692 11 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +119032218.236839 145.064798137177 435.122801061307 "C10H8O" "O" "CHO" 10 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.057521685017 145.06479132966 0.0472555470669341 0.05 145 144.902817487628 0.0971825123716599 7 0.1 0.8 6 11.0813472982692 11 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +522190848.976893 145.064798431228 520.943526484276 "C10H8O" "O" "CHO" 10 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.057521979068 145.06479132966 0.0492967524676083 0.05 145 144.902817781351 0.0971822186490101 7 0.1 0.8 6 11.0813472982692 11 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +61018746.2410981 219.122487266959 417.709565577367 "C10H18O5" "O5" "CHO" 10 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.115210814799 219.12270013786 -0.975956239628398 0.98 219 218.877813140127 0.122186859872642 2 0.5 1.8 -3 16.7781095142846 15 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +51354521.4691097 293.174502911953 618.809697821218 "C17H24O4" "O4" "CHO" 17 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.167226459793 293.17473570696 -0.796786860047939 0.8 293 292.847141642902 0.152858357097784 6 0.235294117647059 1.41176470588235 2 22.4744199426769 21 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +58819584.3255162 145.101146559638 594.702052264201 "C11H12" "" "CH" 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.093870107478 145.10117683496 -0.210108327073634 0.21 145 144.939125323116 0.0608746768839126 6 0 1.09090909090909 6 11.0841461832923 11 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +47590896.2262216 145.101147975532 887.787317180424 "C11H12" "" "CH" 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.093871523372 145.10117683496 -0.20028213340544 0.2 145 144.939126737429 0.0608732625709081 6 0 1.09090909090909 6 11.0841461832923 11 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +135017622.482129 145.101380561463 476.172319403296 "C11H12" "" "CH" 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.094104109303 145.10117683496 1.41384343420507 1.41 145 144.939359063653 0.060640936347454 6 0 1.09090909090909 6 11.0841461832923 11 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +25982902.0733458 221.044088666964 436.176308227036 "C11H8O5" "O5" "CHO" 11 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.036812214804 221.04444981886 -1.64132488732402 1.64 221 220.797268862842 0.202731137157684 8 0.454545454545455 0.727272727272727 3 16.9259364128231 16 0.9 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +23298518.2055736 221.05908160587 192.766480173336 "C15H8O2" "O2" "CHO" 15 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.05180515371 221.05970595196 -2.83726865848928 2.84 221 220.812245060499 0.187754939501218 12 0.133333333333333 0.533333333333333 10 16.9271099615231 17 1 32 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +44732960.7208493 221.080695673592 352.395085162552 "C12H12O4" "O4" "CHO" 12 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.073419221432 221.08083532416 -0.634563540186163 0.63 221 220.83383499376 0.166165006240306 7 0.333333333333333 1 3 16.9287352978462 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +100175439.164878 221.080695673679 395.933412383146 "C12H12O4" "O4" "CHO" 12 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.073419221519 221.08083532416 -0.634563144868509 0.63 221 220.833834993847 0.16616500615342 7 0.333333333333333 1 3 16.9287352978462 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +44752165.3660939 221.080696987634 547.265458410031 "C12H12O4" "O4" "CHO" 12 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.073420535474 221.08083532416 -0.6285926108478 0.63 221 220.833836306334 0.166163693665567 7 0.333333333333333 1 3 16.9287352978462 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +330206544.296487 147.116706878527 527.152250884147 "C11H14" "" "CH" 11 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.109430426367 147.11682689876 -0.821440701315792 0.82 147 146.952435049347 0.0475649506531681 5 0 1.27272727272727 5 11.2391961882 11 1 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +30115889.717357 221.138050944778 394.706517993097 "C10H20O5" "O5" "CHO" 10 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.130774492618 221.13835020166 -1.35945045701807 1.36 221 220.891126221537 0.10887377846251 1 0.5 2 -4 16.9331595191923 15 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +2026903464.8078 221.153498294039 587.06285122673 "C14H20O2" "O2" "CHO" 14 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.146221841879 221.15360633476 -0.490768000072145 0.49 221 220.90655632215 0.0934436778497059 5 0.142857142857143 1.42857142857143 3 16.9343330678923 16 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +55544925.3493976 221.189691088034 583.4515213 "C15H24O" "O" "CHO" 15 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.182414635874 221.18999184006 -1.36592209913833 1.37 221 220.942708702948 0.0572912970517905 4 0.0666666666666667 1.6 3 16.9371319529154 16 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +39258396.9957812 221.189692358763 731.650003364509 "C15H24O" "O" "CHO" 15 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.182415906603 221.18999184006 -1.36015083565382 1.36 221 220.942709972258 0.0572900277417148 4 0.0666666666666667 1.6 3 16.9371319529154 16 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +95433131.65 149.059468904565 713.827397551537 "C9H8O2" "O2" "CHO" 9 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.052192452405 149.05970595196 -1.60110695466895 1.6 149 148.893027769951 0.10697223004928 6 0.222222222222222 0.888888888888889 4 11.3886484230615 11 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +195571085.828924 149.059955264357 304.437950444062 "C9H8O2" "O2" "CHO" 9 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.052678812197 149.05970595196 1.68394384361741 1.68 149 148.893513586669 0.10648641333097 6 0.222222222222222 0.888888888888889 4 11.3886484230615 11 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +79031904.0654299 223.059460211586 372.607584756639 "C11H10O5" "O5" "CHO" 11 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.052183759426 223.06009988266 -2.88072408539051 2.88 223 222.810390025593 0.189609974406892 7 0.454545454545455 0.909090909090909 2 17.0809864177308 16 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +98633196.4778132 149.132268466222 564.298377943479 "C11H16" "" "CH" 11 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.124992014062 149.13247696256 -1.40757029016571 1.41 149 148.965746042967 0.0342539570331724 4 0 1.45454545454545 4 11.3942461931077 11 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +97447602.3583125 149.132268748331 636.812500542579 "C11H16" "" "CH" 11 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.124992296171 149.13247696256 -1.40566575405748 1.41 149 148.965746324761 0.0342536752391993 4 0 1.45454545454545 4 11.3942461931077 11 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +69359567.3505994 149.132512576788 523.5722447 "C11H16" "" "CH" 11 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.125236124628 149.13247696256 0.240433223553901 0.24 149 148.965989880957 0.0340101190432165 4 0 1.45454545454545 4 11.3942461931077 11 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +21861413.7357998 297.2418286 797.422173186955 "C18H32O3" "O3" "CHO" 18 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.23455214784 297.24242133986 -2.00091399076185 2 297 296.90992571875 0.0900742812498834 3 0.166666666666667 1.77777777777778 0 22.7873188375154 21 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +67061003.125998 299.054534912891 209.858113373602 "C16H10O6" "O6" "CHO" 16 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.047258460731 299.05501450496 -1.60911417712112 1.61 299 298.720607947578 0.279392052421883 12 0.375 0.625 6 22.9267490809846 22 1 34 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +80734340.25 299.112839899239 457.191101821137 "C14H18O7" "O7" "CHO" 14 18 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.105563447079 299.11252938246 1.04163362622843 1.04 299 298.778847830058 0.221152169942457 6 0.5 1.28571428571429 -1 22.9311733023308 21 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +204627918.315317 299.127418810834 467.546817616053 "C18H18O4" "O4" "CHO" 18 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.120142358674 299.12778551556 -1.23005685925708 1.23 299 298.79341046271 0.206589537290427 10 0.222222222222222 1 6 22.9323468510308 22 1 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +19921678.5153106 299.128113594752 541.745502736978 "C18H18O4" "O4" "CHO" 18 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.120837142592 299.12778551556 1.10049064381578 1.1 299 298.794104470826 0.205895529174313 10 0.222222222222222 1 6 22.9323468510308 22 1 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +128334563.705256 299.148248520666 687.291186725687 "C15H22O6" "O6" "CHO" 15 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.140972068506 299.14891488776 -2.23507386236418 2.24 299 298.814216913902 0.185783086098468 5 0.4 1.46666666666667 -1 22.9339721873538 21 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +47983924.9318281 223.118033157962 177.750916792972 "C9H18O6" "O6" "CHO" 9 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.110756705802 223.11761476016 1.88373498075206 1.88 223 222.868897568894 0.131102431106086 1 0.666666666666667 2 -5 17.0854106390769 15 0.9 20 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +986834838.8 299.185048812065 585.7828113 "C16H26O5" "O5" "CHO" 16 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.177772359905 299.18530039306 -0.843728199432861 0.84 299 298.850976113766 0.149023886233579 4 0.3125 1.625 -1 22.9367710723769 21 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +130357263.542666 299.200326326982 518.212884138406 "C20H26O2" "O2" "CHO" 20 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.193049874822 299.20055652616 -0.771980360094458 0.77 299 298.866236569674 0.133763430326269 8 0.1 1.3 6 22.9379446210769 22 1 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +50879869.824623 299.221164214979 731.435916128656 "C17H30O4" "O4" "CHO" 17 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.213887762819 299.22168589836 -1.7493597795406 1.75 299 298.887051189899 0.112948810101159 3 0.235294117647059 1.76470588235294 -1 22.9395699574 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +44884671.6337741 299.221858210177 662.990905569697 "C17H30O4" "O4" "CHO" 17 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.214581758017 299.22168589836 0.577811507482681 0.58 299 298.887744410176 0.112255589824372 3 0.235294117647059 1.76470588235294 -1 22.9395699574 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +136702251.963472 225.075783832446 278.536545405529 "C11H12O5" "O5" "CHO" 11 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.068507380286 225.07574994646 0.151230471410664 0.15 225 224.824462201485 0.175537798514938 6 0.454545454545455 1.09090909090909 1 17.2360364226385 16 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +35191772.4492265 225.075784757188 390.970320378057 "C11H12O5" "O5" "CHO" 11 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.068508305028 225.07574994646 0.155357520988895 0.16 225 224.824463125194 0.175536874805545 6 0.454545454545455 1.09090909090909 1 17.2360364226385 16 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +400313434.523857 301.121442344937 394.004677505836 "C21H16O2" "O2" "CHO" 21 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.114165892777 301.12230620716 -2.87844534243794 2.88 301 300.785207452321 0.214792547679338 14 0.0952380952380952 0.761904761904762 12 23.0857715196154 23 1 44 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +91523966.6007637 301.16421973064 458.510528304986 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.15694327848 301.16456495156 -1.15013471361229 1.15 301 300.827937072413 0.172062927587376 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +40231292.2925806 301.164219730989 454.113155662566 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.156943278829 301.16456495156 -1.15013355101334 1.15 301 300.827937072761 0.172062927238812 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +22405842.0847452 155.033924738726 674.089991552503 "C7H6O4" "O4" "CHO" 7 6 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.026648286566 155.03388513276 0.257137102245852 0.26 155 154.860812473354 0.139187526645998 5 0.571428571428571 0.857142857142857 1 11.8482006677385 11 0.9 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +71788883.2239949 155.069908709875 158.215718526849 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062632257715 155.07027063806 -2.34922758173749 2.35 155 154.896756264479 0.103243735520664 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +69620753.3314284 155.070193620035 215.617277547378 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062917167875 155.07027063806 -0.499912804532321 0.5 155 154.897040856506 0.102959143493877 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +67174462.1670851 155.070194227939 315.894166554833 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062917775779 155.07027063806 -0.495966986177043 0.5 155 154.897041463731 0.102958536268687 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +26108154.9185399 155.070197002769 849.598361705501 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062920550609 155.07027063806 -0.47795595950995 0.48 155 154.897044235463 0.102955764537086 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +212167384.92872 155.070453044212 265.4411157 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.063176592052 155.07027063806 1.18396982346799 1.18 155 154.897299991008 0.10270000899223 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +163566087.481518 155.106737838899 382.644205143201 "C9H14O2" "O2" "CHO" 9 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.099461386739 155.10665614336 0.5301481151192 0.53 155 154.933544269769 0.066455730231155 3 0.222222222222222 1.55555555555556 1 11.8537984377846 11 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +191589009.854592 155.106738159445 460.97811142882 "C9H14O2" "O2" "CHO" 9 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.099461707285 155.10665614336 0.532228238138624 0.53 155 154.933544589957 0.0664554100430621 3 0.222222222222222 1.55555555555556 1 11.8537984377846 11 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +62381059.1401762 155.106738473722 519.261089765303 "C9H14O2" "O2" "CHO" 9 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.099462021562 155.10665614336 0.534267679621769 0.53 155 154.933544903883 0.0664550961169823 3 0.222222222222222 1.55555555555556 1 11.8537984377846 11 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +169197942.011102 157.049497164346 126.124757498363 "C7H8O4" "O4" "CHO" 7 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.042220712186 157.04953519656 -0.243730278929901 0.24 157 156.874134292797 0.125865707202735 4 0.571428571428571 1.14285714285714 0 12.0032506726462 11 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +225758734.949927 157.08579578477 202.180021849743 "C8H12O3" "O3" "CHO" 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.07851933261 157.08592070186 -0.800347738685805 0.8 157 156.910392381857 0.089607618142594 3 0.375 1.5 0 12.0060495576692 11 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +56159302.737949 157.085946439803 415.192612360958 "C8H12O3" "O3" "CHO" 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.078669987643 157.08592070186 0.164903653991525 0.16 157 156.910542868668 0.0894571313323524 3 0.375 1.5 0 12.0060495576692 11 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +52988993.89 157.085947048667 566.682596236221 "C8H12O3" "O3" "CHO" 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.078670596507 157.08592070186 0.168804660520467 0.17 157 156.910543476852 0.0894565231481863 3 0.375 1.5 0 12.0060495576692 11 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +52717463.5798564 157.121883176681 415.416374694279 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.114606724521 157.12230620716 -2.70974310395552 2.71 157 156.946439478264 0.0535605217357897 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +57243691.33 157.12214778151 493.985812144826 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.11487132935 157.12230620716 -1.01480178442031 1.01 157 156.946703787633 0.0532962123669165 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +20655657.1677769 157.122148071803 573.01349986178 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.114871619643 157.12230620716 -1.01294229919857 1.01 157 156.946704077602 0.0532959223980356 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +41144737.2170483 157.122412358733 552.3621318 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.115135906573 157.12230620716 0.679956958539315 0.68 157 156.946968069427 0.0530319305732121 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +66574710.6791436 157.122412358791 564.486636548962 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.115135906631 157.12230620716 0.679957330115518 0.68 157 156.946968069485 0.0530319305152602 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +122161110.660506 159.028711879564 687.795074582142 "C6H6O5" "O5" "CHO" 6 6 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.021435427404 159.02879975506 -0.556098580808814 0.56 159 158.851138999183 0.14886100081722 4 0.833333333333333 1 -1 12.1555017925308 11 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +298744218.66525 159.0287119 679.0903234 "C6H6O5" "O5" "CHO" 6 6 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.02143544784 159.02879975506 -0.555969256658751 0.56 159 158.851139019596 0.148860980404066 4 0.833333333333333 1 -1 12.1555017925308 11 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +22354996.8435978 159.065048479517 765.77126777271 "C7H10O4" "O4" "CHO" 7 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.057772027357 159.06518526036 -0.865385113639498 0.87 159 158.887435025364 0.112564974636371 3 0.571428571428571 1.42857142857143 -1 12.1583006775538 11 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +55079754.2401579 159.065314866228 208.454391594639 "C7H10O4" "O4" "CHO" 7 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.058038414068 159.06518526036 0.819989095671219 0.82 159 158.887701114625 0.112298885375139 3 0.571428571428571 1.42857142857143 -1 12.1583006775538 11 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +104971173.720298 159.080393298643 529.165812201315 "C11H10O" "O" "CHO" 11 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.073116846483 159.08044139346 -0.30425677663039 0.3 159 158.902762710328 0.0972372896724778 7 0.0909090909090909 0.909090909090909 6 12.1594742262538 12 1 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +138714733.86477 159.101664338253 320.286503582018 "C8H14O3" "O3" "CHO" 8 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.094387886093 159.10157076566 0.591878018182599 0.59 159 158.924009998505 0.0759900014953416 2 0.375 1.75 -1 12.1610995625769 11 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +148388766.492078 161.059565775509 263.547125076413 "C10H8O2" "O2" "CHO" 10 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.052289323349 161.05970595196 -0.875816594807147 0.88 161 160.879725225525 0.120274774475263 7 0.2 0.8 5 12.3117253461385 12 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +109940532.72484 161.059841052847 440.655368985429 "C10H8O2" "O2" "CHO" 10 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.052564600687 161.05970595196 0.844103231435565 0.84 161 160.880000195486 0.119999804514407 7 0.2 0.8 5 12.3117253461385 12 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +99278267.27 161.080687031739 126.12446010485 "C7H12O4" "O4" "CHO" 7 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.073410579579 161.08083532416 -0.926402582912589 0.93 161 160.900822897571 0.099177102428655 2 0.571428571428571 1.71428571428571 -2 12.3133506824615 11 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +349810590.301066 161.096053241534 167.835810821561 "C11H12O" "O" "CHO" 11 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.088776789374 161.09609145726 -0.238715834800683 0.24 161 160.916171949319 0.0838280506807791 6 0.0909090909090909 1.09090909090909 5 12.3145242311615 12 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +24782884.66864 231.065176778024 368.281647499798 "C13H10O4" "O4" "CHO" 13 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.057900325864 231.06518526036 -0.0368704399535971 0.04 231 230.807167337393 0.192832662606719 9 0.307692307692308 0.769230769230769 5 17.6967622160154 17 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +181509423.841331 231.079787170668 187.891790206927 "C17H10O" "O" "CHO" 17 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.072510718508 231.08044139346 -2.84355045270194 2.84 231 230.821761415942 0.178238584057681 13 0.0588235294117647 0.588235294117647 12 17.6979357647154 18 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +39420245.1033279 231.080734007209 756.148899046154 "C17H10O" "O" "CHO" 17 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.073457555049 231.08044139346 1.27182749416655 1.27 231 230.822707195237 0.177292804762828 13 0.0588235294117647 0.588235294117647 12 17.6979357647154 18 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +132649920.638848 231.1226892 402.660799683661 "C11H18O5" "O5" "CHO" 11 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.11541274784 231.12270013786 -0.0475320615783708 0.05 231 230.864615540485 0.13538445951491 3 0.454545454545455 1.63636363636364 -2 17.7011864373615 16 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +50810961.2232014 231.123162543791 639.700048861037 "C11H18O5" "O5" "CHO" 11 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.115886091631 231.12270013786 2.00944810416836 2.01 231 230.865088355736 0.134911644263809 3 0.454545454545455 1.63636363636364 -2 17.7011864373615 16 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +164088726.604557 307.226076016633 401.517613364331 "C19H30O3" "O3" "CHO" 19 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.218799564473 307.22677127606 -2.2704661764513 2.27 307 306.883024635523 0.116975364477469 5 0.157894736842105 1.57894736842105 2 23.5553457556846 22 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +114425667.311645 309.081440849647 268.28122230223 "C11H16O10" "O10" "CHO" 11 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.074164397487 309.08162318556 -0.591857202152507 0.59 309 308.736317751589 0.263682248411044 4 0.909090909090909 1.45454545454545 -6 23.6980266718 21 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +27675145.2276471 309.13248723431 743.938601769665 "C16H20O6" "O6" "CHO" 16 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.12521078215 309.13326482396 -2.5236157989976 2.52 309 308.787307137403 0.21269286259718 7 0.375 1.25 1 23.7019991055231 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +163353655.493118 309.13321481086 546.400650204313 "C16H20O6" "O6" "CHO" 16 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.1259383587 309.13326482396 -0.162313826205215 0.16 309 308.788033901534 0.211966098465666 7 0.375 1.25 1 23.7019991055231 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +39505774.3778621 309.15436343529 178.202061645368 "C13H24O8" "O8" "CHO" 13 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.14708698313 309.15439419616 -0.0998252824819707 0.1 309 308.809158911221 0.190841088778598 2 0.615384615384615 1.84615384615385 -6 23.7036244418462 21 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +19832974.7602348 233.066196522789 146.101563821197 "C9H12O7" "O7" "CHO" 9 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.058920070629 233.06557919106 2.66023701567415 2.66 233 232.805952725635 0.194047274365033 4 0.777777777777778 1.33333333333333 -3 17.8506386722231 16 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +73117510.0259956 233.080933145151 419.489182833454 "C13H12O4" "O4" "CHO" 13 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.073656692991 233.08083532416 0.421508379629819 0.42 233 232.820672892953 0.179327107047214 8 0.307692307692308 0.923076923076923 4 17.8518122209231 17 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +20834468.2964544 233.101943416982 237.588441388601 "C10H16O6" "O6" "CHO" 10 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.094666964822 233.10196469636 -0.0916840453049349 0.09 233 232.841659704527 0.158340295473408 3 0.6 1.6 -3 17.8534375572462 16 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +465056915.098358 309.205434 639.081627470244 "C18H28O4" "O4" "CHO" 18 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.19815754784 309.20603583456 -1.95275197217666 1.95 309 308.860172450083 0.139827549917413 5 0.222222222222222 1.55555555555556 1 23.7075968755692 22 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +106145239.684739 233.137767293096 497.079485697109 "C11H20O5" "O5" "CHO" 11 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.130490840936 233.13835020166 -2.51112450532836 2.51 233 232.87744357938 0.122556420619532 2 0.454545454545455 1.81818181818182 -3 17.8562364422692 16 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +39632885.4382498 309.241918272961 658.979179180876 "C19H32O3" "O3" "CHO" 19 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.234641820801 309.24242133986 -1.63209072144423 1.63 309 308.896615984378 0.103384015621543 4 0.157894736842105 1.68421052631579 1 23.7103957605923 22 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +140331368.943965 233.153532445899 645.719225506473 "C15H20O2" "O2" "CHO" 15 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.146255993739 233.15360633476 -0.318285818109904 0.32 233 232.893191128673 0.10680887132699 6 0.133333333333333 1.33333333333333 4 17.8574099909692 17 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +69229086.9201508 233.174075740332 576.900631675484 "C12H24O4" "O4" "CHO" 12 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.166799288172 233.17473570696 -2.84263998999937 2.84 233 232.91371148428 0.0862885157200708 1 0.333333333333333 2 -3 17.8590353272923 16 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +22670613.6755034 233.189844144542 622.004308629929 "C16H24O" "O" "CHO" 16 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.182567692382 233.18999184006 -0.636118031871359 0.64 233 232.929462281349 0.0705377186510816 5 0.0625 1.5 4 17.8602088759923 17 1 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +26166796.5328439 233.189844604912 689.009973791326 "C16H24O" "O" "CHO" 16 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.182568152752 233.18999184006 -0.63413523753088 0.63 233 232.929462741205 0.0705372587951558 5 0.0625 1.5 4 17.8602088759923 17 1 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +25376705.6065294 235.096230632649 793.140473720792 "C13H14O4" "O4" "CHO" 13 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.088954180489 235.09648538796 -1.0882842033136 1.09 235 234.833720081272 0.166279918727582 7 0.307692307692308 1.07692307692308 3 18.0068622258308 17 0.9 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +240163667.751388 165.127220211145 523.482617082318 "C11H16O" "O" "CHO" 11 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.119943758985 165.12739158486 -1.04419798764492 1.04 165 164.942837681879 0.0571623181208452 4 0.0909090909090909 1.45454545454545 3 12.6246242409769 12 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +321858491.387769 167.069883439913 267.035989263785 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.062606987753 167.07027063806 -2.33163957870522 2.33 167 166.883331715531 0.116668284469 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +267275728.57463 311.1848304 620.978161370869 "C17H26O5" "O5" "CHO" 17 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.17755394784 311.18530039306 -1.51523878505116 1.52 311 310.837358638379 0.162641361620786 5 0.294117647058824 1.52941176470588 0 23.8598479954538 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +158462113.629742 311.185566428356 572.38008321783 "C17H26O5" "O5" "CHO" 17 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.178289976196 311.18530039306 0.857685094731804 0.86 311 310.838093844879 0.161906155120562 5 0.294117647058824 1.52941176470588 0 23.8598479954538 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +25511311.4222142 235.153665035859 552.858307077716 "C11H22O5" "O5" "CHO" 11 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.146388583699 235.15400026546 -1.43170946617684 1.43 235 234.891090352715 0.108909647285287 1 0.454545454545455 2 -4 18.0112864471769 16 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +20582162.6767591 167.085534268717 562.037251522815 "C13H10" "" "CH" 13 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.078257816557 167.08552677116 0.0451447232864865 0.05 167 166.89896506848 0.101034931520275 9 0 0.769230769230769 9 12.7752500245385 13 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +188523264.568547 311.221665 603.095722911071 "C18H30O4" "O4" "CHO" 18 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.21438854784 311.22168589836 -0.0673674747637897 0.07 311 310.874152108536 0.125847891464218 4 0.222222222222222 1.66666666666667 0 23.8626468804769 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +24301161.6106952 453.175976147158 447.145255853045 "C22H28O10" "O10" "CHO" 22 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.168699694998 453.17552356836 1.00090695873514 1 453 452.669955803706 0.330044196294011 9 0.454545454545455 1.27272727272727 -1 34.7821728550923 32 0.9 46 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +147357308.834517 167.142934262498 647.20651575035 "C11H18O" "O" "CHO" 11 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.135657810338 167.14304164866 -0.64637636143473 0.65 167 166.956300968915 0.0436990310851399 3 0.0909090909090909 1.63636363636364 2 12.7796742458846 12 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +127015330.645577 169.049393451754 225.490641593412 "C8H8O4" "O4" "CHO" 8 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.042116999594 169.04953519656 -0.84350761882489 0.84 169 168.860631388809 0.139368611191344 5 0.5 1 1 12.9263275957231 12 0.9 18 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +40193702.4863982 169.04939644615 707.609012359609 "C8H8O4" "O4" "CHO" 8 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.04211999399 169.04953519656 -0.825688285644524 0.83 169 168.860634379861 0.139365620138904 5 0.5 1 1 12.9263275957231 12 0.9 18 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +150903793.802494 237.075276506845 341.963652114747 "C12H12O5" "O5" "CHO" 12 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.068000054685 237.07574994646 -2.00552220079527 2.01 237 236.810556135165 0.189443864834686 7 0.416666666666667 1 2 18.1591133457154 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +479028587.07876 313.165444630826 495.809747120287 "C16H24O6" "O6" "CHO" 16 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.158168178666 313.16456495156 2.81805621534438 2.82 313 312.815761297661 0.18423870233886 5 0.375 1.5 -1 24.0120991153385 22 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +270614228.370818 313.200401821199 653.432820075635 "C17H28O5" "O5" "CHO" 17 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.193125369039 313.20095045686 -1.75735984032179 1.76 313 312.850679454523 0.14932054547694 4 0.294117647058824 1.64705882352941 -1 24.0148980003615 22 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +117528634.611138 313.200401821665 695.0185885 "C17H28O5" "O5" "CHO" 17 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.193125369505 313.20095045686 -1.75735834764585 1.76 313 312.850679454989 0.149320545011449 4 0.294117647058824 1.64705882352941 -1 24.0148980003615 22 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +143490271.579484 313.236850917603 656.565208372698 "C18H32O4" "O4" "CHO" 18 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.229574465443 313.23733596216 -1.55348691038548 1.55 313 312.88708785154 0.1129121484596 3 0.222222222222222 1.77777777777778 -1 24.0176968853846 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +102082199.704595 237.133085988785 279.620113742371 "C10H20O6" "O6" "CHO" 10 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.125809536625 237.13326482396 -0.757372416668237 0.76 237 236.868301066521 0.131698933478646 1 0.6 2 -5 18.1635375670615 16 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +27030894.4774987 171.064898239292 778.350805456706 "C8H10O4" "O4" "CHO" 8 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.057621787132 171.06518526036 -1.68778714525159 1.69 171 170.873885645695 0.126114354304804 4 0.5 1.25 0 13.0813776006308 12 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +231592693 315.180039594825 615.847168660012 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.172763142665 315.18021501536 -0.558356915487261 0.56 315 314.828106746926 0.171893253074245 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +26707395.1986092 171.080509850501 493.652820724188 "C12H10O" "O" "CHO" 12 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.073233398341 171.08044139346 0.402515079026845 0.4 171 170.88947982484 0.11052017516036 8 0.0833333333333333 0.833333333333333 7 13.0825511493308 13 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +25213465.6129754 171.080510166407 547.375720745937 "C12H10O" "O" "CHO" 12 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.073233714247 171.08044139346 0.404372548819628 0.4 171 170.889480140393 0.110519859607081 8 0.0833333333333333 0.833333333333333 7 13.0825511493308 13 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +363244779.88963 315.195056096973 248.782956595822 "C20H26O3" "O3" "CHO" 20 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.187779644813 315.19547114846 -1.32103001412492 1.32 315 314.843106481513 0.156893518486697 8 0.15 1.3 5 24.1683226689462 23 1 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +83845874.2163603 239.0765825642 296.4493099 "C8H14O8" "O8" "CHO" 8 14 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.06930611204 239.07614387716 1.84268626294963 1.84 239 238.809627516298 0.190372483702163 2 1 1.75 -6 18.3129898019231 16 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +20000077.7055132 171.116849302095 540.344512868388 "C13H14" "" "CH" 13 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.109572849935 171.11682689876 0.131699437215807 0.13 171 170.925778699477 0.0742213005226233 7 0 1.07692307692308 7 13.0853500343538 13 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +22260939.3101457 171.117149357344 486.051718942697 "C13H14" "" "CH" 13 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.109872905184 171.11682689876 1.89559005895227 1.9 171 170.926078419682 0.0739215803180002 7 0 1.07692307692308 7 13.0853500343538 13 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +45869913.3517057 171.137875509749 265.029387846885 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130599057589 171.13795627096 -0.4747012673944 0.47 171 170.94678142908 0.0532185709199382 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +49752446.7611134 171.137876913025 484.858728481678 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130600460865 171.13795627096 -0.466453035363237 0.47 171 170.946782830789 0.0532171692108534 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +64867274.1986474 171.137877229445 563.929029953629 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130600777285 171.13795627096 -0.464593169203447 0.46 171 170.946783146856 0.0532168531441641 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +141520223.290595 171.137877553161 620.281261165586 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130601101001 171.13795627096 -0.462690418359354 0.46 171 170.94678347021 0.053216529789637 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +21483386.2194604 171.174648144247 1100.85545254351 "C11H22O" "O" "CHO" 11 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.167371692087 171.17434177626 1.80039207242419 1.8 171 170.983513002926 0.0164869970741393 1 0.0909090909090909 2 0 13.0897742557 12 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +99256677.6137718 173.080595889975 183.103610179761 "C8H12O4" "O4" "CHO" 8 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.073319437815 173.08083532416 -1.39146606683244 1.39 173 172.887332550374 0.112667449625974 3 0.5 1.5 -1 13.2364276055385 12 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +101489125.502986 173.080901779109 266.609086698774 "C8H12O4" "O4" "CHO" 8 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.073625326949 173.08083532416 0.386200667769644 0.39 173 172.88763809795 0.11236190205048 3 0.5 1.5 -1 13.2364276055385 12 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +117011702.766555 173.095876488337 513.105728713638 "C12H12O" "O" "CHO" 12 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.088600036177 173.09609145726 -1.24917584862893 1.25 173 172.902596086283 0.0974039137165903 7 0.0833333333333333 1 6 13.2376011542385 13 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +51519009.6199719 173.095877135651 587.833470340927 "C12H12O" "O" "CHO" 12 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.088600683491 173.09609145726 -1.24541432817952 1.25 173 172.902596732875 0.0974032671254008 7 0.0833333333333333 1 6 13.2376011542385 13 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +122473365.644601 173.117269921729 457.983202335545 "C9H16O3" "O3" "CHO" 9 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.109993469569 173.11722082946 0.285237759906922 0.29 173 172.923965631577 0.0760343684234499 2 0.333333333333333 1.77777777777778 -1 13.2392264905615 12 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +86531399.5240729 173.117574854268 325.302313124964 "C9H16O3" "O3" "CHO" 9 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.110298402108 173.11722082946 2.05696469825049 2.06 173 172.924270223625 0.0757297763748284 2 0.333333333333333 1.77777777777778 -1 13.2392264905615 12 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +98786483.8330212 173.132248282129 494.508571679994 "C13H16" "" "CH" 13 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.124971829969 173.13247696256 -1.32857207497416 1.33 173 172.938927267006 0.0610727329944609 6 0 1.23076923076923 6 13.2404000392615 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +62629833.5414104 173.13224860212 559.321046185477 "C13H16" "" "CH" 13 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.12497214996 173.13247696256 -1.32671301054262 1.33 173 172.938927586639 0.0610724133607903 6 0 1.23076923076923 6 13.2404000392615 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +58133373.8010453 173.1328603 597.034025840017 "C13H16" "" "CH" 13 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.12558384784 173.13247696256 2.22707996942475 2.23 173 172.939538601492 0.060461398508096 6 0 1.23076923076923 6 13.2404000392615 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +202239051.974764 175.075546676806 340.793831383421 "C11H10O2" "O2" "CHO" 11 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.068270224646 175.07535601576 1.0953233794139 1.1 175 174.880055757334 0.119944242665611 7 0.181818181818182 0.909090909090909 5 13.3898522741231 13 1 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +119058373.781775 175.096375115537 198.861067783159 "C8H14O4" "O4" "CHO" 8 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.089098663377 175.09648538796 -0.633425204952692 0.63 175 174.900860938845 0.0991390611553697 2 0.5 1.75 -2 13.3914776104462 12 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +158158492.298737 175.096376532593 415.04188522267 "C8H14O4" "O4" "CHO" 8 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.089100080433 175.09648538796 -0.625285367886318 0.63 175 174.900862354318 0.0991376456816511 2 0.5 1.75 -2 13.3914776104462 12 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +25767350.0773913 243.085801134182 214.635242829603 "C11H14O6" "O6" "CHO" 11 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.078524682022 243.08631463256 -2.12120583057459 2.12 243 242.814369357008 0.185630642992095 5 0.545454545454545 1.27272727272727 -1 18.6214644754154 17 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +158655015.7 243.086820755952 487.821141289752 "C11H14O6" "O6" "CHO" 11 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.079544303792 243.08631463256 2.09073176114849 2.09 243 242.815387840259 0.18461215974088 5 0.545454545454545 1.27272727272727 -1 18.6214644754154 17 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +24514391.4376068 175.147998308558 316.301242819515 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.140721856398 175.14812702636 -0.739159690089292 0.74 175 174.952426488947 0.0475735110528888 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +146755087.996796 175.147999717578 566.063185899895 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.140723265418 175.14812702636 -0.731068411862183 0.73 175 174.952427896394 0.0475721036061998 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +123432047.973146 175.147999717724 537.524051582438 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.140723265564 175.14812702636 -0.731067573445842 0.73 175 174.95242789654 0.047572103460368 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +57300598.6 175.148310441846 480.076479927079 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.141033989686 175.14812702636 1.05325828047733 1.05 175 174.952738273704 0.0472617262956874 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +107904667.033785 177.039422752008 679.22765388621 "C6H8O6" "O6" "CHO" 6 8 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.032146299848 177.03936444116 0.331251133557244 0.33 177 176.841738950966 0.158261049033626 3 1 1.33333333333333 -3 13.5409298453077 12 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +220036945.373964 177.039738502911 611.316744984922 "C6H8O6" "O6" "CHO" 6 8 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.032462050751 177.03936444116 2.12495892325623 2.12 177 176.842054349299 0.157945650700896 3 1 1.33333333333333 -3 13.5409298453077 12 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +912501725.9 177.05459583337 323.126387792137 "C10H8O3" "O3" "CHO" 10 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.04731938121 177.05462057426 -0.1405354543268 0.14 177 176.85689508993 0.143104910069809 7 0.3 0.8 4 13.5421033940077 13 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +183010565.503997 177.090640294028 391.287641439995 "C11H12O2" "O2" "CHO" 11 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.083363841868 177.09100607956 -2.07734293592824 2.08 177 176.892899303021 0.10710069697862 6 0.181818181818182 1.09090909090909 4 13.5449022790308 13 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +46473114.0370035 177.090957255896 523.562339978632 "C11H12O2" "O2" "CHO" 11 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.083680803736 177.09100607956 -0.277275348740599 0.28 177 176.893215910967 0.106784089033056 6 0.181818181818182 1.09090909090909 4 13.5449022790308 13 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +320352268.890846 177.112147092172 479.197218246844 "C8H16O4" "O4" "CHO" 8 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.104870640012 177.11213545176 0.0660993188635575 0.07 177 176.914382086482 0.0856179135175523 1 0.5 2 -3 13.5465276153538 12 0.9 18 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +165763840.323861 177.127013874068 514.069110797027 "C12H16O" "O" "CHO" 12 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.119737421908 177.12739158486 -2.14462500063465 2.14 177 176.929232267997 0.07076773200302 5 0.0833333333333333 1.33333333333333 4 13.5477011640538 13 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +102741553.64397 177.127330536075 551.3099138 "C12H16O" "O" "CHO" 12 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.120054083915 177.12739158486 -0.346631650309378 0.35 177 176.929548576416 0.0704514235836484 5 0.0833333333333333 1.33333333333333 4 13.5477011640538 13 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +89379080.665226 177.127330871385 630.395186996378 "C12H16O" "O" "CHO" 12 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.120054419225 177.12739158486 -0.344727777846506 0.34 177 176.929548911352 0.0704510886480705 5 0.0833333333333333 1.33333333333333 4 13.5477011640538 13 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +35330048.1068321 177.1633986 623.304947830693 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.15612214784 177.16377709016 -2.14860633511993 2.15 177 176.965576366419 0.0344236335810422 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +41390516.0614209 177.163714368589 480.903419735464 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.156437916429 177.16377709016 -0.356056081402191 0.36 177 176.965891782418 0.0341082175820588 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +77637466.3417922 177.163715031585 605.673317012682 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.156438579425 177.16377709016 -0.352292402693533 0.35 177 176.965892444674 0.0341075553263579 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +35926202.0202333 177.163715381495 682.29791590898 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.156438929335 177.16377709016 -0.350306042687191 0.35 177 176.965892794193 0.0341072058070893 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +42432889.5386068 179.0702823 126.124717972286 "C10H10O3" "O3" "CHO" 10 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.06300584784 179.07027063806 0.0654933344392238 0.07 179 178.870330823044 0.129669176955758 6 0.3 1 3 13.6971533989154 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +70135159.3091399 179.070335262278 262.600314189759 "C10H10O3" "O3" "CHO" 10 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.063058810118 179.07027063806 0.362928832235536 0.36 179 178.870383726184 0.129616273815913 6 0.3 1 3 13.6971533989154 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +358399345.6 179.07060531447 361.483923618982 "C10H10O3" "O3" "CHO" 10 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.06332886231 179.07027063806 1.87953584893503 1.88 179 178.870653476833 0.129346523166618 6 0.3 1 3 13.6971533989154 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +200312048.907954 179.085113577331 176.468361964979 "C14H10" "" "CH" 14 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.077837125171 179.08552677116 -2.32029900906858 2.32 179 178.885145539638 0.114854460361556 10 0 0.714285714285714 10 13.6983269476154 14 1 30 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +79308064.1896676 327.14320523704 578.7216359 "C16H22O7" "O7" "CHO" 16 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.13592878488 327.14382951006 -1.9141497913551 1.91 327 326.777914211511 0.222085788489323 6 0.4375 1.375 -1 25.0874271583 23 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +33929713.839646 327.159087901286 762.517768078145 "C20H22O4" "O4" "CHO" 20 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.151811449126 327.15908564316 0.00692354277232969 0.01 327 326.793779141032 0.206220858968095 10 0.2 1.1 6 25.088600707 24 1 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +123785238.326766 179.14297825563 569.4815773693 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.13570180347 179.14304164866 -0.355869313944434 0.36 179 178.942945605721 0.0570543942792767 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +53441536.1165469 179.142978255892 535.368205265494 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.135701803732 179.14304164866 -0.355867843203824 0.36 179 178.942945605982 0.0570543940175696 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +38495866.6367734 179.142978948689 687.860542894354 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.135702496529 179.14304164866 -0.351978688738804 0.35 179 178.942946298006 0.0570537019941355 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +64460429.1873069 179.143301 706.291954409187 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.13602454784 179.14304164866 1.45591741298978 1.46 179 178.943267989712 0.0567320102884992 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +55171779.7356824 179.143301035373 715.350744421009 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.136024583213 179.14304164866 1.45611598570656 1.46 179 178.943268025045 0.0567319749549995 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +185928094.916209 181.049635523905 794.377502871597 "C9H8O4" "O4" "CHO" 9 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.042359071745 181.04953519656 0.557243004040863 0.56 181 180.847473883457 0.152526116543299 6 0.444444444444444 0.888888888888889 2 13.8494045188 13 0.9 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +87684265.8180305 249.148816119305 460.767246166077 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.141539667145 249.14852095706 1.18949147078442 1.19 249 248.870614325434 0.129385674565953 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +158641061.564314 249.169399166473 504.002040383533 "C12H24O5" "O5" "CHO" 12 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.162122714313 249.16965032926 -1.01209154819298 1.01 249 248.891174389388 0.108825610612286 1 0.416666666666667 2 -4 19.0894133751615 17 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +121968964.035363 329.159737818459 471.395517617284 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.152461366299 329.15947957386 0.78696529640219 0.79 329 328.792195114634 0.20780488536559 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +61395339.7724916 329.174962901292 385.375203611781 "C20H24O4" "O4" "CHO" 20 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.167686449132 329.17473570696 0.6923117095128 0.69 329 328.807403197004 0.192596802996093 9 0.2 1.2 5 25.2436507119077 24 1 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +353623630.054882 329.195002515318 631.622401526547 "C17H28O6" "O6" "CHO" 17 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.187726063158 329.19586507916 -2.62826356234262 2.63 329 328.827420434618 0.172579565382136 4 0.352941176470588 1.64705882352941 -2 25.2452760482308 23 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +30201903.5222842 181.158541822123 641.5670959 "C12H20O" "O" "CHO" 12 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.151265369963 181.15869171246 -0.832024891446555 0.83 181 180.956258575929 0.0437414240708165 3 0.0833333333333333 1.66666666666667 2 13.8578011738692 13 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +62610833.1319755 329.231874242463 658.436694891021 "C18H32O5" "O5" "CHO" 18 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.224597790303 329.23225058446 -1.14659900416457 1.15 329 328.864250990463 0.135749009537051 3 0.277777777777778 1.77777777777778 -2 25.2480749332538 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +101710219.893336 329.231874242637 693.760725029301 "C18H32O5" "O5" "CHO" 18 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.224597790477 329.23225058446 -1.14659847404615 1.15 329 328.864250990637 0.13574900936328 3 0.277777777777778 1.77777777777778 -2 25.2480749332538 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +40611893.6312276 183.080265933829 668.380999169441 "C13H10O" "O" "CHO" 13 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.072989481669 183.08044139346 -0.963677432379142 0.96 183 182.875836873324 0.124163126675825 9 0.0769230769230769 0.769230769230769 8 14.0056280724077 14 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +30009486.7650678 183.0805983 668.783943079033 "C13H10O" "O" "CHO" 13 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.07332184784 183.08044139346 0.861776664436486 0.86 183 182.876168868372 0.123831131627867 9 0.0769230769230769 0.769230769230769 8 14.0056280724077 14 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +68593804.9255498 183.10120921319 548.781324347459 "C10H14O3" "O3" "CHO" 10 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.09393276103 183.10157076566 -1.98552727438303 1.99 183 182.896756767232 0.103243232767653 4 0.3 1.4 1 14.0072534087308 13 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +1295029148.7285 183.101540976288 425.465634432286 "C10H14O3" "O3" "CHO" 10 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.094264524128 183.10157076566 -0.163593137242521 0.16 183 182.897088159881 0.102911840119305 4 0.3 1.4 1 14.0072534087308 13 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +382276993.61676 183.101541686054 537.622954066166 "C10H14O3" "O3" "CHO" 10 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.094265233894 183.10157076566 -0.159695342251206 0.16 183 182.897088868854 0.102911131145845 4 0.3 1.4 1 14.0072534087308 13 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +69586220.22 331.247553677299 594.115797271509 "C18H34O5" "O5" "CHO" 18 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.240277225139 331.24790064826 -1.0506621539925 1.05 331 330.877679699635 0.122320300365288 2 0.277777777777778 1.88888888888889 -3 25.4031249381615 23 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +154562393.106717 185.080360091284 216.28583336375 "C9H12O4" "O4" "CHO" 9 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.073083639124 185.08083532416 -2.58176191001858 2.58 185 184.873697707775 0.126302292225063 4 0.444444444444444 1.33333333333333 0 14.1595045286154 13 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +250135963.796113 185.080698695242 323.297057990766 "C9H12O4" "O4" "CHO" 9 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.073422243082 185.08083532416 -0.742252283544697 0.74 185 184.874035933645 0.125964066355266 4 0.444444444444444 1.33333333333333 0 14.1595045286154 13 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +34693844.926424 185.081036963993 383.199684514465 "C9H12O4" "O4" "CHO" 9 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.073760511833 185.08083532416 1.09542953017086 1.1 185 184.874373824682 0.12562617531816 4 0.444444444444444 1.33333333333333 0 14.1595045286154 13 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +155544713.472836 333.190374703384 583.322396562975 "C16H28O7" "O7" "CHO" 16 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.183098251224 333.19077970146 -1.21920133232763 1.22 333 332.818331354406 0.1816686455943 3 0.4375 1.75 -4 25.5525771730231 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +87750587.7988955 185.153365518928 530.019272600975 "C11H20O2" "O2" "CHO" 11 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.146089066768 185.15360633476 -1.30774339667647 1.31 185 184.946621616906 0.053378383093758 2 0.181818181818182 1.81818181818182 0 14.1651022986615 13 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +55770736.754425 185.15370431283 661.303285010504 "C11H20O2" "O2" "CHO" 11 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.14642786067 185.15360633476 0.532066090698407 0.53 185 184.946960032508 0.0530399674920545 2 0.181818181818182 1.81818181818182 0 14.1651022986615 13 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +20053806.3499105 185.15370575437 927.9974854 "C11H20O2" "O2" "CHO" 11 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.14642930221 185.15360633476 0.539894313302728 0.54 185 184.946961472438 0.0530385275616823 2 0.181818181818182 1.81818181818182 0 14.1651022986615 13 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +175469499.849053 187.060281671329 130.280171473231 "C8H10O5" "O5" "CHO" 8 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.053005219169 187.06009988266 0.977079992856789 0.98 187 186.851408489696 0.148591510304129 4 0.625 1.25 -1 14.3117556485 13 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +23869581.9170081 187.0756398 466.095381 "C12H10O2" "O2" "CHO" 12 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.06836334784 187.07535601576 1.52516115523875 1.53 187 186.866749469343 0.133250530656795 8 0.166666666666667 0.833333333333333 6 14.3129291972 14 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +85917318.58 187.096242074815 349.635162114976 "C9H14O4" "O4" "CHO" 9 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.088965622655 187.09648538796 -1.30750979345827 1.31 187 186.887328739474 0.112671260525929 3 0.444444444444444 1.55555555555556 -1 14.3145545335231 13 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +137732425.286826 187.096584719501 275.494993884081 "C9H14O4" "O4" "CHO" 9 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.089308267341 187.09648538796 0.533784245496757 0.53 187 186.88767100156 0.112328998440034 3 0.444444444444444 1.55555555555556 -1 14.3145545335231 13 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +108329239.797797 187.096585874517 429.798991594445 "C9H14O4" "O4" "CHO" 9 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.089309422357 187.09648538796 0.539991025277949 0.54 187 186.887672155286 0.112327844713747 3 0.444444444444444 1.55555555555556 -1 14.3145545335231 13 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +276404808.595968 187.111354631899 152.067814465545 "C13H14O" "O" "CHO" 13 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.104078179739 187.11174152106 -2.07888599105906 2.08 187 186.902424421742 0.0975755782581871 7 0.0769230769230769 1.07692307692308 6 14.3157280822231 14 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +64729771.7937871 187.132650641276 600.311240895083 "C10H18O3" "O3" "CHO" 10 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.125374189116 187.13287089326 -1.1833528069418 1.18 187 186.923696651805 0.0763033481954949 2 0.3 1.8 -1 14.3173534185462 13 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +249066153.620675 187.13299380092 547.881909516666 "C10H18O3" "O3" "CHO" 10 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.12571734876 187.13287089326 0.660347542244685 0.66 187 186.924039428273 0.0759605717266254 2 0.3 1.8 -1 14.3173534185462 13 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +89345408.79 189.054862134823 526.475171182285 "C11H8O3" "O3" "CHO" 11 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.047585682663 189.05462057426 1.28457146687948 1.28 189 188.843761786826 0.156238213174419 8 0.272727272727273 0.727272727272727 5 14.4651803170846 14 1 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +63573412.2698341 189.075706307476 159.140435764443 "C8H12O5" "O5" "CHO" 8 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.068429855316 189.07574994646 -0.232037796263614 0.23 189 188.864582684689 0.135417315310832 3 0.625 1.5 -2 14.4668056534077 13 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +162306180.525514 189.09044750283 541.037677818399 "C12H12O2" "O2" "CHO" 12 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.08317105067 189.09100607956 -2.96983896482802 2.97 189 188.879307419893 0.12069258010726 7 0.166666666666667 1 5 14.4679792021077 14 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +39959220.9222215 255.122433514189 658.987958219062 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115157062029 255.12270013786 -1.04922380093254 1.05 255 254.837561525769 0.162438474230896 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +912529724.020369 189.112081938728 496.359929989364 "C9H16O4" "O4" "CHO" 9 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.104805486568 189.11213545176 -0.284485193494468 0.28 189 188.900917698586 0.0990823014136311 2 0.444444444444444 1.77777777777778 -2 14.4696045384308 13 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +132794541.042587 189.112429745231 300.751993611608 "C9H16O4" "O4" "CHO" 9 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.105153293071 189.11213545176 1.56451572882809 1.56 189 188.901265116726 0.0987348832744885 2 0.444444444444444 1.77777777777778 -2 14.4696045384308 13 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +324448659.218895 189.127435633917 449.428145 "C13H16O" "O" "CHO" 13 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.120159181757 189.12739158486 0.234153836577311 0.23 189 188.916254249702 0.0837457502978509 6 0.0769230769230769 1.23076923076923 5 14.4707780871308 14 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +23123217.0732313 189.14837971364 344.729953492179 "C10H20O3" "O3" "CHO" 10 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.14110326148 189.14852095706 -0.750731326483951 0.75 189 188.937174943079 0.0628250569213833 1 0.3 2 -2 14.4724034234538 13 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +101041741.232082 189.148380502661 456.37442202229 "C10H20O3" "O3" "CHO" 10 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.141104050501 189.14852095706 -0.746537550690195 0.75 189 188.937175731219 0.0628242687813838 1 0.3 2 -2 14.4724034234538 13 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +52272673.3848668 191.055028080515 161.772962904138 "C7H10O6" "O6" "CHO" 7 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.047751628355 191.05501450496 0.0714323367227086 0.07 191 190.841694329354 0.15830567064603 3 0.857142857142857 1.42857142857143 -3 14.6190567732923 13 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +96028582.3243489 257.101317993588 413.215250754874 "C12H16O6" "O6" "CHO" 12 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.094041541428 257.10196469636 -2.5252550511568 2.53 257 256.81423636508 0.185763634920136 5 0.5 1.33333333333333 -1 19.6995914034 18 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +67634925.9743873 343.0446095 271.55433605433 "C17H10O8" "O8" "CHO" 17 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.03733304784 343.04484374956 -0.684865473455804 0.68 343 342.661562824414 0.338437175585909 13 0.470588235294118 0.588235294117647 5 26.3105820998 25 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +131698366.38028 343.060810161849 306.303104729377 "C21H10O5" "O5" "CHO" 21 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.053533709689 343.06009988266 2.0765146944482 2.08 343 342.677745396459 0.322254603540614 17 0.238095238095238 0.476190476190476 12 26.3117556485 26 1 44 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +141328241.046816 343.101742947235 451.159273770574 "C15H18O9" "O9" "CHO" 15 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.094466495075 343.10235862706 -1.79973628716343 1.8 343 342.718632475931 0.281367524068514 7 0.6 1.2 -2 26.3150063211462 24 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +34597475.9716804 343.138415409358 331.43965183015 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.131138957198 343.13874413236 -0.960809948451312 0.96 343 342.755263989256 0.244736010744305 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +21225097.3874204 191.127695772814 320.254485818984 "C9H18O4" "O4" "CHO" 9 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.120419320654 191.12778551556 -0.472031075385772 0.47 191 190.914280880259 0.0857191197414409 1 0.444444444444444 2 -3 14.6246545433385 13 0.9 20 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +306047533 191.142944475175 499.985852991097 "C13H18O" "O" "CHO" 13 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.135668023015 191.14304164866 -0.511074465926227 0.51 191 190.929512555782 0.0704874442177186 5 0.0769230769230769 1.38461538461538 4 14.6258280920385 14 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +25661012.3479961 193.03419465889 570.479752234975 "C6H8O7" "O7" "CHO" 6 8 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.02691820673 193.03427906346 -0.439545511596473 0.44 193 192.818650952646 0.181349047353507 3 1.16666666666667 1.33333333333333 -4 14.7713078931769 13 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +101367721.15723 343.175951682021 606.197914695425 "C17H26O7" "O7" "CHO" 17 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.168675229861 343.17512963766 2.40245358643881 2.4 343 342.792758348581 0.207241651418713 5 0.411764705882353 1.52941176470588 -2 26.3206040911923 24 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +594443514.053135 343.210931027628 371.977404956547 "C18H30O6" "O6" "CHO" 18 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.203654575468 343.21151514296 -1.70692312643832 1.71 343 342.827698635939 0.172301364061468 4 0.333333333333333 1.66666666666667 -2 26.3234029762154 24 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +106525627.727393 259.153722759661 517.057639096955 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.146446307501 259.15400026546 -1.07499368286033 1.07 259 258.864349397656 0.135650602344242 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +133248631.117119 259.153722759835 470.910302282452 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.146446307675 259.15400026546 -1.07499300883249 1.07 259 258.86434939783 0.135650602170472 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +91159620.9835058 259.15372323861 576.228193508224 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.14644678645 259.15400026546 -1.07313834250709 1.07 259 258.86434987607 0.135650123930077 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +85195142.5113553 259.153723238901 583.835925394186 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.146446786741 259.15400026546 -1.07313721509038 1.07 259 258.864349876361 0.135650123639323 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +56030460.3468457 285.082127290856 184.687760319344 "C9H16O10" "O10" "CHO" 9 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.074850838696 285.08162318556 1.77455094865577 1.77 285 284.763802040718 0.236197959282379 2 1.11111111111111 1.77777777777778 -8 21.8518728256462 19 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +66824842.5 193.158416876848 534.08724134766 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151140424688 193.15869171246 -1.43030955421999 1.43 193 192.942734462966 0.0572655370338282 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +52283892.8636436 193.158777480649 603.228373770017 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151501028489 193.15869171246 0.446357111635054 0.45 193 192.943094664114 0.0569053358862561 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +24158813.4295672 193.158778623119 799.70337448269 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151502170959 193.15869171246 0.45230278190382 0.45 193 192.943095805308 0.0569041946919526 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +39856366.0920485 193.159138101845 652.886061866422 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151861649685 193.15869171246 2.32310726088107 2.32 193 192.943454882637 0.0565451173631004 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +35684879.0143421 195.050484057154 192.843487962193 "C6H10O7" "O7" "CHO" 6 10 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.043207604994 195.04992912726 2.85982643173901 2.86 195 194.832688944156 0.167311055844294 2 1.16666666666667 1.66666666666667 -5 14.9263578980846 13 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +119040375.056861 261.148075184002 553.646211268833 "C16H20O3" "O3" "CHO" 16 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.140798731842 261.14852095706 -1.71358379837919 1.71 261 260.856474910263 0.143525089737011 7 0.1875 1.25 4 20.0108649619154 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +99605443.83 261.148641982929 603.541433667251 "C16H20O3" "O3" "CHO" 16 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.141365530769 261.14852095706 0.465231159119238 0.47 261 260.857041076297 0.142958923702736 7 0.1875 1.25 4 20.0108649619154 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +61288745.6339155 261.169596552654 589.256127523527 "C13H24O5" "O5" "CHO" 13 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.162320100494 261.16965032926 -0.206704052861045 0.21 261 260.877972247963 0.122027752037468 2 0.384615384615385 1.84615384615385 -3 20.0124902982385 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +216420241.154642 195.101305796369 393.632255338758 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094029344209 195.10157076566 -1.36515941219305 1.37 195 194.883453935363 0.116546064637333 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +188419268.263884 195.101306595016 470.057621588623 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094030142856 195.10157076566 -1.36104466372816 1.36 195 194.883454733118 0.116545266882099 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +112490834.688921 195.101306955531 563.177702590349 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094030503371 195.10157076566 -1.35918723687139 1.36 195 194.88345509323 0.116544906769661 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +34956784.6603303 195.101673011887 590.726382842858 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094396559727 195.10157076566 0.526786083470612 0.53 195 194.883820740845 0.116179259155473 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +22444632.9752297 263.127158569519 524.091789663732 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.119882117359 263.12778551556 -2.39182940237487 2.39 263 262.833348433591 0.166651566408575 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +160957215.059434 263.1271586 479.294330677274 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.11988214784 263.12778551556 -2.39171311570245 2.39 263 262.833348464038 0.166651535961648 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +98687587.2649183 263.127731809573 541.748346 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.120455357413 263.12778551556 -0.20489048413486 0.2 263 262.83392103356 0.166078966439557 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +20318376.5842127 195.174098672467 478.723635492621 "C13H22O" "O" "CHO" 13 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.166822220307 195.17434177626 -1.25203569907944 1.25 195 194.956165530285 0.0438344697150796 3 0.0769230769230769 1.69230769230769 2 14.9359281018538 14 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +46616216.9502507 195.174464925586 539.876853208591 "C13H22O" "O" "CHO" 13 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.167188473426 195.17434177626 0.63424375124747 0.63 195 194.956531374442 0.0434686255575798 3 0.0769230769230769 1.69230769230769 2 14.9359281018538 14 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +49255249.9217599 197.080339332179 199.575437176967 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073062880019 197.08083532416 -2.52962836264469 2.53 197 196.860277664647 0.13972233535327 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +116773273.210649 197.080710976176 266.714963737838 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073434524016 197.08083532416 -0.634190880139342 0.63 197 196.860648893663 0.139351106337301 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +163410080.852839 197.080711370722 336.756270753007 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073434918562 197.08083532416 -0.632178642881782 0.63 197 196.860649287768 0.139350712231817 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +113426326.141958 197.080711785411 397.104243105918 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073435333251 197.08083532416 -0.63006367376697 0.63 197 196.860649701994 0.139350298005866 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +70675416.8617558 197.080712592218 479.689570275307 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073436140058 197.08083532416 -0.625948850746787 0.63 197 196.8606505079 0.139349492099768 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +82384172.3425496 263.200487843713 662.7254354 "C17H26O2" "O2" "CHO" 17 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.193211391553 263.20055652616 -0.261953566992898 0.26 263 262.906595827663 0.0934041723372161 5 0.117647058823529 1.52941176470588 3 20.1687138518462 19 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +22935621.8636681 264.997950105301 301.123453 "C11H4O8" "O8" "CHO" 11 4 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 263.990673653141 264.99789355816 0.214201283066556 0.21 265 264.702051026832 0.297948973168275 10 0.727272727272727 0.363636363636364 2 20.3069705466154 19 0.9 24 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +40588967.022738 265.048897201862 169.308515724861 "C16H8O4" "O4" "CHO" 16 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.041620749702 265.04953519656 -2.41626564840911 2.42 265 264.75294123541 0.247058764590406 13 0.25 0.5 9 20.3109429803385 20 1 34 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +68506575.6587014 197.153501295288 578.190073420853 "C12H20O2" "O2" "CHO" 12 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.146224843128 197.15360633476 -0.535516154276825 0.54 197 196.933357934454 0.0666420655458637 3 0.166666666666667 1.66666666666667 1 15.0881792217385 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +59925115.377994 197.153501667965 645.51245937751 "C12H20O2" "O2" "CHO" 12 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.146225215805 197.15360633476 -0.533616157514563 0.53 197 196.933358306715 0.0666416932850211 3 0.166666666666667 1.66666666666667 1 15.0881792217385 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +130850312.847297 197.1535020573 697.028510939913 "C12H20O2" "O2" "CHO" 12 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.14622560514 197.15360633476 -0.531631234316889 0.53 197 196.933358695615 0.066641304384774 3 0.166666666666667 1.66666666666667 1 15.0881792217385 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +38140943.4304998 197.189594388953 663.60434963523 "C13H24O" "O" "CHO" 13 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.182317936793 197.18999184006 -2.02592726595045 2.03 197 196.969410726248 0.0305892737517013 2 0.0769230769230769 1.84615384615385 1 15.0909781067615 14 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +64423692.5828482 199.059863859595 260.401109956204 "C9H10O5" "O5" "CHO" 9 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.052587407435 199.06009988266 -1.19171916951559 1.19 199 198.837591837291 0.162408162708829 5 0.555555555555556 1.11111111111111 0 15.2348325715769 14 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +24753251.1066146 357.060732947838 300.535125332901 "C18H12O8" "O8" "CHO" 18 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.053456495678 357.06049381336 0.671625211494203 0.67 357 356.662035743596 0.33796425640395 13 0.444444444444444 0.666666666666667 5 27.3887090277846 26 0.9 38 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +32959534.0523894 357.080583043352 391.523786855691 "C15H16O10" "O10" "CHO" 15 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.073306591192 357.08162318556 -2.92114626033883 2.92 357 356.681863674316 0.318136325683952 8 0.666666666666667 1.06666666666667 -2 27.3903343641077 25 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +41577484.59 357.117711213673 503.171117183942 "C16H20O9" "O9" "CHO" 16 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.110434761513 357.11800869086 -0.835350941675658 0.84 357 356.71895038699 0.281049613009657 7 0.5625 1.25 -2 27.3931332491308 25 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +20373907.5938803 357.133108953088 702.760855442279 "C20H20O6" "O6" "CHO" 20 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.125832500928 357.13326482396 -0.437684823080732 0.44 357 356.734330933152 0.265669066847977 11 0.3 1 5 27.3943067978308 26 0.9 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +72037708.1539822 357.169338726745 756.996110826962 "C21H24O5" "O5" "CHO" 21 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.162062274585 357.16965032926 -0.874889686355702 0.87 357 356.77052025232 0.229479747679932 10 0.238095238095238 1.14285714285714 5 27.3971056828538 26 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +230359046.746932 265.215744023371 299.089839109936 "C17H28O2" "O2" "CHO" 17 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.208467571211 265.21620658996 -1.75076368018746 1.75 265 264.919601754267 0.0803982457329084 4 0.117647058823529 1.64705882352941 2 20.3237638567538 19 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +46681761.2472686 265.252841444825 726.748450668868 "C18H32O" "O" "CHO" 18 32 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.245564992665 265.25259209526 0.943628193082921 0.94 265 264.956657752409 0.0433422475911129 3 0.0555555555555556 1.77777777777778 2 20.3265627417769 19 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +53026012.2938136 199.168827191644 691.0287488 "C12H22O2" "O2" "CHO" 12 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.161550739484 199.16925639856 -2.16594447514382 2.17 199 198.94643349991 0.0535665000898291 2 0.166666666666667 1.83333333333333 0 15.2432292266462 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +60073951.7495473 199.169204374221 661.200767398167 "C12H22O2" "O2" "CHO" 12 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.161927922061 199.16925639856 -0.262534481492313 0.26 199 198.946810261322 0.0531897386782703 2 0.166666666666667 1.83333333333333 0 15.2432292266462 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +34707392.7894407 199.169205565725 855.6746479 "C12H22O2" "O2" "CHO" 12 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.161929113565 199.16925639856 -0.256521700349995 0.26 199 198.946811451495 0.0531885485047212 2 0.166666666666667 1.83333333333333 0 15.2432292266462 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +58335579.0734427 201.054443621987 543.122009116493 "C12H8O3" "O3" "CHO" 12 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.047167169827 201.05462057426 -0.884552755863889 0.88 201 200.829944434102 0.170055565898281 9 0.25 0.666666666666667 6 15.3882572401615 15 1 26 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +104908534.957429 201.075265940876 201.50386279658 "C9H12O5" "O5" "CHO" 9 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.067989488716 201.07574994646 -2.4192055173359 2.42 201 200.850743502603 0.149256497396578 4 0.555555555555556 1.33333333333333 -1 15.3898825764846 14 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +146374914.521394 267.144043007651 143.606349019739 "C11H22O7" "O7" "CHO" 11 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.136766555491 267.14382951006 0.802210058266383 0.8 267 266.845747582675 0.154252417325324 1 0.636363636363636 2 -6 20.4720425429154 18 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +523083598.396514 267.158694267095 588.2485865 "C15H22O4" "O4" "CHO" 15 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.151417814935 267.15908564316 -1.47050152211797 1.47 267 266.860382482391 0.139617517608599 5 0.266666666666667 1.46666666666667 1 20.4732160916154 19 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +160360350.520291 267.195614523553 588.497625463138 "C16H26O3" "O3" "CHO" 16 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.188338071393 267.19547114846 0.538622743685577 0.54 267 266.897261513361 0.102738486638771 4 0.1875 1.625 1 20.4760149766385 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +299911872.477299 267.1962006 629.962539895542 "C16H26O3" "O3" "CHO" 16 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.18892414784 267.19547114846 2.7403527112613 2.74 267 266.89784693539 0.102153064609922 4 0.1875 1.625 1 20.4760149766385 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +68638204.4721134 201.127530486583 468.350589929416 "C14H16O" "O" "CHO" 14 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.120254034423 201.12739158486 0.69409127864416 0.69 201 200.902949689252 0.0970503107482159 7 0.0714285714285714 1.14285714285714 6 15.3938550102077 15 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +161432247.744808 201.148202647562 484.865403804337 "C11H20O3" "O3" "CHO" 11 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.140926195402 201.14852095706 -1.59042682612788 1.59 201 200.923598767511 0.0764012324888483 2 0.272727272727273 1.81818181818182 -1 15.3954803465308 14 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +108919164.550995 203.070218744671 418.939038656056 "C12H10O3" "O3" "CHO" 12 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.062942292511 203.07027063806 -0.256817942096159 0.26 203 202.843468724276 0.156531275724376 8 0.25 0.833333333333333 5 15.5433072450692 15 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +119142015.463902 203.091188340503 261.359766095941 "C9H14O5" "O5" "CHO" 9 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.083911888343 203.09140001026 -1.04743497385231 1.05 203 202.86441490527 0.135585094730402 3 0.555555555555556 1.55555555555556 -2 15.5449325813923 14 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +88142895.4151489 361.184761674803 587.358897391807 "C17H28O8" "O8" "CHO" 17 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.177485222643 361.18569432376 -2.58941492814851 2.59 361 360.781459543242 0.218540456757864 4 0.470588235294118 1.64705882352941 -4 27.7060321439692 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +638861629.351148 269.174623642775 659.407655877416 "C15H24O4" "O4" "CHO" 15 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.167347190615 269.17473570696 -0.417889001797121 0.42 269 268.874060853321 0.125939146678945 4 0.266666666666667 1.6 0 20.6282660965231 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +38636418.9795312 269.189441153459 548.244455204438 "C19H24O" "O" "CHO" 19 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.182164701299 269.18999184006 -2.05340501153639 2.05 269 268.88886181864 0.111138181359763 8 0.0526315789473684 1.26315789473684 7 20.6294396452231 20 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +34787813.5711095 269.189441662374 587.920377 "C19H24O" "O" "CHO" 19 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.182165210214 269.18999184006 -2.05150736080729 2.05 269 268.888862326987 0.111137673012934 8 0.0526315789473684 1.26315789473684 7 20.6294396452231 20 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +25057828.0730095 205.049879260367 441.740553989843 "C11H8O4" "O4" "CHO" 11 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.042602808207 205.04953519656 1.68623514032023 1.69 205 204.820918733354 0.179081266645653 8 0.363636363636364 0.727272727272727 4 15.6955583649538 15 1 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +102562977.431735 205.085738556457 386.446023339119 "C12H12O3" "O3" "CHO" 12 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.078462104297 205.08592070186 -0.892526340792066 0.89 205 204.856737988634 0.143262011366033 7 0.25 1 4 15.6983572499769 15 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +43556549.4586266 205.085739395504 509.453986950212 "C12H12O3" "O3" "CHO" 12 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.078462943344 205.08592070186 -0.888414942944934 0.89 205 204.856738826744 0.143261173255922 7 0.25 1 4 15.6983572499769 15 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +92228815.2568331 205.085741375682 794.150402331336 "C12H12O3" "O3" "CHO" 12 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.078464923522 205.08592070186 -0.878711911453422 0.88 205 204.856740804711 0.143259195288977 7 0.25 1 4 15.6983572499769 15 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +402090523.272683 205.122003913835 467.921777438993 "C13H16O2" "O2" "CHO" 13 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.114727461675 205.12230620716 -1.48099712728122 1.48 205 204.89296285179 0.107037148210054 6 0.153846153846154 1.23076923076923 4 15.701156135 15 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +225794026.105789 205.143291812027 467.630911643978 "C10H20O4" "O4" "CHO" 10 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.136015359867 205.14343557936 -0.704272260634763 0.7 205 204.914226979725 0.0857730202753544 1 0.4 2 -3 15.7027814713231 14 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +52116534.0735626 205.158277263762 724.601578726955 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.151000811602 205.15869171246 -2.03010857833722 2.03 205 204.92919569857 0.0708043014296322 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +42345267.7779147 205.158670797058 615.6580458 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.151394344898 205.15869171246 -0.102450449018158 0.1 205 204.929588792444 0.0704112075564183 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +77269012.9304935 205.15867079764 616.592161533885 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.15139434548 205.15869171246 -0.102447598095551 0.1 205 204.929588793025 0.0704112069750522 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +131532423.08988 205.158671202293 678.739307433692 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.151394750133 205.15869171246 -0.100465475849853 0.1 205 204.929589197226 0.070410802773921 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +107512109.898926 207.065405522783 391.903681031908 "C11H10O4" "O4" "CHO" 11 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.058129070623 207.06518526036 1.06893343151703 1.07 207 206.83419444114 0.165805558860143 7 0.363636363636364 0.909090909090909 3 15.8506083698615 15 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +39821345.8007275 271.226049458266 810.6785914 "C16H30O3" "O3" "CHO" 16 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.218773006106 271.22677127606 -2.67123481450825 2.67 271 270.92319602842 0.076803971580091 2 0.1875 1.875 -1 20.7861149864538 19 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +46673043.649049 273.096801618972 171.979658158088 "C12H16O7" "O7" "CHO" 12 16 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.089525166812 273.09687931866 -0.285566627229289 0.29 273 272.791859290551 0.208140709449253 5 0.583333333333333 1.33333333333333 -2 20.9299694512692 19 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +93127271.1876855 207.122593741018 370.939351640217 "C9H18O5" "O5" "CHO" 9 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.115317288858 207.12270013786 -0.516200558984943 0.52 207 206.891318802499 0.108681197500516 1 0.555555555555556 2 -4 15.8550325912077 14 0.9 20 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +181566239.443917 367.101864488525 304.193896980526 "C17H18O9" "O9" "CHO" 17 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.094588036365 367.10235862706 -1.34975645945954 1.35 367 366.691955267101 0.308044732898622 9 0.529411764705882 1.05882352941176 0 28.1611601673 26 0.9 36 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +146241796.68688 367.175497511433 481.609991711358 "C19H26O7" "O7" "CHO" 19 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.168221059273 367.17512963766 1.00465783706916 1 367 366.765506070718 0.234493929281825 7 0.368421052631579 1.36842105263158 0 28.1667579373462 26 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +99490821.68 273.205847617233 604.236941486458 "C15H28O4" "O4" "CHO" 15 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.198571165073 273.20603583456 -0.691470664866251 0.69 273 272.900783527076 0.0992164729240699 2 0.266666666666667 1.86666666666667 -2 20.9383661063385 19 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +76770052.1551255 273.22099917518 701.301977228423 "C19H28O" "O" "CHO" 19 28 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.21372272302 273.22129196766 -1.07559779514036 1.08 273 272.915918166658 0.0840818333420543 6 0.0526315789473684 1.47368421052632 5 20.9395396550385 20 1 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +79823818.6958271 275.091037046468 455.888866454442 "C15H14O5" "O5" "CHO" 15 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.083760594308 275.09140001026 -1.32428054547529 1.32 275 274.783867936953 0.216132063047269 9 0.333333333333333 0.933333333333333 4 21.0833941198538 20 0.9 32 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +163569628.795318 207.173806140478 778.8869897 "C14H22O" "O" "CHO" 14 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.166529688318 207.17434177626 -2.59807342545042 2.6 207 206.942474017737 0.0575259822632574 4 0.0714285714285714 1.57142857142857 3 15.8590050249308 15 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +56224339.934727 275.127165415726 527.1060224 "C16H18O4" "O4" "CHO" 16 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.119888963566 275.12778551556 -2.26214827517147 2.26 275 274.819955964951 0.18004403504915 8 0.25 1.125 4 21.0861930048769 20 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +68294477.6113937 209.044265184133 237.124249409052 "C10H8O5" "O5" "CHO" 10 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.036988731973 209.04444981886 -0.887509130686923 0.89 209 208.810844490114 0.189155509886319 7 0.5 0.8 2 16.0028594897462 15 0.9 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +21435287.950198 275.164524267354 570.428371401183 "C17H22O3" "O3" "CHO" 17 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.157247815194 275.16417102086 1.28848132528283 1.29 275 274.857273101351 0.142726898648561 7 0.176470588235294 1.29411764705882 4 21.0889918899 20 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +68984374.3016104 209.066167372707 263.756142790031 "C7H12O7" "O7" "CHO" 7 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.058890920547 209.06557919106 2.82699597407883 2.83 209 208.832722222508 0.167277777491734 2 1 1.71428571428571 -5 16.0044848260692 14 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +40978122.9694206 369.169078012127 670.857667536735 "C22H24O5" "O5" "CHO" 22 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.161801559967 369.16965032926 -1.5545261093543 1.55 369 368.756860521615 0.243139478384705 11 0.227272727272727 1.09090909090909 6 28.3201826059308 27 1 46 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +25366956.4332936 369.174784632822 344.612280233247 "C15H28O10" "O10" "CHO" 15 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.167508180662 369.17552356836 -2.00706341951824 2.01 369 368.762560770247 0.237439229753306 2 0.666666666666667 1.86666666666667 -8 28.3206343935538 25 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +25827799.8242038 227.199975310126 735.503853389718 "C14H26O2" "O2" "CHO" 14 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.192698857966 227.20055652616 -2.56956142672768 2.57 227 226.946281787984 0.0537182120155819 2 0.142857142857143 1.85714285714286 0 17.3994830826154 16 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +358016339.728053 369.2261934 649.150666453537 "C20H32O6" "O6" "CHO" 20 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.21891694784 369.22716520676 -2.63920921838364 2.64 369 368.813912133936 0.186087866064042 5 0.3 1.6 -1 28.3246068272769 26 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +58551000.709083 371.169338777584 520.472425520938 "C18H26O8" "O8" "CHO" 18 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.162062325424 371.17004425996 -1.90587433928578 1.91 371 370.754887778032 0.245112221967872 6 0.444444444444444 1.44444444444444 -2 28.4740590621385 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +79919824.7237241 371.169339464419 550.7375141 "C18H26O8" "O8" "CHO" 18 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.162063012259 371.17004425996 -1.90401883767753 1.9 371 370.7548884641 0.245111535899809 6 0.444444444444444 1.44444444444444 -2 28.4740590621385 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +146655425.446417 229.085694816875 527.82043073172 "C14H12O3" "O3" "CHO" 14 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.078418364715 229.08592070186 -0.990382985962434 0.99 229 228.829895683486 0.170104316514056 9 0.214285714285714 0.857142857142857 6 17.5445110961308 17 1 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +449357761.683002 371.242277677745 663.623620386627 "C20H34O6" "O6" "CHO" 20 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.235001225585 371.24281527056 -1.45203131319821 1.45 371 370.827745233966 0.172254766034428 4 0.3 1.7 -2 28.4796568321846 26 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +23368995.118415 371.315242428928 961.680678309249 "C22H42O4" "O4" "CHO" 22 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.307965976768 371.31558628116 -0.92855748075937 0.93 371 370.900628512056 0.0993714879444383 2 0.181818181818182 1.90909090909091 -2 28.4852546022308 26 0.9 46 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +218451883.217759 373.1491438 345.041589856661 "C17H24O9" "O9" "CHO" 17 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.14186734784 373.14930881846 -0.443428902991553 0.44 373 372.732482132473 0.267517867526692 6 0.529411764705882 1.41176470588235 -3 28.6263101820231 26 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +56888622.4572788 209.15340895383 363.246933271392 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.14613250167 209.15360633476 -0.948280554848237 0.95 209 208.919866388902 0.0801336110976081 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +64406547.3757116 209.153409809934 501.296668655706 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146133357774 209.15360633476 -0.944167555932363 0.94 209 208.91986724405 0.0801327559495348 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +75479094.8025652 209.153409810341 478.536377563921 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146133358181 209.15360633476 -0.944165600578897 0.94 209 208.919867244457 0.0801327555429907 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +59697722.3276611 209.153410196832 538.893028706297 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146133744672 209.15360633476 -0.942308773581392 0.94 209 208.919867630516 0.0801323694835503 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +60692844.6513381 209.153410592301 588.487235180459 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146134140141 209.15360633476 -0.94040881343261 0.94 209 208.919868025544 0.0801319744561511 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +76287092.3270738 209.153411005601 646.563770812285 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146134553441 209.15360633476 -0.938423187372326 0.94 209 208.919868438382 0.0801315616176339 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +39378925.315382 209.153411005834 685.223531326954 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146134553674 209.15360633476 -0.938422067959789 0.94 209 208.919868438615 0.0801315613849169 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +30959969.1419188 209.189946592555 743.383461332058 "C14H24O" "O" "CHO" 14 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.182670140395 209.18999184006 -0.21734520442631 0.22 209 208.956363229374 0.0436367706264207 3 0.0714285714285714 1.71428571428571 2 16.0140550298385 15 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +213713984.166629 211.059857416649 650.755189489761 "C10H10O5" "O5" "CHO" 10 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.052580964489 211.06009988266 -1.15431102946017 1.15 211 210.824186094336 0.175813905663603 6 0.5 1 1 16.1579094946538 15 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +36884470.7095152 211.096069261236 265.9349812 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.088792809076 211.09648538796 -1.98071833545636 1.98 211 210.860357504454 0.139642495545758 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +59620341.4082084 279.195041906561 615.748747438136 "C17H26O3" "O3" "CHO" 17 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.187765454401 279.19547114846 -1.54299344647209 1.54 279 278.883290228555 0.116709771444505 5 0.176470588235294 1.52941176470588 2 21.3990918997154 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +36722352.26 431.316800515753 705.5575778 "C27H42O4" "O4" "CHO" 27 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.309524063593 431.31558628116 2.82177020288786 2.82 431 430.835188323092 0.164811676908187 7 0.148148148148148 1.55555555555556 3 33.1006392176154 31 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +34227785.3104965 431.38893452368 898.82521835065 "C29H50O2" "O2" "CHO" 29 50 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.38165807152 431.38835729176 1.34120938754621 1.34 431 430.907241785541 0.0927582144588541 5 0.0689655172413793 1.72413793103448 3 33.1062369876615 31 0.9 60 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +33541105.6645623 281.101559708571 670.923534395635 "C14H16O6" "O6" "CHO" 14 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.094283256411 281.10196469636 -1.44589808919275 1.45 281 280.787679195756 0.212320804244257 7 0.428571428571429 1.14285714285714 1 21.5457452495538 20 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +32800747.6875107 281.11673709507 466.545843538347 "C18H16O3" "O3" "CHO" 18 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.10946064291 281.11722082946 -1.72694770427205 1.73 281 280.802839635049 0.197160364950605 11 0.166666666666667 0.888888888888889 8 21.5469187982538 21 1 38 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +109328859.866797 281.13761021831 498.056645349472 "C15H20O5" "O5" "CHO" 15 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.13033376615 281.13835020166 -2.64156808744398 2.64 281 280.823689451173 0.176310548826507 6 0.333333333333333 1.33333333333333 1 21.5485441345769 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +31163477.4746447 281.137610738539 562.742918830601 "C15H20O5" "O5" "CHO" 15 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.130334286379 281.13835020166 -2.63971098613333 2.64 281 280.823689970822 0.176310029178353 6 0.333333333333333 1.33333333333333 1 21.5485441345769 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +164382441.487488 281.138243293062 553.410560697081 "C15H20O5" "O5" "CHO" 15 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.130966840902 281.13835020166 -0.381637914647798 0.38 281 280.824321819029 0.175678180971431 6 0.333333333333333 1.33333333333333 1 21.5485441345769 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +1021915151.32597 281.174303000536 570.721836362571 "C16H24O4" "O4" "CHO" 16 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.167026548376 281.17473570696 -1.54445878000841 1.54 281 280.860341261911 0.13965873808894 5 0.25 1.5 1 21.5513430196 20 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +48215104.0889034 211.16893742342 538.612081293879 "C13H22O2" "O2" "CHO" 13 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.16166097126 211.16925639856 -1.51776084434335 1.52 211 210.933144301397 0.0668556986026374 3 0.153846153846154 1.69230769230769 1 16.1663061497231 15 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +48142802.3928772 379.24796087979 498.800328480548 "C22H34O5" "O5" "CHO" 22 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 378.24068442763 379.24790064826 0.15924127812844 0.16 379 378.824489218628 0.175510781372282 6 0.227272727272727 1.54545454545455 1 29.0954326304692 27 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +142465462.631132 283.139515447227 164.083264601362 "C11H22O8" "O8" "CHO" 11 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.132238995067 283.13874413236 2.73387709870507 2.73 283 282.823359334828 0.176640665172329 1 0.727272727272727 2 -7 21.7024205907846 19 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +45223769.1211995 213.061044351226 147.620537644167 "C6H12O8" "O8" "CHO" 6 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.053767899066 213.06049381336 2.59621826800518 2.6 213 212.823138485704 0.176861514295524 1 1.33333333333333 2 -7 16.3117859508615 14 0.9 14 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +84529873.3672694 213.075522909745 430.96783927501 "C10H12O5" "O5" "CHO" 10 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.068246457585 213.07574994646 -1.07058326180321 1.07 213 212.837600877336 0.16239912266434 5 0.5 1.2 0 16.3129594995615 15 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +47325184.2603555 213.075656020311 261.843191017496 "C10H12O5" "O5" "CHO" 10 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.068379568151 213.07574994646 -0.442905015879928 0.44 213 212.837733839269 0.16226616073078 5 0.5 1.2 0 16.3129594995615 15 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +28190415.0368229 213.075938554017 199.878595060551 "C10H12O5" "O5" "CHO" 10 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.068662101857 213.07574994646 0.889370240390369 0.89 213 212.838016057496 0.161983942504435 5 0.5 1.2 0 16.3129594995615 15 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +147671899.849254 381.211926465294 334.341271018819 "C17H32O9" "O9" "CHO" 17 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.204650013134 381.21190907366 0.0457428231332879 0.05 381 380.786261822614 0.21373817738629 2 0.529411764705882 1.88235294117647 -7 29.2465102016538 26 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +54385115.0168731 381.226910847092 549.23542700163 "C21H32O6" "O6" "CHO" 21 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.219634394932 381.22716520676 -0.66898088633578 0.67 381 380.801229472717 0.198770527282932 6 0.285714285714286 1.52380952380952 0 29.2476837503538 27 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +74666461.98 235.097059185939 412.6987125 "C13H14O4" "O4" "CHO" 13 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.089782733779 235.09648538796 2.45118762681673 2.45 235 234.834547709392 0.16545229060759 7 0.307692307692308 1.07692307692308 3 18.0068622258308 17 0.9 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +277067004.611254 311.16936123622 577.018252345577 "C13H26O8" "O8" "CHO" 13 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.16208478406 311.17004425996 -2.20215098318091 2.2 311 310.821906747606 0.178093252394262 1 0.615384615384615 2 -7 23.8586744467538 21 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +23191839.8649863 283.226488366256 694.314937771944 "C17H30O3" "O3" "CHO" 17 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.219211914096 283.22677127606 -1.00244700598169 1 283 282.910235139118 0.0897648608817008 3 0.176470588235294 1.76470588235294 0 21.7091919095308 20 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +64232974.0060399 283.262312527003 886.798229822944 "C18H34O2" "O2" "CHO" 18 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.255036074843 283.26315678136 -2.99110467161851 2.99 283 282.946019298287 0.0539807017125895 2 0.111111111111111 1.88888888888889 0 21.7119907945538 20 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +122098805.360303 311.220928810787 653.406173425793 "C18H30O4" "O4" "CHO" 18 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.213652358627 311.22168589836 -2.44053595719021 2.44 311 310.873416741358 0.126583258641801 4 0.222222222222222 1.66666666666667 0 23.8626468804769 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +40871233.0557649 285.132519162283 641.424390364091 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125242710123 285.13326482396 -2.62441193147405 2.62 285 284.814137644131 0.185862355869176 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +61287668.3784668 213.184915977759 484.027891180788 "C13H24O2" "O2" "CHO" 13 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.177639525599 213.18490646236 0.0448463797672927 0.04 213 212.946871796073 0.0531282039273435 2 0.153846153846154 1.84615384615385 0 16.3213561546308 15 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +176597817.432248 215.091434679221 281.464388588087 "C10H14O5" "O5" "CHO" 10 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.084158227061 215.09140001026 0.161940805533831 0.16 215 214.851261661721 0.148738338279429 4 0.5 1.4 -1 16.4680095044692 15 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +120984570.329674 215.091435562605 399.568320184562 "C10H14O5" "O5" "CHO" 10 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.084159110445 215.09140001026 0.166067144682756 0.17 215 214.851262544118 0.148737455881815 4 0.5 1.4 -1 16.4680095044692 15 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +22510415.3759985 215.091438076439 734.035731291729 "C10H14O5" "O5" "CHO" 10 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.084161624279 215.09140001026 0.17780941262271 0.18 215 214.851265055145 0.148734944854795 4 0.5 1.4 -1 16.4680095044692 15 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +32389295.609082 215.106677055812 590.137797792121 "C14H14O2" "O2" "CHO" 14 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.099400603652 215.10665614336 0.097676368810219 0.1 215 214.866487018538 0.133512981462303 8 0.142857142857143 1 6 16.4691830531692 16 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +321385742.61937 285.169350115764 682.028753396412 "C15H24O5" "O5" "CHO" 15 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.162073663604 285.16965032926 -1.05648685657095 1.06 285 284.85092747184 0.149072528159877 4 0.333333333333333 1.6 -1 21.8586441443923 20 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +305671276.771356 285.205541309425 675.442303191509 "C16H28O4" "O4" "CHO" 16 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.198264857265 285.20603583456 -1.74007091589171 1.74 285 284.887078254091 0.112921745909091 3 0.25 1.75 -1 21.8614430294154 20 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +66621459.6006538 215.163840765323 640.035691588118 "C12H22O3" "O3" "CHO" 12 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.156564313163 215.16417102086 -1.54212194280283 1.54 215 214.92358689854 0.0764131014600196 2 0.25 1.83333333333333 -1 16.4736072745154 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +36571150.6044829 215.163841189884 676.459016365203 "C12H22O3" "O3" "CHO" 12 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.156564737724 215.16417102086 -1.54013946013634 1.54 215 214.923587322627 0.0764126773730709 2 0.25 1.83333333333333 -1 16.4736072745154 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +35509323.0879319 215.163841594246 753.596965413835 "C12H22O3" "O3" "CHO" 12 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.156565142086 215.16417102086 -1.5382512965836 1.54 215 214.923587726537 0.0764122734626085 2 0.25 1.83333333333333 -1 16.4736072745154 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +52073438.6399118 217.0858459 448.1704415 "C13H12O3" "O3" "CHO" 13 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.07856944784 217.08592070186 -0.346178985663055 0.35 217 216.843445905113 0.156554094886786 8 0.230769230769231 0.923076923076923 5 16.6214341730538 16 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +87444033.9537855 217.106448388644 292.916984472326 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.099171936484 217.10705007406 -2.78430227478043 2.78 217 216.864025388834 0.135974611165665 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +24504500.2285019 217.1064493 427.701118857417 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.09917284784 217.10705007406 -2.78008495855204 2.78 217 216.864026299173 0.135973700827293 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +142391097.311808 217.106877656987 327.759892835432 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.099601204827 217.10705007406 -0.797859283596913 0.8 217 216.864454177852 0.135545822147549 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +96307109.874889 217.106878113419 382.557576263478 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.099601661259 217.10705007406 -0.795747144789024 0.8 217 216.864454633775 0.135545366225216 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +52974993.3508724 391.122395343951 212.123790919085 "C16H22O11" "O11" "CHO" 16 22 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.115118891791 391.12348799926 -2.80085353288592 2.8 391 390.685664583185 0.314335416815254 6 0.6875 1.375 -5 30.0089393497769 27 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +205214747.832142 217.122333915963 548.136571790681 "C14H16O2" "O2" "CHO" 14 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.115057463803 217.12230620716 0.128213199618541 0.13 217 216.879893178232 0.120106821768388 7 0.142857142857143 1.14285714285714 5 16.6242330580769 16 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +158982764.137869 217.1223343268 588.099590807542 "C14H16O2" "O2" "CHO" 14 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.11505787464 217.12230620716 0.130114209917842 0.13 217 216.87989358861 0.12010641139014 7 0.142857142857143 1.14285714285714 5 16.6242330580769 16 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +65821191.7988941 289.179529598855 656.229895528889 "C18H24O3" "O3" "CHO" 18 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.172253146695 289.17982108466 -1.0114985109353 1.01 289 288.856629152695 0.143370847304936 7 0.166666666666667 1.33333333333333 4 22.1671188178846 21 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +23185855.4085612 289.200647189796 656.800861814502 "C15H28O5" "O5" "CHO" 15 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.193370737636 289.20095045686 -1.05230409437238 1.05 289 288.877723163545 0.122276836454716 2 0.333333333333333 1.86666666666667 -3 22.1687441542077 20 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +87696660.7467185 291.070753885535 257.905754605491 "C11H14O9" "O9" "CHO" 11 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.063477433375 291.07105849946 -1.05016297700489 1.05 291 290.745741681441 0.254258318558925 5 0.818181818181818 1.27272727272727 -4 22.3125986190231 20 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +40118385.6532521 291.143402095723 275.53994920822 "C13H22O7" "O7" "CHO" 13 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.136125643563 291.14382951006 -1.47315104617616 1.47 291 290.818308771989 0.181691228011402 3 0.538461538461538 1.69230769230769 -4 22.3181963890692 20 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +82857738.3170458 217.158400021856 453.11082261837 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.151123569696 217.15869171246 -1.34947530775757 1.35 217 216.915919012389 0.0840809876114292 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +42577513.38 217.158830285904 550.3790901 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.151553833744 217.15869171246 0.641093906256598 0.64 217 216.916348796 0.0836512040001196 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +118047604.89118 217.158830696782 613.265140947554 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.151554244622 217.15869171246 0.642994784210762 0.64 217 216.916349206419 0.0836507935809152 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +30164608.3873574 217.15883112572 684.50176552318 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.15155467356 217.15869171246 0.64497921475405 0.64 217 216.916349634878 0.083650365121855 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +75234599.475688 219.065043895505 474.6673714 "C12H10O4" "O4" "CHO" 12 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.057767443345 219.06518526036 -0.648290848194573 0.65 219 218.820433910455 0.17956608954492 8 0.333333333333333 0.833333333333333 4 16.7736852929385 16 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +180869951.168303 219.101161038611 459.759590976443 "C13H14O3" "O3" "CHO" 13 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.093884586451 219.10157076566 -1.87867280084663 1.88 219 218.856510724836 0.143489275163574 7 0.230769230769231 1.07692307692308 4 16.7764841779615 16 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +125448803.785966 219.122486353046 295.110526218009 "C10H18O5" "O5" "CHO" 10 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.115209900886 219.12270013786 -0.980146290798909 0.98 219 218.877812227235 0.122187772765159 2 0.5 1.8 -3 16.7781095142846 15 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +79725228.4832404 293.174502356609 564.789563194678 "C17H24O4" "O4" "CHO" 17 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.167225904449 293.17473570696 -0.798687636025351 0.8 293 292.847141088178 0.152858911821681 6 0.235294117647059 1.41176470588235 2 22.4744199426769 21 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +23204817.6818334 399.050376036368 710.334619753966 "C23H10O7" "O7" "CHO" 23 10 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.043099584208 399.04992912726 1.12276562129493 1.12 399 398.604792821535 0.395207178464659 19 0.304347826086957 0.434782608695652 12 30.6186655903923 30 1 48 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +135775690.484821 293.196731617147 535.024195969788 "C14H28O6" "O6" "CHO" 14 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.189455164987 293.19586507916 2.96567166162376 2.97 293 292.869345527325 0.130654472674621 1 0.428571428571429 2 -5 22.476045279 20 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +71907333.5495405 219.159053759892 504.567544473101 "C11H22O4" "O4" "CHO" 11 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.151777307732 219.15908564316 -0.146151768284628 0.15 219 218.914338802588 0.0856611974123211 1 0.363636363636364 2 -3 16.7809083993077 15 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +265381171.210717 219.174292944745 573.857224658959 "C15H22O" "O" "CHO" 15 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.167016492585 219.17434177626 -0.223826295108661 0.22 219 218.929560971231 0.0704390287693002 5 0.0666666666666667 1.46666666666667 4 16.7820819480077 16 1 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +61096287.8099862 399.201241511771 390.0442231 "C20H30O8" "O8" "CHO" 20 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.193965059611 399.20134438756 -0.258355972346157 0.26 399 398.755489839201 0.24451016079928 6 0.4 1.5 -2 30.6303129181077 28 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +68880009.41 399.23870792897 602.320624961962 "C21H34O7" "O7" "CHO" 21 34 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.23143147681 399.23772989286 2.4559490604679 2.46 399 398.792914421064 0.207085578936471 5 0.333333333333333 1.61904761904762 -2 30.6331118031308 28 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +69415764.5874256 295.17519379109 458.328139576218 "C13H26O7" "O7" "CHO" 13 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.16791733893 295.17512963766 0.218084387255166 0.22 295 294.84559853273 0.154401467269793 1 0.538461538461538 2 -6 22.6282963988846 20 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +32281531.2012814 401.091663257922 267.48553541679 "C13H20O14" "O14" "CHO" 13 20 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.084386805762 401.09258180236 -2.29587674068748 2.3 401 400.643800723542 0.356199276458256 4 1.07692307692308 1.53846153846154 -10 30.7757927192462 27 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +33025186.7375131 401.106755309701 247.9627296 "C17H20O11" "O11" "CHO" 17 20 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.099478857541 401.10783793546 -2.7058914500525 2.71 401 400.658875923401 0.341124076599101 8 0.647058823529412 1.17647058823529 -3 30.7769662679462 28 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +599974264.001122 221.116873599366 126.124646415335 "C13H16O3" "O3" "CHO" 13 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.109597147206 221.11722082946 -1.57753273145686 1.58 221 220.869972522939 0.130027477061446 6 0.230769230769231 1.23076923076923 3 16.9315341828692 16 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +104306280.425858 297.132515867684 537.373103129197 "C15H20O6" "O6" "CHO" 15 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.125239415524 297.13326482396 -2.5291875745048 2.53 297 296.800735046008 0.19926495399244 6 0.4 1.33333333333333 0 22.7789221824462 21 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +109545530.799075 297.133889917009 524.623069182119 "C15H20O6" "O6" "CHO" 15 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.126613464849 297.13326482396 2.11089790843705 2.11 297 296.802107561057 0.1978924389432 6 0.4 1.33333333333333 0 22.7789221824462 21 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +175565537.606648 297.1538196691 231.331950200993 "C12H24O8" "O8" "CHO" 12 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.14654321694 297.15439419616 -1.94000934049424 1.94 297 296.822015059409 0.177984940591386 1 0.666666666666667 2 -7 22.7805475187692 20 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +42756655.5368534 405.117552796063 214.618412354007 "C20H20O9" "O9" "CHO" 20 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.110276343903 405.11800869086 -1.12814452801321 1.13 405 404.665194917459 0.334805082541152 11 0.45 1 2 31.0854409414385 29 0.9 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +59458063.0560399 221.190133378424 655.832302400226 "C15H24O" "O" "CHO" 15 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.182856926264 221.18999184006 0.642821907122858 0.64 221 220.943150499473 0.0568495005271927 4 0.0666666666666667 1.6 3 16.9371319529154 16 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +28192061.3354649 223.045154148698 216.842556782121 "C7H10O8" "O8" "CHO" 7 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.037877696538 223.04484374956 1.3979557956845 1.4 223 222.796099936983 0.203900063017272 3 1.14285714285714 1.42857142857143 -5 17.0798128690308 15 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +36637715.1847931 297.2053828 572.885987090564 "C17H28O4" "O4" "CHO" 17 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.19810634784 297.20603583456 -2.20472226529282 2.2 297 296.873520614456 0.12647938554403 4 0.235294117647059 1.64705882352941 0 22.7845199524923 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +35254874.83 223.059460672288 410.51119880409 "C11H10O5" "O5" "CHO" 11 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.052184220128 223.06009988266 -2.87864933295337 2.88 223 222.810390485781 0.189609514219342 7 0.454545454545455 0.909090909090909 2 17.0809864177308 16 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +25868613.9464507 223.059466635477 1259.57865638608 "C11H10O5" "O5" "CHO" 11 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.052190183317 223.06009988266 -2.85179435722881 2.85 223 222.810396442311 0.189603557688883 7 0.454545454545455 0.909090909090909 2 17.0809864177308 16 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +34860468.0935844 297.241828590001 772.828048667988 "C18H32O3" "O3" "CHO" 18 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.234552137841 297.24242133986 -2.00094774462861 2 297 296.909925708762 0.0900742912377837 3 0.166666666666667 1.77777777777778 0 22.7873188375154 21 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +159114839.309513 407.242033123565 597.8274613 "C23H34O6" "O6" "CHO" 23 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.234756671405 407.24281527056 -1.92535715407973 1.93 407 406.787303031248 0.212696968752084 7 0.260869565217391 1.47826086956522 1 31.2488876014154 29 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +87722805.3509705 407.278428098675 717.61612 "C24H38O5" "O5" "CHO" 24 38 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.271151646515 407.27920077586 -1.9018755868422 1.9 407 406.823657367404 0.176342632596402 6 0.208333333333333 1.58333333333333 1 31.2516864864385 29 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +73502423.5829436 409.134396236921 484.73379299279 "C16H24O12" "O12" "CHO" 16 24 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 408.127119784761 409.13405268536 0.841775869342407 0.84 409 408.677553115046 0.322446884954047 5 0.75 1.5 -7 31.3943674025538 28 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +402082496.7 409.186591363892 248.928266399431 "C21H28O8" "O8" "CHO" 21 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 408.179314911732 409.18569432376 2.19766190790026 2.2 409 408.729689960472 0.270310039528169 8 0.380952380952381 1.33333333333333 0 31.3983398362769 29 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +282085286.177095 409.206584131861 265.155366805492 "C18H32O10" "O10" "CHO" 18 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 408.199307679701 409.20682369596 -0.586880218763778 0.59 409 408.749660404338 0.25033959566241 3 0.555555555555556 1.77777777777778 -7 31.3999651726 28 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +138301166.227883 411.107081787681 219.444425639606 "C22H18O8" "O8" "CHO" 22 18 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 410.099805335521 411.10744400476 -0.883241284863361 0.88 411 410.648035947497 0.351964052503149 14 0.363636363636364 0.818181818181818 6 31.5461667348154 30 1 46 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +111803313.996823 299.148941666891 547.151204092306 "C15H22O6" "O6" "CHO" 15 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.141665214731 299.14891488776 0.0898201564684079 0.09 299 298.814909286153 0.185090713846762 5 0.4 1.46666666666667 -1 22.9339721873538 21 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +161892334.207188 411.16413823938 438.659959645224 "C20H26O9" "O9" "CHO" 20 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 410.15686178722 411.16495888226 -2.00080251351875 2 411 410.705028689452 0.294971310547851 8 0.45 1.3 -1 31.5505909561615 29 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +295430180.706734 413.122241240834 205.919888217854 "C22H20O8" "O8" "CHO" 22 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.114964788674 413.12309406856 -2.06939276388192 2.07 413 412.660945255602 0.339054744398197 13 0.363636363636364 0.909090909090909 5 31.7012167397231 30 0.9 46 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +23128292.5564576 499.288822984076 696.070263572641 "C26H42O9" "O9" "CHO" 26 42 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 498.281546531916 499.29015939266 -2.68203507293583 2.68 499 498.731312623893 0.268687376107209 6 0.346153846153846 1.61538461538462 -3 38.3294525338846 35 0.9 54 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +185509431.051892 413.179716124696 586.646539606671 "C20H28O9" "O9" "CHO" 20 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.172439672536 413.18060894606 -2.16613552500996 2.17 413 412.718355962495 0.281644037504975 7 0.45 1.4 -2 31.7056409610692 29 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +329551715.641174 413.215785206654 637.947672232366 "C21H32O8" "O8" "CHO" 21 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.208508754494 413.21699445136 -2.93357531518143 2.93 413 412.754384769394 0.245615230606063 6 0.380952380952381 1.52380952380952 -2 31.7084398460923 29 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +35377727.49 299.257285665211 864.68102850263 "C18H34O3" "O3" "CHO" 18 34 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.250009213051 299.25807140366 -2.6344959756074 2.63 299 298.923132306597 0.0768676934031873 2 0.166666666666667 1.88888888888889 -1 22.9423688424231 21 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +102945735.492776 415.122743935729 205.219813939087 "C18H22O11" "O11" "CHO" 18 22 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.115467483569 415.12348799926 -1.79675377862379 1.8 415 414.659214171316 0.340785828683977 8 0.611111111111111 1.22222222222222 -3 31.8550931959308 29 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +320610569.462902 415.195395703443 593.835034944563 "C20H30O9" "O9" "CHO" 20 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.188119251283 415.19625900986 -2.08433409086935 2.08 415 414.731784815417 0.2682151845828 6 0.45 1.5 -3 31.8606909659769 29 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +49704448.0813075 415.21129229281 731.609559529676 "C24H30O6" "O6" "CHO" 24 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.20401584065 415.21151514296 -0.538020254481607 0.54 415 414.74766365451 0.252336345489539 10 0.25 1.25 4 31.8618645146769 30 0.9 50 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +71362756.6627083 301.164221468328 599.082908074165 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.156945016168 301.16456495156 -1.14434544238509 1.14 301 300.82793880816 0.172061191839703 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +28328169.6436897 301.164222063021 662.732111869613 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.156945610861 301.16456495156 -1.14236416660527 1.14 301 300.827939402189 0.172060597810741 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +24591117.1472198 301.179652550134 710.605843498068 "C19H24O3" "O3" "CHO" 19 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.172376097974 301.17982108466 -0.561459146153972 0.56 301 300.843352659482 0.156647340517509 8 0.157894736842105 1.26315789473684 5 23.0901957409615 22 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +75174425.0057615 303.07032394161 199.366804231696 "C12H14O9" "O9" "CHO" 12 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.06304748945 303.07105849946 -2.43180308240892 2.43 303 302.731912910392 0.268087089607718 6 0.75 1.16666666666667 -3 23.2356755421 21 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +147118836.313885 303.071031944005 185.760328478916 "C12H14O9" "O9" "CHO" 12 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.063755491845 303.07105849946 -0.0879134107468561 0.09 303 302.732620122225 0.267379877774545 6 0.75 1.16666666666667 -3 23.2356755421 21 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +207014166.312957 225.184575869872 789.025848034018 "C14H24O2" "O2" "CHO" 14 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.177299417712 225.18490646236 -1.47469208020199 1.47 225 224.93313276075 0.0668672392498593 3 0.142857142857143 1.71428571428571 1 17.2444330777077 16 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +341265557.988275 227.091098725041 398.599979945505 "C11H14O5" "O5" "CHO" 11 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.083822272881 227.09140001026 -1.33262617350545 1.33 227 226.837526775467 0.162473224533016 5 0.454545454545455 1.27272727272727 0 17.3910864275462 16 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +237794143.111135 227.0910997 502.751647219184 "C11H14O5" "O5" "CHO" 11 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.08382324784 227.09140001026 -1.32831378936939 1.33 227 226.837527749337 0.16247225066266 5 0.454545454545455 1.27272727272727 0 17.3910864275462 16 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +1771354968.59584 227.091557943633 390.8966209 "C11H14O5" "O5" "CHO" 11 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.084281491473 227.09140001026 0.698559722905346 0.7 227 226.837985481291 0.162014518708588 5 0.454545454545455 1.27272727272727 0 17.3910864275462 16 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +78018126.82 303.179389862018 613.048463560259 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172113409858 303.18021501536 -2.73073955320508 2.73 303 302.840857046819 0.159142953180776 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +49222753.8908378 303.180097112132 484.099142999156 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172820659972 303.18021501536 -0.390184754970252 0.39 303 302.841563507211 0.15843649278861 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +36986486.6809481 303.180098845011 676.409492826024 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172822392851 303.18021501536 -0.384450024506947 0.38 303 302.841565238155 0.158434761844546 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +230523241.505007 227.163675302016 682.038354919865 "C13H22O3" "O3" "CHO" 13 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.156398849856 227.16417102086 -2.19192933088949 2.19 227 226.910022312788 0.0899776872122402 3 0.230769230769231 1.69230769230769 0 17.3966841975923 16 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +25003955.5873634 331.190930959112 640.480313755847 "C20H26O4" "O4" "CHO" 20 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.183654506952 331.19038577076 1.65116699304255 1.65 331 330.821120206881 0.178879793119279 8 0.2 1.3 4 25.3987007168154 24 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +72806572.804755 229.04940577565 359.641299917526 "C13H8O4" "O4" "CHO" 13 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.04212932349 229.04953519656 -0.567530703198212 0.57 229 228.793647162929 0.206352837071421 10 0.307692307692308 0.615384615384615 6 17.5417122111077 17 1 28 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +29654711.3793008 229.049871885151 503.305215695807 "C13H8O4" "O4" "CHO" 13 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.042595432991 229.04953519656 1.47642851695201 1.48 229 228.794112751968 0.205887248032468 10 0.307692307692308 0.615384615384615 6 17.5417122111077 17 1 28 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +37289210.5246115 229.055916934092 185.05415311905 "C6H12O9" "O9" "CHO" 6 12 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.048640481932 229.05540843566 2.22978058957804 2.23 229 228.800151050953 0.199848949047094 1 1.5 2 -8 17.5421639987308 15 0.9 14 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +97208043.940461 333.154467306813 388.869067138334 "C15H24O8" "O8" "CHO" 15 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.147190854653 333.15439419616 0.22011522297952 0.22 333 332.782464052354 0.217535947645558 4 0.533333333333333 1.6 -4 25.549778288 23 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +143171426.388499 229.085694816962 529.977658501523 "C14H12O3" "O3" "CHO" 14 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.078418364802 229.08592070186 -0.990382604519335 0.99 229 228.829895683573 0.170104316427171 9 0.214285714285714 0.857142857142857 6 17.5445110961308 17 1 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +78759415.92628 229.106631637531 282.165028456646 "C11H16O5" "O5" "CHO" 11 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.099355185371 229.10705007406 -1.83444853959767 1.83 229 228.850809125901 0.149190874099048 4 0.454545454545455 1.45454545454545 -1 17.5461364324538 16 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +94104917.130853 229.106632096122 329.342286253852 "C11H16O5" "O5" "CHO" 11 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.099355643962 229.10705007406 -1.83243804790833 1.83 229 228.85080958398 0.149190416020076 4 0.454545454545455 1.45454545454545 -1 17.5461364324538 16 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +244535643.294648 229.122456513599 562.949184981486 "C15H16O2" "O2" "CHO" 15 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.115180061439 229.12230620716 0.658905904271747 0.66 229 228.866616331771 0.133383668229044 8 0.133333333333333 1.06666666666667 6 17.5473099811538 17 1 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +170587929.528847 305.137589033059 315.423591086895 "C17H20O5" "O5" "CHO" 17 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.130312580899 305.13835020166 -2.50277124480912 2.5 305 304.796869675172 0.203130324827896 8 0.294117647058824 1.17647058823529 3 23.3946979807308 22 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +51888815.572232 305.159049092748 673.945328737752 "C14H24O7" "O7" "CHO" 14 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.151772640588 305.15947957386 -1.41534967318355 1.42 305 304.818305772367 0.181694227633272 3 0.5 1.71428571428571 -4 23.3963233170538 21 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +70158288.2695941 305.159762683678 481.562211027496 "C14H24O7" "O7" "CHO" 14 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.152486231518 305.15947957386 0.93081539970299 0.93 305 304.819018566495 0.180981433505224 3 0.5 1.71428571428571 -4 23.3963233170538 21 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +36571410.8450974 305.174787042093 646.174391685047 "C18H24O4" "O4" "CHO" 18 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.167510589933 305.17473570696 0.168772571667804 0.17 305 304.834026148577 0.165973851423132 7 0.222222222222222 1.33333333333333 3 23.3974968657538 22 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +130937345.056988 229.179711583264 691.201713685909 "C13H24O3" "O3" "CHO" 13 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.172435131104 229.17982108466 -0.479906330201282 0.48 229 228.923807469914 0.0761925300863027 2 0.230769230769231 1.84615384615385 -1 17.5517342025 16 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +215223117.057696 231.043967195434 221.414910136524 "C16H6O2" "O2" "CHO" 16 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.036690743274 231.04405588816 -0.385559041511886 0.39 231 230.785981437613 0.214018562387338 14 0.125 0.375 12 17.6951368796923 18 1 34 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +102314003.180283 307.116988586635 567.094585607783 "C16H18O6" "O6" "CHO" 16 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.109712134475 307.11761476016 -2.04558529241078 2.05 307 306.774059013523 0.225940986476587 8 0.375 1.125 2 23.5469491006154 22 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +85384653.3721039 307.153103814296 483.872075127414 "C17H22O5" "O5" "CHO" 17 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.145827362136 307.15400026546 -2.92818351219845 2.93 307 306.810133914599 0.189866085401377 7 0.294117647058824 1.29411764705882 2 23.5497479856385 22 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +92134647.5002411 431.242285326547 707.153027088538 "C25H34O6" "O6" "CHO" 25 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.235008874387 431.24281527056 -1.23175474352189 1.23 431 430.760756338212 0.239243661788237 9 0.24 1.36 3 33.0950414475692 31 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +40559344.4441578 431.262714401595 656.357000952077 "C22H38O8" "O8" "CHO" 22 38 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.255437949435 431.26394464276 -2.85932740525734 2.86 431 430.781162601972 0.218837398027915 4 0.363636363636364 1.72727272727273 -4 33.0966667838923 30 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +119691191.613593 255.122433010351 602.622895615051 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115156558191 255.12270013786 -1.05120651831547 1.05 255 254.837561022494 0.162438977506298 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +297776712.317973 339.179496236797 618.00356169278 "C18H26O6" "O6" "CHO" 18 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.172219784637 339.18021501536 -2.12548080813917 2.13 339 338.80076538121 0.199234618789887 6 0.333333333333333 1.44444444444444 0 26.0133029664 24 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +86220411.7699231 433.242862242283 576.131611993649 "C21H36O9" "O9" "CHO" 21 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 432.235585790123 433.24320920126 -0.802708033165714 0.8 433 432.759099391891 0.240900608108632 4 0.428571428571429 1.71428571428571 -5 33.2489179037769 30 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +23883309.148996 377.180165241516 611.04110847789 "C17H28O9" "O9" "CHO" 17 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.172888789356 377.18060894606 -1.17952291932166 1.18 377 376.759002499436 0.240997500563708 4 0.529411764705882 1.64705882352941 -5 28.9364101918385 26 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +744697179.735862 435.222060757962 594.468421125816 "C20H34O10" "O10" "CHO" 20 34 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 434.214784305802 435.22247375976 -0.951146328649494 0.95 435 434.736087916826 0.26391208317358 4 0.5 1.7 -6 33.4011690236615 30 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +26318845.3572657 437.233250614963 384.650069907939 "C27H32O5" "O5" "CHO" 27 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 436.225974162803 437.23225058446 2.29245978528365 2.29 437 436.745032061266 0.254967938734069 12 0.185185185185185 1.18518518518519 7 33.5557672409462 32 1 56 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +51255377.5189322 309.15509472766 392.632266533596 "C13H24O8" "O8" "CHO" 13 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.1478182755 309.15439419616 2.27336186873528 2.27 309 308.809889387024 0.190110612976184 2 0.615384615384615 1.84615384615385 -6 23.7036244418462 21 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +105120643.618852 309.16895621051 560.546352510485 "C17H24O5" "O5" "CHO" 17 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.16167975835 309.16965032926 -2.2524499170338 2.25 309 308.823735392018 0.176264607981807 6 0.294117647058824 1.41176470588235 1 23.7047979905462 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +99203324.9754369 309.1689568 633.480345511802 "C17H24O5" "O5" "CHO" 17 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.16168034784 309.16965032926 -2.25053698827099 2.25 309 308.82373598085 0.17626401915004 6 0.294117647058824 1.41176470588235 1 23.7047979905462 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +30508586.7298682 441.21062319516 617.724348045431 "C22H32O9" "O9" "CHO" 22 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 440.203346743 441.21190907366 -2.92110114447056 2.92 441 440.717963471708 0.282036528292338 7 0.409090909090909 1.45454545454545 -2 33.8618948170385 31 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +341731766.305689 309.205434611529 662.157555340223 "C18H28O4" "O4" "CHO" 18 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.198158159369 309.20603583456 -1.95076776128971 1.95 309 308.860173060929 0.13982693907127 5 0.222222222222222 1.55555555555556 1 23.7075968755692 22 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +150323967.370676 381.117060230323 377.447118882946 "C18H20O9" "O9" "CHO" 18 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.109783778163 381.11800869086 -2.4952278986092 2.5 381 380.691501516128 0.308498483871858 9 0.5 1.11111111111111 0 29.2392870952846 27 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +51502925.6000359 311.055222951434 467.286669 "C17H10O6" "O6" "CHO" 17 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.047946499274 311.05501450496 0.672303998006238 0.67 311 310.707895910648 0.292104089351824 13 0.352941176470588 0.588235294117647 7 23.8498260040615 23 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +20427481.78 311.127382731777 715.1092012 "C19H18O4" "O4" "CHO" 19 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.120106279617 311.12778551556 -1.29879931946404 1.3 311 310.779975116736 0.220024883264216 11 0.210526315789474 0.947368421052632 7 23.8554237741077 23 1 40 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +125198353.370878 311.148000574714 441.782774781912 "C16H22O6" "O6" "CHO" 16 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.140724122554 311.14891488776 -2.94805865493111 2.95 311 310.800569937605 0.199430062394867 6 0.375 1.375 0 23.8570491104308 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +70256515.5 311.14873770113 483.703325837983 "C16H22O6" "O6" "CHO" 16 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.14146124897 311.14891488776 -0.57130907056277 0.57 311 310.801306240939 0.198693759060745 6 0.375 1.375 0 23.8570491104308 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +793857986.528285 311.148738276314 526.833703779982 "C16H22O6" "O6" "CHO" 16 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.141461824154 311.14891488776 -0.569454483534121 0.57 311 310.801306815481 0.198693184519016 6 0.375 1.375 0 23.8570491104308 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +35849613.7681997 445.345912784202 976.942432225348 "C32H44O" "O" "CHO" 32 44 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.338636332042 445.34649247806 -1.30462176943054 1.3 445 444.848635559452 0.151364440548377 11 0.03125 1.375 10 34.1799396943 33 1 66 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +74142522.01 345.08085815087 223.489474993538 "C14H16O10" "O10" "CHO" 14 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.07358169871 345.08162318556 -2.22346245308337 2.22 345 344.69553778185 0.304462218150491 7 0.714285714285714 1.14285714285714 -3 26.4672574410308 24 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +23641608.0050208 447.257633825755 624.713760102021 "C22H38O9" "O9" "CHO" 22 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 446.250357373595 447.25885926506 -2.74608027693812 2.75 447 446.758221956211 0.241778043788884 4 0.409090909090909 1.72727272727273 -5 34.3270448317615 31 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +21765673.6261134 449.128044417495 424.559874177135 "C18H24O13" "O13" "CHO" 18 24 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 448.120767965335 449.12896730766 -2.05946751626037 2.06 449 448.626544030775 0.37345596922512 7 0.722222222222222 1.33333333333333 -6 34.4708992965769 31 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +67502234.8446268 345.153386632591 586.045847239487 "C16H24O8" "O8" "CHO" 16 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.146110180431 345.15439419616 -2.92772034675767 2.93 345 344.76798527762 0.232014722380086 5 0.5 1.5 -3 26.4728552110769 24 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +38347722.7678656 235.154632819017 533.572886239266 "C11H22O5" "O5" "CHO" 11 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.147356366857 235.15400026546 2.70151910659121 2.7 235 234.892057055237 0.107942944762613 1 0.454545454545455 2 -4 18.0112864471769 16 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +71593815.697789 453.174683352633 555.058724046358 "C22H28O10" "O10" "CHO" 22 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.167406900473 453.17552356836 -1.8581961329598 1.86 453 452.668664452727 0.331335547273113 9 0.454545454545455 1.27272727272727 -1 34.7821728550923 32 0.9 46 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +54930239.7346601 345.206742182997 564.930892468579 "C21H28O4" "O4" "CHO" 21 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.199465730837 345.20603583456 2.05214855725202 2.05 345 344.821281250742 0.17871874925828 8 0.19047619047619 1.33333333333333 4 26.4768276448 25 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +73714704.2069821 313.091089626815 397.585049249136 "C14H16O8" "O8" "CHO" 14 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.083813174655 313.09179394096 -2.25681087975671 2.26 313 312.741489319112 0.258510680888151 7 0.571428571428571 1.14285714285714 -1 24.0065013452923 22 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +20531701.6259347 235.205451195562 685.734903006311 "C16H26O" "O" "CHO" 16 26 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.198174743402 235.20564190386 -0.814303092675948 0.81 235 234.942818687529 0.0571813124708456 4 0.0625 1.625 3 18.0152588809 17 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +24615456.0422894 237.061070979319 310.479150673696 "C8H12O8" "O8" "CHO" 8 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.053794527159 237.06049381336 2.44506113604898 2.45 237 236.796366469658 0.203633530341733 3 1 1.5 -5 18.1579397970154 16 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +196056960.023531 347.184418213896 431.561524354824 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.177141761736 347.18530039306 -2.54834608528306 2.55 347 346.796748990917 0.203251009083147 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +89983028.3644001 457.190978742512 475.836241823172 "C18H32O13" "O13" "CHO" 18 32 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 456.183702290352 457.19156756286 -1.29075270554576 1.29 457 456.680475211294 0.31952478870636 3 0.722222222222222 1.77777777777778 -10 35.0910993162077 31 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +35135937.8188327 457.221151526137 503.504118946603 "C26H32O7" "O7" "CHO" 26 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 456.213875073977 457.22207982906 -2.03479765448416 2.03 457 456.710614303719 0.289385696281101 11 0.269230769230769 1.23076923076923 4 35.0934464136077 33 0.9 54 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +143529259.1 459.128073382574 347.303247369843 "C23H22O10" "O10" "CHO" 23 22 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 458.120796930414 459.12857337696 -1.09140294287392 1.09 459 458.615406874175 0.384593125824665 13 0.434782608695652 0.956521739130435 3 35.2400997634461 33 0.9 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +79092905.6023502 459.202011162696 409.811810761606 "C25H30O8" "O8" "CHO" 25 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 458.194734710536 459.20134438756 1.45522216968299 1.46 459 458.689262094712 0.310737905288477 11 0.32 1.2 3 35.2456975334923 33 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +168810994.63856 315.128240252109 218.386199543202 "C11H22O10" "O10" "CHO" 11 22 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.120963799949 315.12857337696 -1.06049862760173 1.06 315 314.776365243819 0.223634756181468 1 0.909090909090909 2 -9 24.1631766865231 21 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +253711538.437601 315.180038998428 548.7699662599 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.172762546268 315.18021501536 -0.56025522560583 0.56 315 314.828106151195 0.171893848805325 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +317616150.1 461.236978159192 379.584747623131 "C22H36O10" "O10" "CHO" 22 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 460.229701707032 461.23812382356 -2.48933166128984 2.49 461 460.72195682888 0.278043171120316 5 0.454545454545455 1.63636363636364 -5 35.4023728747231 32 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +322257389.4 315.180040217261 679.2704069 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.172763765101 315.18021501536 -0.556375724167421 0.56 315 314.828107368667 0.171892631333264 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +206904580.398038 315.180789273921 502.44859774476 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.173512821761 315.18021501536 1.82783887750029 1.83 315 314.828855588923 0.171144411076625 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +89082478.0664024 463.253390047915 706.218364790113 "C22H38O10" "O10" "CHO" 22 38 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 462.246113595755 463.25377388736 -0.830378955564289 0.83 463 462.736117174074 0.263882825926032 4 0.454545454545455 1.72727272727273 -6 35.5574228796308 32 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +194903645.400936 315.216084457157 687.980605808451 "C17H30O5" "O5" "CHO" 17 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.208808004997 315.21660052066 -1.64242214038398 1.64 315 314.864111361242 0.135888638757535 3 0.294117647058824 1.76470588235294 -2 24.1699480052692 22 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +54397381.5642522 239.09096963952 407.698483532311 "C12H14O5" "O5" "CHO" 12 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.08369318736 239.09140001026 -1.80764475803138 1.81 239 238.823998526881 0.176001473118987 6 0.416666666666667 1.16666666666667 1 18.3141633506231 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +100916730.33252 239.091465239598 368.209756382328 "C12H14O5" "O5" "CHO" 12 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.084188787438 239.09140001026 0.273975934110126 0.27 239 238.824493573568 0.175506426432463 6 0.416666666666667 1.16666666666667 1 18.3141633506231 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +53090542.3380805 239.091466660302 546.805111980327 "C12H14O5" "O5" "CHO" 12 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.084190208142 239.09140001026 0.279943166142019 0.28 239 238.824494992685 0.175505007314854 6 0.416666666666667 1.16666666666667 1 18.3141633506231 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +193951587.867767 317.195191237082 645.514885642218 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.187914784922 317.19586507916 -2.13114431800344 2.13 317 316.841008252856 0.158991747143546 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +63924928.5381044 317.195191863789 700.6223312 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.187915411629 317.19586507916 -2.12916224248083 2.13 317 316.841008878864 0.158991121136353 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +38410521.8361947 239.200148633619 581.61781820868 "C15H26O2" "O2" "CHO" 15 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.192872181459 239.20055652616 -1.71244646101272 1.71 239 238.93305561074 0.0669443892601578 3 0.133333333333333 1.73333333333333 1 18.3225600056923 17 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +23045284.1097963 239.200149558732 691.330041795498 "C15H26O2" "O2" "CHO" 15 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.192873106572 239.20055652616 -1.70856257241572 1.71 239 238.93305653482 0.0669434651801453 3 0.133333333333333 1.73333333333333 1 18.3225600056923 17 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +22020089.5214256 241.055618989444 154.42989360102 "C7H12O9" "O9" "CHO" 7 12 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.048342537284 241.05540843566 0.877130755429568 0.88 241 240.78645413179 0.213545868210474 2 1.28571428571429 1.71428571428571 -7 18.4652409218077 16 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +158913316.891004 241.070185475489 403.915531725973 "C11H12O6" "O6" "CHO" 11 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.062909023329 241.07066456876 -1.99569884792832 2 241 240.801004352766 0.198995647233914 6 0.545454545454545 1.09090909090909 0 18.4664144705077 17 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +50751199.14499 319.101948685732 308.88360266298 "C13H18O9" "O9" "CHO" 13 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.094672233572 319.10235862706 -1.28874000024815 1.29 319 318.745636599105 0.254363400894874 5 0.692307692307692 1.38461538461538 -4 24.4688524749923 22 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +125473026.312602 241.106353265099 393.659221 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099076812939 241.10705007406 -2.90217259582655 2.9 241 240.837131757099 0.162868242900913 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +105230987.396154 241.106855645591 364.937787508294 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099579193431 241.10705007406 -0.809782631249672 0.81 241 240.837633576629 0.162366423371452 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +288852437.892943 241.106856632069 479.763302935677 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099580179909 241.10705007406 -0.805674007661804 0.81 241 240.837634562005 0.162365437994964 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +46209228.0793205 241.106857077716 547.1750282 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099580625556 241.10705007406 -0.803817913779303 0.8 241 240.837635007154 0.162364992845568 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +51005341.1021561 319.211362310522 573.602898621281 "C16H30O6" "O6" "CHO" 16 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.204085858362 319.21151514296 -0.480296906105299 0.48 319 318.854928051664 0.145071948335726 2 0.375 1.875 -4 24.4772491300615 22 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +31042161.8412933 477.283746968883 737.16138017306 "C27H40O7" "O7" "CHO" 27 40 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 476.276470516723 477.28468008426 -1.95918848559233 1.96 477 476.750807673163 0.249192326837374 8 0.259259259259259 1.48148148148148 1 36.6367233563154 34 0.9 56 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +23818979.6922602 479.226166444781 495.925430246591 "C25H34O9" "O9" "CHO" 25 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 478.218889992621 479.22755913746 -2.91224940746398 2.91 479 478.691058226121 0.308941773878985 9 0.36 1.36 0 36.7861755911769 34 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +40439570.9797775 321.080760396159 165.642215314984 "C12H16O10" "O10" "CHO" 12 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.073483943999 321.08162318556 -2.69559786814497 2.7 321 320.722238750698 0.277761249301591 5 0.833333333333333 1.33333333333333 -5 24.6211035948769 22 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +25551213.0445146 241.21591176674 700.579707232378 "C15H28O2" "O2" "CHO" 15 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.20863531458 241.21620658996 -1.22736311963358 1.23 241 240.946567924738 0.0534320752616111 2 0.133333333333333 1.86666666666667 0 18.4776100106 17 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +77879641.7719177 321.190422262025 513.592162207265 "C15H28O7" "O7" "CHO" 15 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.183145809865 321.19077970146 -1.11635930769703 1.12 321 320.831778167145 0.168221832854726 2 0.466666666666667 1.86666666666667 -5 24.6295002499462 22 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +157546293.952548 321.205872158847 535.337335959292 "C19H28O4" "O4" "CHO" 19 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.198595706687 321.20603583456 -0.511169365487097 0.51 321 320.847210812474 0.152789187525514 6 0.210526315789474 1.47368421052632 2 24.6306737986462 23 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +623185233.877111 243.122424442083 396.627739439865 "C12H18O5" "O5" "CHO" 12 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.115147989923 243.12270013786 -1.13869693512476 1.14 243 242.850951770996 0.149048229003881 4 0.416666666666667 1.5 -1 18.6242633604385 17 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +52304257.5525973 243.122425437101 517.434510929453 "C12H18O5" "O5" "CHO" 12 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.115148984941 243.12270013786 -1.13458724136274 1.13 243 242.850952764903 0.14904723509693 4 0.416666666666667 1.5 -1 18.6242633604385 17 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +602922688.46571 243.122934131316 475.889808427478 "C12H18O5" "O5" "CHO" 12 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.115657679156 243.12270013786 0.966453216054428 0.97 243 242.851460891106 0.148539108894454 4 0.416666666666667 1.5 -1 18.6242633604385 17 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +100422444.350062 487.254182181882 638.242979451485 "C24H38O10" "O10" "CHO" 24 38 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 486.246905729722 487.25377388736 0.839685594277827 0.84 487 486.710109809131 0.289890190868903 6 0.416666666666667 1.58333333333333 -4 37.4035767257846 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +83287443.9446276 243.195186877923 655.794399185912 "C14H26O3" "O3" "CHO" 14 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.187910425763 243.19547114846 -1.17376022819958 1.17 243 242.92363295965 0.0763670403497656 2 0.214285714285714 1.85714285714286 -1 18.6298611304846 17 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +94968190.0217109 245.080951941323 481.831231129791 "C14H12O4" "O4" "CHO" 14 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.073675489163 245.08083532416 0.477794923062064 0.48 245 244.807292360934 0.192707639066185 9 0.285714285714286 0.857142857142857 5 18.774889144 18 1 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +59735847.4473602 323.257347688891 647.776252825704 "C20H34O3" "O3" "CHO" 20 34 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.250071236731 323.25807140366 -2.24581725056949 2.25 323 322.896395646615 0.103604353385435 4 0.15 1.7 1 24.7885226885769 23 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +146381582.689166 245.101545143318 404.760412135313 "C11H16O6" "O6" "CHO" 11 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.094268691158 245.10196469636 -1.71881562082112 1.72 245 244.827862568375 0.17213743162452 4 0.545454545454545 1.45454545454545 -2 18.7765144803231 17 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +914142654.075268 245.138110912594 521.291013218973 "C12H20O5" "O5" "CHO" 12 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.130834460434 245.13835020166 -0.980167321062769 0.98 245 244.864387507987 0.135612492013166 3 0.416666666666667 1.66666666666667 -2 18.7793133653462 17 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +1016810606.80787 245.138110912711 471.352321947686 "C12H20O5" "O5" "CHO" 12 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.130834460551 245.13835020166 -0.980166841761199 0.98 245 244.864387508104 0.135612491896296 3 0.416666666666667 1.66666666666667 -2 18.7793133653462 17 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +183122215.776089 245.153563564879 588.217389371596 "C16H20O2" "O2" "CHO" 16 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.146287112719 245.15360633476 -0.17518136984887 0.18 245 244.879822905702 0.120177094297759 7 0.125 1.25 5 18.7804869140462 18 1 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +102383943.694118 245.174168867018 701.455714741543 "C13H24O4" "O4" "CHO" 13 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.166892414858 245.17473570696 -2.32152662627543 2.32 245 244.900405199777 0.0995948002231728 2 0.307692307692308 1.84615384615385 -2 18.7821122503692 17 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +41126878.9442782 247.096595224417 517.074074344872 "C14H14O4" "O4" "CHO" 14 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.089318772257 247.09648538796 0.446327607991183 0.45 247 246.820684958731 0.179315041269007 8 0.285714285714286 1 4 18.9299391489077 18 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +86853905.3075488 247.132563190861 500.376404016951 "C15H18O3" "O3" "CHO" 15 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.125286738701 247.13287089326 -1.25018604579818 1.25 247 246.856612763022 0.143387236977674 7 0.2 1.2 4 18.9327380339308 18 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +101505362.449329 247.1330845 520.528329239693 "C15H18O3" "O3" "CHO" 15 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.12580804784 247.13287089326 0.867876236542249 0.87 247 246.857133490063 0.142866509937136 7 0.2 1.2 4 18.9327380339308 18 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +436427836.400878 325.200226221673 624.971590274595 "C18H28O5" "O5" "CHO" 18 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.192949769513 325.20095045686 -2.23396340814895 2.23 325 324.83710474387 0.162895256129957 5 0.277777777777778 1.55555555555556 0 24.9379749234385 23 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +269823230.429959 325.200226863784 653.321681299693 "C18H28O5" "O5" "CHO" 18 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.192950411624 325.20095045686 -2.2319827592058 2.23 325 324.837105385264 0.16289461473599 5 0.277777777777778 1.55555555555556 0 24.9379749234385 23 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +67693261.67 325.236429457003 680.503134098919 "C19H32O4" "O4" "CHO" 19 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.229153004843 325.23733596216 -2.79587800353349 2.8 325 324.873267554344 0.126732445655989 4 0.210526315789474 1.68421052631579 0 24.9407738084615 23 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +465094987.642793 247.169061870882 694.52977724355 "C16H22O2" "O2" "CHO" 16 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.161785418722 247.16925639856 -0.790243204030199 0.79 247 246.893070688291 0.106929311708853 6 0.125 1.375 4 18.9355369189538 18 1 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +871960405.9 497.238160145162 533.297411015051 "C25H36O10" "O10" "CHO" 25 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 496.230883693002 497.23812382356 0.0731949648055701 0.07 497 496.682939573425 0.317060426575438 8 0.4 1.44 -2 38.1716036439538 35 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +150542764.300104 327.106681872755 437.127378714478 "C15H18O8" "O8" "CHO" 15 18 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.099405420595 327.10744400476 -2.33711559208868 2.34 327 326.741431629541 0.258568370459443 7 0.533333333333333 1.2 -1 25.0846282732769 23 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +108577752.080177 271.116987929864 363.381465291143 "C13H18O6" "O6" "CHO" 13 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.109711477704 271.11761476016 -2.32065071833911 2.32 271 270.814256279095 0.185743720905123 5 0.461538461538462 1.38461538461538 -1 20.7777183313846 19 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +356791562.179996 271.154134222943 597.088481363817 "C14H22O5" "O5" "CHO" 14 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.146857770783 271.15400026546 0.495869113957748 0.5 271 270.851361094291 0.148638905708822 4 0.357142857142857 1.57142857142857 -1 20.7805172164077 19 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +92776156.6934022 327.180527536689 627.344365359625 "C17H26O6" "O6" "CHO" 17 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.173251084529 327.18021501536 0.958145181993568 0.96 327 326.815194836746 0.184805163253543 5 0.352941176470588 1.52941176470588 -1 25.0902260433231 23 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +706207662.3095 327.216267046548 658.569009858429 "C18H30O5" "O5" "CHO" 18 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.208990594388 327.21660052066 -1.02227137080219 1.02 327 326.85089443955 0.149105560450494 4 0.277777777777778 1.66666666666667 -1 25.0930249283462 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +122716051.254698 249.133523321168 165.402343813755 "C11H20O6" "O6" "CHO" 11 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.126246869008 249.13326482396 1.04179711439754 1.04 249 248.855338603372 0.144661396627924 2 0.545454545454545 1.81818181818182 -4 19.0866144901385 17 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +74870424.877063 249.148289361848 555.029994489121 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.141012909688 249.14852095706 -0.933320974685929 0.93 249 248.870088156159 0.129911843840887 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +146784470.837123 249.14828983264 617.102549929766 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.14101338048 249.14852095706 -0.931423696861106 0.93 249 248.870088626425 0.129911373574572 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +21647018.2008871 249.148290324881 693.330951190241 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.141013872721 249.14852095706 -0.929439980163192 0.93 249 248.870089118117 0.129910881883177 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +223715200.823306 329.158936457388 485.11576752168 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.151660005228 329.15947957386 -1.65507763081059 1.66 329 328.79139464837 0.208605351629672 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +322977225.058433 329.158937066272 527.258315334086 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.151660614112 329.15947957386 -1.65322213195703 1.65 329 328.791395256574 0.208604743425553 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +115019884.272242 415.268063979938 719.9968122108 "C22H38O7" "O7" "CHO" 22 38 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.260787527778 415.26903002046 -2.33196225918095 2.33 415 414.804371949865 0.19562805013453 4 0.318181818181818 1.72727272727273 -3 31.8662887360231 29 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +37680629.4840146 367.189663353718 822.395667512514 "C23H26O4" "O4" "CHO" 23 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.182386901558 367.19038577076 -1.97283394250597 1.97 367 366.779656095297 0.220343904702816 11 0.173913043478261 1.1304347826087 7 28.1679314860462 27 1 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +77480764.5756688 367.189668882483 1271.50282874464 "C23H26O4" "O4" "CHO" 23 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.182392430323 367.19038577076 -1.95773552162453 1.96 367 366.779661617889 0.220338382111322 11 0.173913043478261 1.1304347826087 7 28.1679314860462 27 1 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +138965841.648087 329.231873592737 593.243864143523 "C18H32O5" "O5" "CHO" 18 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.224597140577 329.23225058446 -1.14857852297394 1.15 329 328.864250341462 0.135749658537577 3 0.277777777777778 1.77777777777778 -2 25.2480749332538 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +45686645.1654632 275.113079053009 221.521345551286 "C12H18O7" "O7" "CHO" 12 18 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.105802600849 275.11252938246 2.00532255732312 2.01 275 274.805885331192 0.194114668807629 4 0.583333333333333 1.5 -3 21.0850194561769 19 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +126337307.311018 367.210434036536 642.044223082592 "C20H30O6" "O6" "CHO" 20 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.203157584376 367.21151514296 -2.95220399283713 2.95 367 366.800403585385 0.199596414614803 6 0.3 1.5 0 28.1695568223692 26 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +175748490.171587 331.138363126952 130.178179883049 "C15H22O8" "O8" "CHO" 15 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.131086674792 331.13874413236 -1.15410339514289 1.15 331 330.768611072432 0.231388927568275 5 0.533333333333333 1.46666666666667 -3 25.3947282830923 23 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +72906846.5692099 331.17475446817 480.648395143507 "C16H26O7" "O7" "CHO" 16 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.16747801601 331.17512963766 -1.13630055945891 1.14 331 330.804961778753 0.195038221246932 4 0.4375 1.625 -3 25.3975271681154 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +130395593.378555 251.09104322386 462.951101230604 "C13H14O5" "O5" "CHO" 13 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.0837667717 251.09140001026 -1.42666757055839 1.43 251 250.810672721853 0.189327278146948 7 0.384615384615385 1.07692307692308 2 19.2372402737 18 0.9 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +111359286.618181 331.174755080023 571.950153290431 "C16H26O7" "O7" "CHO" 16 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.167478627863 331.17512963766 -1.13444739799106 1.13 331 330.804962389923 0.195037610077179 4 0.4375 1.625 -3 25.3975271681154 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +74130279.32 303.194973778509 505.533194437293 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187697326349 303.19547114846 -1.64589741874529 1.65 303 302.85642356217 0.143576437830177 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +89400441.1507177 303.194974339572 533.208231945534 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187697887412 303.19547114846 -1.64404074507644 1.64 303 302.856424122606 0.14357587739363 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +41751491.1216618 331.283964897686 925.858690842933 "C19H38O4" "O4" "CHO" 19 38 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.276688445526 331.28428615356 -0.972687099100755 0.97 331 330.914050262928 0.0859497370722124 1 0.210526315789474 2 -3 25.4059238231846 23 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +81827744.57 251.148714656194 376.712520248583 "C11H22O6" "O6" "CHO" 11 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.141438204034 251.14891488776 -0.800473393914792 0.8 251 250.86827975775 0.131720242249514 1 0.545454545454545 2 -5 19.2416644950462 17 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +97710565.3317903 303.216229192037 591.714729945755 "C16H30O5" "O5" "CHO" 16 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.208952739877 303.21660052066 -1.2287148332598 1.23 303 302.877655241713 0.122344758286772 2 0.3125 1.875 -3 23.2468710821923 21 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +92149365.533502 303.216229790551 648.835442694113 "C16H30O5" "O5" "CHO" 16 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.208953338391 303.21660052066 -1.22673436678945 1.23 303 302.877655839559 0.122344160441116 2 0.3125 1.875 -3 23.2468710821923 21 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +476098344.933165 305.08609389334 233.277852042091 "C12H16O9" "O9" "CHO" 12 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.07881744118 305.08670856326 -2.02141643800851 2.02 305 304.745432035386 0.254567964613898 5 0.75 1.33333333333333 -4 23.3907255470077 21 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +89914726.6741421 305.087525935366 413.673558553868 "C12H16O9" "O9" "CHO" 12 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.080249483206 305.08670856326 2.68801445465106 2.69 305 304.746862478381 0.253137521618783 5 0.75 1.33333333333333 -4 23.3907255470077 21 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +96952209.8083757 333.2262898 682.160742930592 "C17H32O6" "O6" "CHO" 17 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.21901334784 333.22716520676 -2.63502907660892 2.64 333 332.854206347904 0.145793652096074 2 0.352941176470588 1.88235294117647 -4 25.5553760580462 23 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +96832693.1072372 253.0706551 257.305594748108 "C12H12O6" "O6" "CHO" 12 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.06337864784 253.07066456876 -0.0375649966316851 0.04 253 252.788074145687 0.211925854312852 7 0.5 1 1 19.3894913935846 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +175800277.105367 253.106314880516 427.4575952018 "C13H16O5" "O5" "CHO" 13 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.099038428356 253.10705007406 -2.91628856885735 2.92 253 252.823694108174 0.17630589182636 6 0.384615384615385 1.23076923076923 1 19.3922902786077 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +48349088.0814597 335.221983069299 470.737229499949 "C20H30O4" "O4" "CHO" 20 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 334.214706617139 335.22168589836 0.889161766571514 0.89 335 334.84767120827 0.15232879173027 6 0.2 1.5 2 25.7088007266308 24 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +261140176.806015 253.179819702577 627.47814389983 "C15H24O3" "O3" "CHO" 15 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.172543250417 253.17982108466 -0.00548070378937215 0.01 253 252.897116854094 0.102883145906333 4 0.2 1.6 1 19.3978880486538 18 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +24303701.7111489 253.215502493355 689.582293665653 "C16H28O2" "O2" "CHO" 16 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.208226041195 253.21620658996 -2.79172735979905 2.79 253 252.932759801149 0.0672401988512945 3 0.125 1.75 1 19.4006869336769 18 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +22377523.7478372 255.086011044712 201.243143319311 "C12H14O6" "O6" "CHO" 12 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.078734592552 255.08631463256 -1.19485736772085 1.19 255 254.801179725947 0.198820274053105 6 0.5 1.16666666666667 0 19.5445413984923 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +32761740.0564573 255.086344363896 331.207912534824 "C12H14O6" "O6" "CHO" 12 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.079067911736 255.08631463256 0.117016077827748 0.12 255 254.801512672944 0.198487327056284 6 0.5 1.16666666666667 0 19.5445413984923 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +56167110.0041532 255.086344900556 358.166630915749 "C12H14O6" "O6" "CHO" 12 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.079068448396 255.08631463256 0.119128254817938 0.12 255 254.801513209004 0.198486790995503 6 0.5 1.16666666666667 0 19.5445413984923 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +51411804.2768797 255.122431011693 361.457845628046 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115154559533 255.12270013786 -1.05907169299638 1.06 255 254.837559026067 0.162440973932576 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +124204291.228446 255.122431539037 453.641886443482 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115155086877 255.12270013786 -1.05699647420952 1.06 255 254.837559552823 0.162440447177431 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +62718015.0080318 377.14379482552 356.287432976902 "C16H24O10" "O10" "CHO" 16 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.13651837336 377.14422344076 -1.13952041104399 1.14 377 376.722672694972 0.277327305028336 5 0.625 1.5 -5 28.9336113068154 26 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +86814339.54 339.165245343684 315.32955432411 "C14H26O9" "O9" "CHO" 14 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.157968891524 339.16495888226 0.847123091507307 0.85 339 338.786530400772 0.213469599228347 2 0.642857142857143 1.85714285714286 -7 26.0121294177 23 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +25864178.0000096 255.12243451862 811.475105497223 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.11515806646 255.12270013786 -1.04527113608431 1.05 255 254.837562529079 0.162437470921446 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +173859319.991454 339.252436055406 651.482007133249 "C20H34O4" "O4" "CHO" 20 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.245159603246 339.25298602596 -1.62595247379071 1.63 339 338.873623754566 0.12637624543396 4 0.2 1.7 0 26.0189007364462 24 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +331208128.665361 341.195163027526 621.4303679 "C18H28O6" "O6" "CHO" 18 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.187886575366 341.19586507916 -2.06371732121617 2.06 341 340.814181460393 0.185818539606544 5 0.333333333333333 1.55555555555556 -1 26.1683529713077 24 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +175354285.706344 341.195163701348 657.903440729472 "C18H28O6" "O6" "CHO" 18 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.187887249188 341.19586507916 -2.0617365822872 2.06 341 340.814182133463 0.185817866536922 5 0.333333333333333 1.55555555555556 -1 26.1683529713077 24 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +148350166.41735 255.19517525889 639.559757030591 "C15H26O3" "O3" "CHO" 15 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.18789880673 255.19547114846 -1.16405844411412 1.16 255 254.910222046388 0.0897779536118719 3 0.2 1.73333333333333 0 19.5529380535615 18 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +28744438.6307366 255.231286497577 833.613619111504 "C16H30O2" "O2" "CHO" 16 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.224010045417 255.23185665376 -2.24273145123547 2.24 255 254.946292962943 0.0537070370565971 2 0.125 1.875 0 19.5557369385846 18 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +58146733.4983053 343.044608845503 194.900961011564 "C17H10O8" "O8" "CHO" 17 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.037332393343 343.04484374956 -0.686778999807617 0.69 343 342.661562170648 0.338437829352074 13 0.470588235294118 0.588235294117647 5 26.3105820998 25 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +83060413.1933036 281.211001381458 568.425162618952 "C17H28O3" "O3" "CHO" 17 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.203724929298 281.21112121226 -0.427655992061161 0.43 281 280.896998665093 0.103001334906935 4 0.176470588235294 1.64705882352941 1 21.5541419046231 20 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +230236263.21915 379.212284879755 518.279575036733 "C21H30O6" "O6" "CHO" 21 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 378.205008427595 379.21151514296 2.03523691595365 2.04 379 378.788853054733 0.211146945266933 7 0.285714285714286 1.42857142857143 1 29.0926337454462 27 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +125118805.619925 443.1746165 542.787703082108 "C17H30O13" "O13" "CHO" 17 30 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 442.16734004784 443.17591749906 -2.94232283155927 2.94 443 442.679763764078 0.320236235921982 3 0.764705882352941 1.76470588235294 -10 34.0129723882231 30 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +45025441.1768761 381.117061017739 454.156310850182 "C18H20O9" "O9" "CHO" 18 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.109784565579 381.11800869086 -2.49315634452131 2.49 381 380.691502302665 0.308497697335099 9 0.5 1.11111111111111 0 29.2392870952846 27 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +109326428.810938 257.1892988 481.207835147204 "C18H24O" "O" "CHO" 18 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.18202234784 257.18999184006 -2.70526422426389 2.71 257 256.902118931337 0.0978810686625025 7 0.0555555555555556 1.33333333333333 6 19.7063627221462 19 1 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +76661013.9381832 257.210887710932 674.763077067104 "C15H28O3" "O3" "CHO" 15 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.203611258772 257.21112121226 -0.911389682634148 0.91 257 256.923683735899 0.0763162641013651 2 0.2 1.86666666666667 -1 19.7079880584692 18 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +119671996.035182 259.117335579209 280.279991122528 "C12H18O6" "O6" "CHO" 12 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.110059127049 259.11761476016 -1.08163529907137 1.08 259 258.828002847455 0.171997152545487 4 0.5 1.5 -2 19.8546414083077 18 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +22776609.220408 343.139271121947 550.824278018571 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.131994669787 343.13874413236 1.54031074325601 1.54 343 342.756118746348 0.243881253651637 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +24998681.9485614 295.081303597845 329.360222259527 "C14H14O7" "O7" "CHO" 14 14 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.074027145685 295.08122925486 0.252803641879144 0.25 295 294.751813178114 0.248186821886236 8 0.5 1 1 22.6210732925154 21 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +20144898.0223243 311.163470541142 713.748984753899 "C20H22O3" "O3" "CHO" 20 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.156194088982 311.16417102086 -2.25847405703116 2.26 311 310.81602263013 0.183977369869581 10 0.15 1.1 7 23.8582226591308 23 1 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +85663254.4653719 345.153384582158 397.994917483733 "C16H24O8" "O8" "CHO" 16 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.146108129998 345.15439419616 -2.93367839454246 2.93 345 344.767983229476 0.232016770523501 5 0.5 1.5 -3 26.4728552110769 24 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +141165831.831464 345.153385295514 453.556568938417 "C16H24O8" "O8" "CHO" 16 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.146108843354 345.15439419616 -2.9316055596394 2.93 345 344.767983942036 0.232016057964074 5 0.5 1.5 -3 26.4728552110769 24 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +175855378.328113 385.127072703372 150.809527868777 "C21H20O7" "O7" "CHO" 21 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.119796251212 385.12817944626 -2.88124407749732 2.88 385 384.697036373426 0.302963626574012 12 0.333333333333333 0.952380952380952 5 29.5477617687769 28 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +75580878.0997705 451.269958186889 736.922918854 "C25H38O7" "O7" "CHO" 25 38 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 450.262681734729 451.26903002046 2.06138875527594 2.06 451 450.766066120119 0.233933879880965 7 0.28 1.52 0 34.6355195052538 32 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +185784824.022966 345.190388635287 541.77928411575 "C17H28O7" "O7" "CHO" 17 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.183112183127 345.19077970146 -1.13621545959698 1.14 345 344.804945963549 0.19505403645087 4 0.411764705882353 1.64705882352941 -3 26.4756540961 24 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +81540220.6851706 285.133163013579 393.806020185072 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125886561419 285.13326482396 -0.358328423514073 0.36 285 284.814780776497 0.185219223503282 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +543746299.289386 345.226539852126 333.616356909498 "C18H32O6" "O6" "CHO" 18 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.219263399966 345.22716520676 -1.81673340364347 1.82 345 344.841056813616 0.15894318638351 3 0.333333333333333 1.77777777777778 -3 26.4784529811231 24 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +241999271.396477 259.205236189027 287.878102408943 "C18H26O" "O" "CHO" 18 26 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.197959736867 259.20564190386 -1.57133245129792 1.57 259 258.915805306666 0.0841946933336999 6 0.0555555555555556 1.44444444444444 5 19.8614127270538 19 1 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +28779334.8264582 261.07560237228 458.5967248 "C14H12O5" "O5" "CHO" 14 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.06832592012 261.07574994646 -0.567443880306754 0.57 261 260.78408302233 0.215916977669963 9 0.357142857142857 0.857142857142857 4 20.0052671918692 19 0.9 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +174704884.455585 285.169348485716 501.530254761226 "C15H24O5" "O5" "CHO" 15 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.162072033556 285.16965032926 -1.06222319474163 1.06 285 284.850925843612 0.149074156387769 4 0.333333333333333 1.6 -1 21.8586441443923 20 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +86619392.119046 347.184420901798 697.841956525437 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.177144449638 347.18530039306 -2.54058153788362 2.54 347 346.796751675818 0.203248324182482 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +113257986.164616 347.185288296729 596.921805641379 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.178011844569 347.18530039306 -0.0349425167485945 0.03 347 346.797618102208 0.202381897792407 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +65532261.471101 261.170161949777 518.925320372871 "C13H24O5" "O5" "CHO" 13 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.162885497617 261.16965032926 1.96653921663979 1.97 261 260.878537013758 0.121462986241966 2 0.384615384615385 1.84615384615385 -3 20.0124902982385 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +98626047.8549004 261.170161949777 490.819456407632 "C13H24O5" "O5" "CHO" 13 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.162885497617 261.16965032926 1.96653921663979 1.97 261 260.878537013758 0.121462986241966 2 0.384615384615385 1.84615384615385 -3 20.0124902982385 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Ambiguous" +191718970.017912 261.205849255758 730.50823624959 "C14H28O4" "O4" "CHO" 14 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.198572803598 261.20603583456 -0.71706312607748 0.72 261 260.914184470974 0.0858155290256377 1 0.285714285714286 2 -3 20.0152891832615 18 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +96804643.8676134 263.091078275692 415.848778436571 "C14H14O5" "O5" "CHO" 14 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.083801823532 263.09140001026 -1.22760188058718 1.23 263 262.797308427343 0.202691572657159 8 0.357142857142857 1 3 20.1603171967769 19 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +160684596.175896 347.242588877017 679.869025842429 "C18H34O6" "O6" "CHO" 18 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.235312424857 347.24281527056 -0.653871904142043 0.65 347 346.854854700156 0.145145299844273 2 0.333333333333333 1.88888888888889 -4 26.6335029860308 24 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +142510898.540788 349.149373282303 589.195287331684 "C15H24O9" "O9" "CHO" 15 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.142096830143 349.14930881846 0.185165320643262 0.19 349 348.75950997294 0.24049002705965 4 0.6 1.6 -5 26.7801563358692 24 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +92542698.4865638 287.200184358761 645.449181776633 "C19H26O2" "O2" "CHO" 19 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.192907906601 287.20055652616 -1.300407482745 1.3 287 286.879494067179 0.120505932821231 7 0.105263157894737 1.36842105263158 5 22.014867698 21 1 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +27692883.4464109 263.127733321539 757.5359329 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.120456869379 263.12778551556 -0.199122272380325 0.2 263 262.833922543838 0.166077456161815 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +136425803.284235 263.14851971634 390.974019834917 "C12H22O6" "O6" "CHO" 12 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.14124326418 263.14891488776 -1.50747518808947 1.51 263 262.854685728365 0.145314271634959 2 0.5 1.83333333333333 -4 20.1647414181231 18 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +259596125.240035 263.163819110387 546.375731748164 "C16H22O3" "O3" "CHO" 16 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.156542658227 263.16417102086 -1.34236769157847 1.34 263 262.869968038972 0.13003196102801 6 0.1875 1.375 3 20.1659149668231 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +275477507.754538 263.163819607727 593.941935 "C16H22O3" "O3" "CHO" 16 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.156543155567 263.16417102086 -1.34047057822559 1.34 263 262.869968535757 0.130031464243302 6 0.1875 1.375 3 20.1659149668231 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +159930995.896627 263.163819608309 639.294761 "C16H22O3" "O3" "CHO" 16 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.156543156149 263.16417102086 -1.34046835831646 1.34 263 262.869968536338 0.130031463662021 6 0.1875 1.375 3 20.1659149668231 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +56081070.7362733 263.185017197282 594.648490048518 "C13H26O5" "O5" "CHO" 13 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.177740745122 263.18530039306 -1.08016713096862 1.08 263 262.891142455894 0.108857544106229 1 0.384615384615385 2 -4 20.1675403031462 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +30407203.4090923 263.199915346605 712.6438282 "C17H26O2" "O2" "CHO" 17 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.192638894445 263.20055652616 -2.44545215944584 2.45 263 262.90602396981 0.0939760301898218 5 0.117647058823529 1.52941176470588 3 20.1687138518462 19 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +30963996.3413598 355.08071503204 352.91818589659 "C19H14O7" "O7" "CHO" 19 14 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.07343857988 355.08122925486 -1.45230555000477 1.45 355 354.684228733491 0.315771266508534 13 0.368421052631579 0.736842105263158 6 27.2364579079 26 1 40 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +143984427.74691 355.103164121187 518.7081723 "C16H18O9" "O9" "CHO" 16 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.095887669027 355.10235862706 2.27479096780805 2.27 355 354.706652755785 0.293347244215056 8 0.5625 1.125 -1 27.2380832442231 25 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +79158431.5800819 355.160039122111 142.842921735156 "C14H26O10" "O10" "CHO" 14 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.152762669951 355.15987350456 0.467644385391221 0.47 355 354.763464249575 0.236535750425162 2 0.714285714285714 1.85714285714286 -8 27.2425074655692 24 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +229054657.465192 265.085380461518 192.484144128907 "C17H12O3" "O3" "CHO" 17 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.078104009358 265.08592070186 -2.04575969680392 2.05 265 264.789383757532 0.21061624246812 12 0.176470588235294 0.705882352941177 9 20.3137418653615 20 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +58976495.0391841 265.0853887339 1152.90192761909 "C17H12O3" "O3" "CHO" 17 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.07811228174 265.08592070186 -2.01443412104185 2.01 265 264.789392020677 0.210607979323129 12 0.176470588235294 0.705882352941177 9 20.3137418653615 20 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +24588005.3346294 265.085390693353 1318.93141229107 "C17H12O3" "O3" "CHO" 17 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.078114241193 265.08592070186 -2.00701413105645 2.01 265 264.789393977942 0.210606022058073 12 0.176470588235294 0.705882352941177 9 20.3137418653615 20 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +177410863.610612 265.128242926885 165.527702987117 "C11H20O7" "O7" "CHO" 11 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.120966474725 265.12817944626 0.240346784411027 0.24 265 264.832198362287 0.167801637712898 2 0.636363636363636 1.81818181818182 -5 20.3169925380077 18 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Ambiguous" +65394892.2966515 265.128242926885 164.788837031027 "C11H20O7" "O7" "CHO" 11 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.120966474725 265.12817944626 0.240346784411027 0.24 265 264.832198362287 0.167801637712898 2 0.636363636363636 1.81818181818182 -5 20.3169925380077 18 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +26521127.6835277 397.22215052784 727.0764127 "C21H32O7" "O7" "CHO" 21 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.21487407568 397.22207982906 0.178435451652685 0.18 397 396.778608725943 0.221391274057282 6 0.333333333333333 1.52380952380952 -1 30.4780617982231 28 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +42658820.1590005 319.210598237136 663.933500704501 "C16H30O6" "O6" "CHO" 16 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.203321784976 319.21151514296 -2.88150927777495 2.88 319 318.854164831449 0.145835168550548 2 0.375 1.875 -4 24.4772491300615 22 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +120794574.511169 399.091022150712 360.489096360729 "C17H18O11" "O11" "CHO" 17 18 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.083745698552 399.09218787166 -2.92833093687196 2.93 399 398.645393550065 0.35460644993509 9 0.647058823529412 1.05882352941176 -2 30.6219162630385 28 0.9 36 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +37270164.0739961 295.029615170202 254.800589621744 "C9H10O11" "O11" "CHO" 9 10 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.022338718042 295.02958761646 0.0937130904729096 0.09 295 294.700182466231 0.299817533769158 5 1.22222222222222 1.11111111111111 -6 22.6171008587923 20 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +26171063.7244504 303.179388727235 503.308229307823 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172112275075 303.18021501536 -2.73449498288323 2.73 303 302.840855913303 0.159144086696699 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +187506413.301998 357.190170905733 562.829691066334 "C18H28O7" "O7" "CHO" 18 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.182894453573 357.19077970146 -1.70922224636742 1.71 357 356.791329169911 0.20867083008909 5 0.388888888888889 1.55555555555556 -2 27.3987310191769 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +25918601.3651627 357.190171580685 616.976112620306 "C18H28O7" "O7" "CHO" 18 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.182895128525 357.19077970146 -1.70732728410489 1.71 357 356.791329844109 0.208670155890786 5 0.388888888888889 1.55555555555556 -2 27.3987310191769 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +350997402.83209 267.12236751965 513.278411228934 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.11509106749 267.12270013786 -1.24990359849309 1.25 267 266.824096297717 0.175903702282767 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +373187454.807193 267.12236904666 694.825338792587 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.1150925945 267.12270013786 -1.24416543500502 1.24 267 266.824097823022 0.175902176977843 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +119762382.344795 267.122369547836 754.569058710899 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.115093095676 267.12270013786 -1.24228212732374 1.24 267 266.824098323639 0.175901676361491 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +920636657.315155 267.122418171045 300.687673473364 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.115141718885 267.12270013786 -1.05956697214396 1.06 267 266.824146892554 0.175853107445619 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +766738141.138855 267.12295386121 554.150345090884 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.11567740905 267.12270013786 0.953432554317845 0.95 267 266.824681984563 0.175318015437028 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +156965852.977695 359.133009244498 342.586811552539 "C16H22O9" "O9" "CHO" 16 22 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.125732792338 359.13365875466 -1.8136372300198 1.81 359 358.73199811803 0.268001881969667 6 0.5625 1.375 -3 27.5481832540385 25 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +44847522.8912832 359.169545232044 560.696280710949 "C17H26O8" "O8" "CHO" 17 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.162268779884 359.17004425996 -1.39330119184308 1.39 359 358.768493309166 0.231506690833726 5 0.470588235294118 1.52941176470588 -3 27.5509821390615 25 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +254183012.75028 359.206083268496 330.613525182747 "C18H30O7" "O7" "CHO" 18 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.198806816336 359.20642976526 -0.96733087157752 0.97 359 358.80499054692 0.195009453079706 4 0.388888888888889 1.66666666666667 -3 27.5537810240846 25 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +108659137.204579 359.242629666219 651.70093778167 "C19H34O6" "O6" "CHO" 19 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.235353214059 359.24281527056 -0.518107270435131 0.52 359 358.841496136609 0.158503863390877 3 0.315789473684211 1.78947368421053 -3 27.5565799091077 25 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +53635895.7402612 359.278267806528 646.039841791667 "C20H38O5" "O5" "CHO" 20 38 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.270991354368 359.27920077586 -2.60408839816273 2.6 359 358.877094483052 0.122905516947696 2 0.25 1.9 -3 27.5593787941308 25 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +94501986.4388212 269.102340645907 509.750583 "C13H16O6" "O6" "CHO" 13 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.095064193747 269.10196469636 1.40229939771406 1.4 269 268.801858568293 0.198141431706858 6 0.461538461538462 1.23076923076923 0 20.6226683264769 19 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +159642708.384546 269.123664111593 126.124454687561 "C10H20O8" "O8" "CHO" 10 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.116387659433 269.12309406856 2.12610291346772 2.13 269 268.823158224007 0.176841775993182 1 0.8 2 -7 20.6242936628 18 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +54818277.8662213 361.184760991827 551.007935 "C17H28O8" "O8" "CHO" 17 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.177484539667 361.18569432376 -2.5913111537762 2.59 361 360.781458861029 0.218541138971261 4 0.470588235294118 1.64705882352941 -4 27.7060321439692 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +270332205.929435 407.22659111443 371.886923599262 "C19H34O9" "O9" "CHO" 19 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.21931466227 407.22755913746 -2.38300591591165 2.38 407 406.771878264798 0.228121735201739 3 0.473684210526316 1.78947368421053 -6 31.2477140527154 28 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +161305884.711567 361.200420442837 555.742338896937 "C21H28O5" "O5" "CHO" 21 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.193143990677 361.20095045686 -1.47147171399301 1.47 361 360.797100826556 0.202899173444109 8 0.238095238095238 1.33333333333333 3 27.7072056926692 26 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +33605035.0957564 361.200421125726 608.6628259 "C21H28O5" "O5" "CHO" 21 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.193144673566 361.20095045686 -1.46957581454054 1.47 361 360.797101508682 0.202898491317683 8 0.238095238095238 1.33333333333333 3 27.7072056926692 26 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +48809173.1293542 361.236350311805 672.148863647299 "C22H32O4" "O4" "CHO" 22 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.229073859645 361.23733596216 -2.73617657909937 2.74 361 360.832990575911 0.167009424088803 7 0.181818181818182 1.45454545454545 3 27.7100045776923 26 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +44586969.8169834 269.190034324818 620.327888224073 "C19H24O" "O" "CHO" 19 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.182757872658 269.18999184006 0.158417186656811 0.16 269 268.889454327659 0.110545672341175 8 0.0526315789473684 1.26315789473684 7 20.6294396452231 20 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +59149270.3098 269.210778723392 599.095938543424 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203502271232 269.21112121226 -1.27697388379719 1.28 269 268.910175562852 0.0898244371479109 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +32682955.1988247 269.210779255202 704.2091732 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203502803042 269.21112121226 -1.27499102135361 1.27 269 268.910176094068 0.0898239059317234 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +20481777.922575 269.210779759833 737.849164277252 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203503307673 269.21112121226 -1.27310949627133 1.27 269 268.910176598136 0.089823401864237 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +24255903.1921241 269.210779760648 720.797751903011 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203503308488 269.21112121226 -1.27310645745205 1.27 269 268.91017659895 0.0898234010501255 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +41631276.8930532 497.273872984588 697.231700134634 "C26H40O9" "O9" "CHO" 26 40 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 496.266596532428 497.27450932886 -1.28226295388005 1.28 497 496.718612535575 0.281387464424995 7 0.346153846153846 1.53846153846154 -2 38.1744025289769 35 0.9 54 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +123640709.900031 363.202121477666 411.488671632464 "C17H30O8" "O8" "CHO" 17 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.194845025506 363.20134438756 2.14550294331381 2.15 363 362.796566744127 0.203433255872937 3 0.470588235294118 1.76470588235294 -5 27.8610821488769 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +51893745.8590981 271.154134758418 656.324952666371 "C14H22O5" "O5" "CHO" 14 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.146858306258 271.15400026546 0.497851275615826 0.5 271 270.851361629168 0.148638370831748 4 0.357142857142857 1.57142857142857 -1 20.7805172164077 19 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +91882157.7966795 271.190086449064 522.454214855012 "C15H26O4" "O4" "CHO" 15 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.182809996904 271.19038577076 -1.10784877836682 1.11 271 270.887273175835 0.112726824164724 3 0.266666666666667 1.73333333333333 -1 20.7833161014308 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +118392146.634107 271.19008799915 676.348553095899 "C15H26O4" "O4" "CHO" 15 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.18281154699 271.19038577076 -1.10211159712884 1.1 271 270.88727472419 0.11272527580951 3 0.266666666666667 1.73333333333333 -1 20.7833161014308 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +110994569.485144 271.190687279487 650.796587780275 "C15H26O4" "O4" "CHO" 15 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.183410827327 271.19038577076 1.11594093105462 1.12 271 270.887873335366 0.112126664634332 3 0.266666666666667 1.73333333333333 -1 20.7833161014308 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +34459265.8331405 365.143711940654 406.338450959632 "C15H24O10" "O10" "CHO" 15 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.136435488494 365.14422344076 -1.40469356037601 1.4 365 364.735989209859 0.264010790141356 4 0.666666666666667 1.6 -6 28.0105343837385 25 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +147091957.187123 365.180231127588 483.715202310024 "C16H28O9" "O9" "CHO" 16 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.172954675428 365.18060894606 -1.037469881067 1.04 365 364.772467619142 0.227532380857724 3 0.5625 1.75 -6 28.0133332687615 25 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +131532782.672512 273.133144150694 543.853265769681 "C13H20O6" "O6" "CHO" 13 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.125867698534 273.13326482396 -0.44344650884242 0.44 273 272.828161241877 0.171838758122817 4 0.461538461538462 1.53846153846154 -2 20.9327683362923 19 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +105849829.691487 415.232862859968 632.541304240809 "C21H34O8" "O8" "CHO" 21 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.225586407808 415.23264451516 0.527115695300077 0.53 415 414.76921013578 0.230789864219503 5 0.380952380952381 1.61904761904762 -3 31.863489851 29 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +329460600.930341 293.138129661566 591.901953921204 "C16H20O5" "O5" "CHO" 16 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.130853209406 293.13835020166 -0.754935987016544 0.75 293 292.810809007212 0.189190992788497 7 0.3125 1.25 2 22.4716210576538 21 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +20714290.9423802 415.320307417715 738.838470715591 "C27H42O3" "O3" "CHO" 27 42 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.313030965555 415.32067165886 -0.87914479566723 0.88 415 414.856557052153 0.143442947846893 7 0.111111111111111 1.55555555555556 4 31.8702611697462 30 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +39307060.671197 417.174399864334 354.780846852846 "C19H28O10" "O10" "CHO" 19 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 416.167123412174 417.17552356836 -2.70012685460488 2.7 417 416.708579202583 0.291420797417459 6 0.526315789473684 1.47368421052632 -4 32.0129420858615 29 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +72580500.7774554 367.197211867348 361.73699122551 "C16H30O9" "O9" "CHO" 16 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.189935415188 367.19625900986 2.60208540940941 2.6 367 366.787196180189 0.212803819810574 2 0.5625 1.875 -7 28.1683832736692 25 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +128211811.762306 303.143971383947 417.593907069203 "C14H22O7" "O7" "CHO" 14 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.136694931787 303.14382951006 0.469568540937938 0.47 303 302.805478117337 0.194521882662741 4 0.5 1.57142857142857 -3 23.2412733121462 21 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +85935594.4512671 445.279071745936 438.506395746307 "C23H40O8" "O8" "CHO" 23 40 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.271795293776 445.27959470656 -1.17711866829922 1.18 445 444.781869156486 0.218130843513961 4 0.347826086956522 1.73913043478261 -4 34.1747937118769 31 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +57454732.6112836 275.127778314385 596.885863938794 "C16H18O4" "O4" "CHO" 16 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.120501862225 275.12778551556 -0.0262701072405876 0.03 275 274.820568179242 0.179431820758225 8 0.25 1.125 4 21.0861930048769 20 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +78231118.4735492 369.081520498199 272.577506155769 "C16H16O10" "O10" "CHO" 16 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.074244046039 369.08162318556 -0.278985456478217 0.28 369 368.66940077519 0.330599224810442 9 0.625 1 -1 28.3134112871846 26 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +224376384.963835 275.200046063441 585.376096089965 "C18H26O2" "O2" "CHO" 18 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.192769611281 275.20055652616 -1.86169285098841 1.86 275 274.892755233484 0.10724476651643 6 0.111111111111111 1.44444444444444 4 21.0917907749231 20 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +56867766.8623996 421.1484238 509.011694849857 "C21H24O9" "O9" "CHO" 21 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 420.14114734784 421.14930881846 -2.10647889544541 2.11 421 420.67816570762 0.321834292380345 10 0.428571428571429 1.14285714285714 1 32.3186178743308 30 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +28975700.2017335 483.237975188856 632.257381918728 "C28H34O7" "O7" "CHO" 28 34 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 482.230698736696 483.23772989286 0.508669391364644 0.51 483 482.698387348713 0.301612651287371 12 0.25 1.21428571428571 5 37.0946502646692 35 0.9 58 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +36270223.0034787 421.207574941315 265.735987316107 "C19H32O10" "O10" "CHO" 19 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 420.200298489155 421.20682369596 1.78782679996146 1.79 421 420.737250800242 0.262749199758161 4 0.526315789473684 1.68421052631579 -6 32.3230420956769 29 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +41307727.9201299 303.194974912944 600.053642705637 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187698460784 303.19547114846 -1.64214333842672 1.64 303 302.856424695338 0.143575304661852 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +27645670.1253526 303.194976080426 732.293432901961 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187699628266 303.19547114846 -1.63827989895686 1.64 303 302.856425861516 0.14357413848353 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +50666396.1325807 333.117750541239 396.23390841223 "C14H20O9" "O9" "CHO" 14 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.110474089079 333.11800869086 -0.7773004501354 0.78 333 332.745788285049 0.254211714951111 5 0.642857142857143 1.42857142857143 -4 25.5469794029769 23 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +196163697.761911 425.179504475429 632.520617319769 "C21H28O9" "O9" "CHO" 21 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.172228023269 425.18060894606 -2.60382589435143 2.6 425 424.704745242354 0.295254757645523 8 0.428571428571429 1.33333333333333 -1 32.6287178841462 30 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +26463899.0512268 425.238330358159 360.171596790792 "C19H36O10" "O10" "CHO" 19 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.231053905999 425.23812382356 0.486844603059823 0.49 425 424.763505439578 0.236494560421704 2 0.526315789473684 1.89473684210526 -8 32.6331421054923 29 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +114158475.339527 425.28893742047 734.716075542769 "C24H40O6" "O6" "CHO" 24 40 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.28166096831 425.28976546196 -1.95163158392081 1.95 425 424.814055993591 0.18594400640859 5 0.25 1.66666666666667 -1 32.6371145392154 30 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +262949275.010957 427.137910260031 339.935481969123 "C23H22O8" "O8" "CHO" 23 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.130633807871 427.13874413236 -1.95684671046824 1.96 427 426.660964253562 0.339035746438185 13 0.347826086956522 0.956521739130435 5 32.7793436677077 31 0.9 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +58978791.4201547 373.184936094587 585.058700801063 "C18H28O8" "O8" "CHO" 18 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.177659642427 373.18569432376 -2.03727750275073 2.04 373 372.768234461064 0.231765538935576 5 0.444444444444444 1.55555555555556 -3 28.6291090670462 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +298388466.739265 373.257503 708.797984063577 "C20H36O6" "O6" "CHO" 20 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.25022654784 373.25846533436 -2.58518139510992 2.59 373 372.840720337623 0.159279662377457 3 0.3 1.8 -3 28.6347068370923 26 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +34833788.7601509 373.272987109714 721.783204640829 "C24H36O3" "O3" "CHO" 24 36 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.265710657554 373.27372146746 -1.9726709308197 1.97 373 372.856187157641 0.14381284235867 7 0.125 1.5 4 28.6358803857923 27 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +50713117.48 279.122437941579 487.5904432 "C15H18O5" "O5" "CHO" 15 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.115161489419 279.12270013786 -0.942761550888026 0.94 279 278.810767333809 0.189232666190605 7 0.333333333333333 1.2 2 21.3934941296692 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +84274327.8321213 279.122437941754 525.057931932435 "C15H18O5" "O5" "CHO" 15 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.115161489594 279.12270013786 -0.94276092157659 0.94 279 278.810767333984 0.189232666015755 7 0.333333333333333 1.2 2 21.3934941296692 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +25372514.2421394 279.144338186565 213.737970195823 "C12H22O7" "O7" "CHO" 12 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.137061734405 279.14382951006 1.82886991688993 1.83 279 278.832643124786 0.167356875213784 2 0.583333333333333 1.83333333333333 -5 21.3951194659923 19 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +139211582.372844 375.1643322 465.572975817896 "C17H26O9" "O9" "CHO" 17 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.15705574784 375.16495888226 -1.674917659137 1.67 375 374.745420355103 0.254579644896978 5 0.529411764705882 1.52941176470588 -4 28.7813601869308 26 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +147776009.117211 375.200415227562 550.195506456014 "C18H30O8" "O8" "CHO" 18 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.193138775402 375.20134438756 -2.48310271265999 2.48 375 374.781463092034 0.21853690796587 4 0.444444444444444 1.66666666666667 -4 28.7841590719538 26 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +97070848.9399767 279.180017243901 519.852726355578 "C13H26O6" "O6" "CHO" 13 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.172740791741 279.18021501536 -0.710966352910406 0.71 279 278.868282342568 0.131717657431977 1 0.461538461538462 2 -5 21.3979183510154 19 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +31707981.101934 279.19504137854 568.272127724537 "C17H26O3" "O3" "CHO" 17 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.18776492638 279.19547114846 -1.54489152359917 1.54 279 278.883289701124 0.116710298875944 5 0.176470588235294 1.52941176470588 2 21.3990918997154 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +27475368.3814662 339.158545393482 814.320100767564 "C21H22O4" "O4" "CHO" 21 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.151268941322 339.15908564316 -1.59765681111326 1.6 339 338.779837931794 0.220162068206093 11 0.19047619047619 1.04761904761905 7 26.0116776300769 25 1 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +209136036.28307 289.165009761513 404.200863400491 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157733309353 289.16456495156 1.54363357824334 1.54 289 288.842125528333 0.157874471666901 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +20959968.0858809 391.248836372012 666.876085752277 "C23H34O5" "O5" "CHO" 23 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.241559919852 391.24790064826 2.39780650791881 2.4 391 390.811964426064 0.188035573935679 7 0.217391304347826 1.47826086956522 2 30.0185095535462 28 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +85321046.7634184 391.263373288753 487.995891799603 "C27H34O2" "O2" "CHO" 27 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.256096836593 391.26315678136 0.554782858533661 0.55 391 390.826485110754 0.173514889245837 11 0.0740740740740741 1.25925925925926 9 30.0196831022462 29 1 56 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +36852206.0101355 377.181146807019 469.199297785449 "C17H28O9" "O9" "CHO" 17 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.173870354859 377.18060894606 1.42982009491112 1.43 377 376.759982968914 0.240017031085586 4 0.529411764705882 1.64705882352941 -5 28.9364101918385 26 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +38576129.9708501 377.195891928277 524.677014542771 "C21H28O6" "O6" "CHO" 21 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.188615476117 377.19586507916 0.071371423464582 0.07 377 376.774711625638 0.225288374361696 8 0.285714285714286 1.33333333333333 2 28.9375837405385 27 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +32464299.6689346 377.195892625204 567.284280690343 "C21H28O6" "O6" "CHO" 21 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.188616173044 377.19586507916 0.0732240233358634 0.07 377 376.774712321787 0.225287678212851 8 0.285714285714286 1.33333333333333 2 28.9375837405385 27 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +46803445.2332361 377.231285904249 693.789473947398 "C22H32O5" "O5" "CHO" 22 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.224009452089 377.23225058446 -2.56411123891076 2.56 377 376.810066080381 0.189933919619477 7 0.227272727272727 1.45454545454545 2 28.9403826255615 27 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +67338762.2016111 379.195440331224 576.185730623586 "C17H30O9" "O9" "CHO" 17 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 378.188163879064 379.19625900986 -2.16473891619747 2.16 379 378.772027314975 0.227972685024554 3 0.529411764705882 1.76470588235294 -6 29.0914601967462 26 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +207681525.520783 441.174557814796 417.287868938403 "C21H28O10" "O10" "CHO" 21 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 440.167281362636 441.17552356836 -2.19406031487968 2.19 441 440.68193836227 0.318061637730409 8 0.476190476190476 1.33333333333333 -2 33.8590959320154 31 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +38068599.099451 293.102438823963 514.793304632014 "C15H16O6" "O6" "CHO" 15 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.095162371803 293.10196469636 1.62319567076438 1.62 293 292.775158022317 0.224841977683411 8 0.4 1.06666666666667 2 22.4688221726308 21 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +26635985.2740878 365.217691637346 492.546088668655 "C17H32O8" "O8" "CHO" 17 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.210415185186 365.21699445136 1.91423956294624 1.91 365 364.80988630016 0.190113699839571 2 0.470588235294118 1.88235294117647 -6 28.0161321537846 25 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +100186527.57926 293.160354698608 323.357755615816 "C13H24O7" "O7" "CHO" 13 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.153078246448 293.15947957386 2.99543223456338 3 293 292.833009227579 0.1669907724214 2 0.538461538461538 1.84615384615385 -5 22.4732463939769 20 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +102870801.123346 381.119058609284 513.83989365742 "C18H20O9" "O9" "CHO" 18 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.111782157124 381.11800869086 2.76213070290003 2.76 381 380.693497663681 0.306502336318601 9 0.5 1.11111111111111 0 29.2392870952846 27 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +72508119.5500422 381.174975139903 454.535353898596 "C16H28O10" "O10" "CHO" 16 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.167698687743 381.17552356836 -1.44259614601445 1.44 381 380.749351757403 0.250648242597265 3 0.625 1.75 -7 29.2437113166308 26 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +110189528.203936 381.175971421112 263.908422538507 "C16H28O10" "O10" "CHO" 16 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.168694968952 381.17552356836 1.17803690309422 1.18 381 380.750346926155 0.24965307384474 3 0.625 1.75 -7 29.2437113166308 26 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +175100488.276844 477.231975614841 726.686649982369 "C22H36O11" "O11" "CHO" 22 36 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 476.224699162681 477.23303844586 -2.23178474533239 2.23 477 476.699094127477 0.300905872522947 5 0.5 1.63636363636364 -6 36.6327509225923 33 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +129278756.702755 399.1637843 418.869196353694 "C19H26O9" "O9" "CHO" 19 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.15650784784 399.16495888226 -2.95005164257337 2.95 399 398.718074452487 0.281925547513026 7 0.473684210526316 1.36842105263158 -2 30.6275140330846 28 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +39693650.03 479.226167330729 531.184191332583 "C25H34O9" "O9" "CHO" 25 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 478.218890878569 479.22755913746 -2.91039680261822 2.91 479 478.69105911108 0.308940888920176 9 0.36 1.36 0 36.7861755911769 34 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +446622175.208976 447.222095357102 549.51250135672 "C21H34O10" "O10" "CHO" 21 34 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 446.214818904942 447.22247375976 -0.84802799448736 0.85 447 446.72272317013 0.277276829870345 5 0.476190476190476 1.61904761904762 -5 34.3242459467385 31 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +193091134.575252 385.11287648203 295.37829693985 "C17H20O10" "O10" "CHO" 17 20 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.10560002987 385.11292331316 -0.121922538907357 0.12 385 384.682856003712 0.317143996288451 8 0.588235294117647 1.17647058823529 -2 29.5465882200769 27 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +61406524.5214969 331.174754468635 466.664218485144 "C16H26O7" "O7" "CHO" 16 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.167478016475 331.17512963766 -1.13629915114426 1.14 331 330.804961779217 0.195038220782521 4 0.4375 1.625 -3 25.3975271681154 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +129765991.223512 321.205872765715 635.935530285942 "C19H28O4" "O4" "CHO" 19 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.198596313555 321.20603583456 -0.509274078215951 0.51 321 320.847211418665 0.15278858133513 6 0.210526315789474 1.47368421052632 2 24.6306737986462 23 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +120468581.501674 311.220928811078 695.818675516397 "C18H30O4" "O4" "CHO" 18 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.213652358918 311.22168589836 -2.44053501900128 2.44 311 310.873416741649 0.126583258351047 4 0.222222222222222 1.66666666666667 0 23.8626468804769 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +80811414.3992582 453.138436436 493.038948676533 "C21H24O11" "O11" "CHO" 21 24 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.13115998384 453.13913806306 -1.55182195362753 1.55 453 452.632458009725 0.367541990275186 10 0.523809523809524 1.14285714285714 -1 34.7793739700692 32 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +179664754.461159 285.133163602482 445.618057634032 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125887150322 285.13326482396 -0.356255739433519 0.36 285 284.814781364742 0.185218635257911 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +68244536.7337096 285.133164180486 486.650771716186 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125887728326 285.13326482396 -0.354221415084951 0.35 285 284.814781942101 0.185218057899306 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +260884371.899441 285.133164708043 546.080449677056 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125888255883 285.13326482396 -0.352364642383981 0.35 285 284.814782469069 0.185217530931368 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +247453001.176331 313.128264107885 226.969029141876 "C15H20O7" "O7" "CHO" 15 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.120987655725 313.12817944626 0.271246178111766 0.27 313 312.778622290824 0.22137770917584 6 0.466666666666667 1.33333333333333 -1 24.0093002303154 22 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +19994492.969678 387.165573626116 671.709005556582 "C18H26O9" "O9" "CHO" 18 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.158297173956 387.16495888226 1.59194781138265 1.59 387 386.733261087829 0.26673891217149 6 0.5 1.44444444444444 -3 29.7044371100077 27 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +100244422.659936 405.226999159025 625.841143662361 "C23H32O6" "O6" "CHO" 23 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.219722706865 405.22716520676 -0.410785831692737 0.41 405 404.774519071634 0.225480928365812 8 0.260869565217391 1.39130434782609 2 31.0938375965077 29 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +63678411.6553312 285.242386384294 749.111262209133 "C17H32O3" "O3" "CHO" 17 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.235109932134 285.24242133986 -0.122981168610347 0.12 285 284.92388218742 0.0761178125798097 2 0.176470588235294 1.88235294117647 -1 21.8642419144385 20 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +296657495.913035 287.1061535 205.01103129315 "C20H14O2" "O2" "CHO" 20 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.09887704784 287.10665614336 -1.7568868678561 1.76 287 286.785568204115 0.214431795885332 14 0.1 0.7 12 22.0076445916308 22 1 42 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +100839859.3 347.186155724485 570.000706326422 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.178879272325 347.18530039306 2.47077876843481 2.47 347 346.798484561386 0.201515438614024 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +182471087.501807 389.216169966051 376.938757837776 "C19H32O8" "O8" "CHO" 19 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.208893513891 389.21699445136 -2.12381870375921 2.12 389 388.781567713571 0.218432286428822 4 0.421052631578947 1.68421052631579 -4 29.8622859999385 27 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +439889384.048066 389.216171560415 480.762056517527 "C19H32O8" "O8" "CHO" 19 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.208895108255 389.21699445136 -2.11971172063763 2.12 389 388.781569306155 0.218430693845164 4 0.421052631578947 1.68421052631579 -4 29.8622859999385 27 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +393795305.099982 287.185161414748 652.805244441464 "C15H26O5" "O5" "CHO" 15 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.177884962588 287.18530039306 -0.485636100172797 0.49 287 286.864487897919 0.135512102080781 3 0.333333333333333 1.73333333333333 -2 22.0136941493 20 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +65159554.4889356 461.254260642514 701.634794390176 "C26H36O7" "O7" "CHO" 26 36 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 460.246984190354 461.25337995666 1.9135070609788 1.91 461 460.739220014426 0.260779985573606 9 0.269230769230769 1.38461538461538 2 35.4035464234231 33 0.9 54 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +72555454.7573709 389.267699617064 755.576135852524 "C24H36O4" "O4" "CHO" 24 36 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.260423164904 389.26863608976 -2.41197052312261 2.41 389 388.833039826116 0.16696017388449 7 0.166666666666667 1.5 3 29.8662584336615 28 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +117031422.667616 349.221171421555 527.042657536609 "C17H32O7" "O7" "CHO" 17 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.213894969395 349.22207982906 -2.60876294157388 2.61 349 348.831227941749 0.168772058251307 2 0.411764705882353 1.88235294117647 -5 26.7857541059154 24 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +46342665.2913125 391.159539171341 456.968384070374 "C17H26O10" "O10" "CHO" 17 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.152262719181 391.15987350456 -0.856930103756844 0.86 391 390.722766935445 0.277233064554707 5 0.588235294117647 1.52941176470588 -5 30.0117382348 27 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +81016541.3588408 363.164969124192 341.856174 "C16H26O9" "O9" "CHO" 16 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.157692672032 363.16495888226 0.0282803106293501 0.03 363 362.759455875303 0.24054412469718 4 0.5625 1.625 -5 27.8582832638538 25 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +154969918.301191 363.201194044798 552.132759317953 "C17H30O8" "O8" "CHO" 17 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.193917592638 363.20134438756 -0.415089140559947 0.42 363 362.795640346839 0.204359653161134 3 0.470588235294118 1.76470588235294 -5 27.8610821488769 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +87274320.0453515 317.159563126499 414.946979590079 "C15H24O7" "O7" "CHO" 15 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.152286674339 317.15947957386 0.264279723834504 0.26 317 316.80541992494 0.194580075059946 4 0.466666666666667 1.6 -3 24.3194002401308 22 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +91187303.6660579 391.284150943424 959.524657137378 "C24H38O4" "O4" "CHO" 24 38 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.276874491264 391.28428615356 -0.346446701969797 0.35 391 390.84723956491 0.152760435089647 6 0.166666666666667 1.58333333333333 2 30.0213084385692 28 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +79201627.83209 393.175031462207 416.238379146144 "C17H28O10" "O10" "CHO" 17 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.167755010047 393.17552356836 -1.25483583656805 1.25 393 392.736008709614 0.26399129038623 4 0.588235294117647 1.64705882352941 -6 30.1667882397077 27 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +87007847.15 291.179404224032 399.958236683969 "C14H26O6" "O6" "CHO" 14 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.172127771872 291.18021501536 -2.79417370029456 2.79 291 290.854270699999 0.145729300000539 2 0.428571428571429 1.85714285714286 -4 22.3209952740923 20 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +47956517.2200772 291.179405415394 502.797118651757 "C14H26O6" "O6" "CHO" 14 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.172128963234 291.18021501536 -2.79006798092049 2.79 291 290.854271890031 0.145728109968786 2 0.428571428571429 1.85714285714286 -4 22.3209952740923 20 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +40395156.2043273 291.231420762583 686.974925372166 "C19H30O2" "O2" "CHO" 19 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.224144310423 291.23185665376 -1.50191217908893 1.5 291 290.906229156419 0.093770843581126 5 0.105263157894737 1.57894736842105 3 22.3249677078154 21 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +113570826.893987 293.101764263631 385.68658416586 "C15H16O6" "O6" "CHO" 15 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.094487811471 293.10196469636 -0.686191411715069 0.69 293 292.774484215205 0.225515784795277 8 0.4 1.06666666666667 2 22.4688221726308 21 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +52797386.7866564 415.231729 732.4912798 "C21H34O8" "O8" "CHO" 21 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.22445254784 415.23264451516 -2.21019100734898 2.21 415 414.768077541891 0.231922458109352 5 0.380952380952381 1.61904761904762 -3 31.863489851 29 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +187943279.485802 475.158462093816 465.679009252778 "C24H26O10" "O10" "CHO" 24 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.151185641656 475.15987350456 -2.97671035465098 2.98 475 474.627895910174 0.37210408982645 12 0.416666666666667 1.08333333333333 2 36.4732766963385 34 0.9 50 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +124607407.063774 319.138668138025 597.899913788873 "C14H22O8" "O8" "CHO" 14 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.131391685865 319.13874413236 -0.238877196496738 0.24 319 318.78231505013 0.217684949870318 4 0.571428571428571 1.57142857142857 -4 24.4716513600154 22 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +338683412.3 475.252989006723 555.218476808722 "C23H38O10" "O10" "CHO" 23 38 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.245712554563 475.25377388736 -1.65500839804245 1.66 475 474.722317273485 0.277682726514911 5 0.434782608695652 1.65217391304348 -5 36.4804998027077 33 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +145863853.52124 445.205951584873 506.792449620506 "C21H32O10" "O10" "CHO" 21 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.198675132713 445.20682369596 -1.96333563296878 1.96 445 444.708830642048 0.291169357951901 6 0.476190476190476 1.52380952380952 -4 34.1691959418308 31 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +54150998.5761738 477.264156713207 627.8149972 "C30H36O5" "O5" "CHO" 30 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 476.256880261047 477.26355071206 1.27242497098615 1.27 477 476.731239292141 0.26876070785886 13 0.166666666666667 1.2 8 36.6350980199923 35 1 62 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +63613921.39 343.1392698 421.807094942433 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.13199334784 343.13874413236 1.53644689843183 1.54 343 342.756117425878 0.243882574122495 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +56626978.6924683 367.210432662759 502.229690938331 "C20H30O6" "O6" "CHO" 20 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.203156210599 367.21151514296 -2.9559554107508 2.96 367 366.800402213142 0.199597786857851 6 0.3 1.5 0 28.1695568223692 26 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +36944895.7384413 303.179389287395 551.138931683107 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172112835235 303.18021501536 -2.73264119985139 2.73 303 302.840856472838 0.159143527162144 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +133549548.968376 321.133270127935 600.7851595 "C17H20O6" "O6" "CHO" 17 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.125993675775 321.13326482396 0.0165683984000277 0.02 321 320.774689849639 0.225310150361224 8 0.352941176470588 1.17647058823529 2 24.6250760286 23 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +190287258.055721 399.272966232984 608.910988866428 "C22H38O6" "O6" "CHO" 22 38 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.265689780824 399.27411539816 -2.88542348861363 2.89 399 398.827134471949 0.17286552805075 4 0.272727272727273 1.72727272727273 -2 30.6359106881538 28 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +182508696.061768 481.2428022 553.715133724983 "C25H36O9" "O9" "CHO" 25 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 480.23552574784 481.24320920126 -0.847503439684491 0.85 481 480.70544218784 0.294557812159951 8 0.36 1.44 -1 36.9412255960846 34 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +39312805.54 357.191078835296 713.991286040034 "C18H28O7" "O7" "CHO" 18 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.183802383136 357.19077970146 0.839829981178803 0.84 357 356.792236085672 0.207763914328325 5 0.388888888888889 1.55555555555556 -2 27.3987310191769 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +80943151.9241955 297.096777873609 401.423138306218 "C14H16O7" "O7" "CHO" 14 16 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.089501421449 297.09687931866 -0.342616170062967 0.34 297 296.765036957296 0.234963042703953 7 0.5 1.14285714285714 0 22.7761232974231 21 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +106318648.873581 401.216734788988 700.929372046688 "C20H32O8" "O8" "CHO" 20 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.209458336828 401.21699445136 -0.648816180110935 0.65 401 400.768732598619 0.231267401381217 5 0.4 1.6 -3 30.7853629230154 28 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +136472445.084707 401.25232657584 504.278939117413 "C21H36O7" "O7" "CHO" 21 36 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.24505012368 401.25337995666 -2.63183971822829 2.63 401 400.804284643364 0.195715356636356 4 0.333333333333333 1.71428571428571 -3 30.7881618080385 28 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +390714472.170174 403.195373883544 366.743322132985 "C19H30O9" "O9" "CHO" 19 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 402.188097431384 403.19625900986 -2.20077700374462 2.2 403 402.745162327085 0.254837672914505 5 0.473684210526316 1.57894736842105 -4 30.9376140429 28 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +331938011.127053 323.205878222536 547.67045804277 "C15H30O7" "O7" "CHO" 15 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.198601770376 323.20642976526 -1.71180979981446 1.71 323 322.844983651526 0.155016348474476 1 0.466666666666667 2 -6 24.7845502548538 22 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +150254622.324098 405.117557643625 526.160117609672 "C20H20O9" "O9" "CHO" 20 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.110281191465 405.11800869086 -1.11614887320756 1.12 405 404.665199759608 0.334800240392042 11 0.45 1 2 31.0854409414385 29 0.9 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +57119850.849138 405.174458892601 366.377942312432 "C18H28O10" "O10" "CHO" 18 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.167182440441 405.17552356836 -2.63424593876459 2.63 405 404.722037472141 0.277962527858904 5 0.555555555555556 1.55555555555556 -5 31.0898651627846 28 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +58557563.408792 427.122512631448 380.113689434319 "C19H22O11" "O11" "CHO" 19 22 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.115236179288 427.12348799926 -2.28897661750039 2.29 427 426.645583818108 0.354416181891565 9 0.578947368421053 1.15789473684211 -2 32.7781701190077 30 0.9 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +243240488.427689 297.206071467924 695.35502263217 "C17H28O4" "O4" "CHO" 17 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.198795015764 297.20603583456 0.120302190983355 0.12 297 296.874208513407 0.125791486592789 4 0.235294117647059 1.64705882352941 0 22.7845199524923 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +34614863.0460611 297.241827977623 757.048835394514 "C18H32O3" "O3" "CHO" 18 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.234551525463 297.24242133986 -2.00301495516188 2 297 296.909925097068 0.0900749029319172 3 0.166666666666667 1.77777777777778 0 22.7873188375154 21 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +52518307.9459649 491.28413541346 756.175605110329 "C24H42O10" "O10" "CHO" 24 42 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.2768589613 491.28507401496 -1.91443157638775 1.91 491 490.735563158929 0.264436841071301 4 0.416666666666667 1.75 -6 37.7136767356 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +82406287.8747297 493.205422007142 486.370020786624 "C25H32O10" "O10" "CHO" 25 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 492.198145554982 493.20682369596 -2.84781409820296 2.85 493 492.654704426836 0.345295573163753 10 0.4 1.28 0 37.8615036341385 35 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +85305596.5712013 493.206890820874 414.205857094437 "C25H32O10" "O10" "CHO" 25 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 492.199614368714 493.20682369596 0.136377420914572 0.14 493 492.656171600478 0.343828399522295 10 0.4 1.28 0 37.8615036341385 35 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +33373472.0155047 325.16402905807 548.587070877256 "C17H24O6" "O6" "CHO" 17 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.15675260591 325.16456495156 -1.653192431402 1.65 325 324.800947998343 0.199052001656696 6 0.352941176470588 1.41176470588235 0 24.9351760384154 23 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +100361000.933728 495.294759651395 547.857144204317 "C27H42O8" "O8" "CHO" 27 42 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 494.287483199235 495.29524477036 -0.981451041128317 0.98 495 494.74170909801 0.258290901989596 7 0.296296296296296 1.55555555555556 -1 38.0221514090923 35 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +32460416.1209947 495.29476249602 735.576324970442 "C27H42O8" "O8" "CHO" 27 42 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 494.28748604386 495.29524477036 -0.975696034458519 0.98 495 494.741711939459 0.258288060540963 7 0.296296296296296 1.55555555555556 -1 38.0221514090923 35 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +185861972.792419 495.330264255328 453.86473923413 "C28H46O7" "O7" "CHO" 28 46 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 494.322987803168 495.33163027566 -2.76341656295205 2.76 495 494.777174057186 0.222825942814495 6 0.25 1.64285714285714 -1 38.0249502941154 35 0.9 58 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +295862489.021964 411.149591256616 428.377022754123 "C16H26O12" "O12" "CHO" 16 26 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 410.142314804456 411.14970274916 -0.27183867633433 0.27 411 410.690497949979 0.309502050020967 4 0.75 1.625 -8 31.5494174074615 28 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +57595619.0838362 377.093673051125 181.050367952247 "C11H20O14" "O14" "CHO" 11 20 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.086396598965 377.09258180236 2.9015906315412 2.9 377 376.672606886998 0.327393113002302 2 1.27272727272727 1.81818181818182 -12 28.9296388730923 25 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +50862179.0014252 315.252136121319 789.019972115281 "C18H34O4" "O4" "CHO" 18 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.244859669159 315.25298602596 -2.70459361506848 2.7 315 314.900122769794 0.0998772302058342 2 0.222222222222222 1.88888888888889 -2 24.1727468902923 22 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +29723974.2244966 349.23781288152 691.368366589972 "C21H32O4" "O4" "CHO" 21 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.23053642936 349.23733596216 1.36955065708166 1.37 349 348.847850819711 0.1521491802892 6 0.19047619047619 1.52380952380952 2 26.7869276546154 25 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +40896153.9837994 363.216055246917 497.096593823017 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.208778794757 363.21660052066 -1.50541283072955 1.51 363 362.810484954807 0.189515045193218 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +67589660.09 363.216055919457 574.411124963564 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.208779467297 363.21660052066 -1.50355605347341 1.5 363 362.810485626596 0.189514373404165 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +40086407.7 413.289060226891 679.963315890054 "C23H40O6" "O6" "CHO" 23 40 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.281783774731 413.28976546196 -1.71056567803959 1.71 413 412.827577970089 0.172422029911274 4 0.260869565217391 1.73913043478261 -2 31.7140376161385 29 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +46040200.17 327.252015016946 658.095065550794 "C19H34O4" "O4" "CHO" 19 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.244738564786 327.25298602596 -2.97632083897008 2.98 327 326.886602493444 0.1133975065556 3 0.210526315789474 1.78947368421053 -1 25.0958238133692 23 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +78540133.0292901 329.04517009725 269.61610842653 "C20H8O5" "O5" "CHO" 20 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.03789364509 329.04444981886 2.19571703122261 2.2 329 328.677755320766 0.32224467923362 17 0.25 0.4 12 25.2336287205154 25 1 42 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +70944135.2838794 329.086022088275 265.629257953111 "C14H16O9" "O9" "CHO" 14 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.078745636115 329.08670856326 -2.09240919789361 2.09 329 328.718561696093 0.281438303906725 7 0.642857142857143 1.14285714285714 -2 25.2368793931615 23 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +29240036.8725875 319.065234654476 197.811833210515 "C12H14O10" "O10" "CHO" 12 14 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.057958202316 319.06597312176 -2.32180099540967 2.32 319 318.708963563064 0.291036436935599 6 0.833333333333333 1.16666666666667 -4 24.4660535899692 22 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +95078086.23782 329.15893578973 434.437210016758 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.15165933757 329.15947957386 -1.65711223615308 1.66 329 328.791393981458 0.208606018542184 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +284292788.823409 355.210943064153 675.512969882082 "C19H30O6" "O6" "CHO" 19 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.203666611993 355.21151514296 -1.61511260592733 1.62 355 354.81431135182 0.185688648179564 5 0.315789473684211 1.57894736842105 -1 27.2464798992923 25 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +29614342.3405306 319.174630057078 500.183694102287 "C15H26O7" "O7" "CHO" 15 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.167353604918 319.17512963766 -1.57018178124012 1.57 319 318.818236813783 0.181763186217438 3 0.466666666666667 1.73333333333333 -4 24.4744502450385 22 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +429590390.378152 357.060661628738 220.05498160461 "C18H12O8" "O8" "CHO" 18 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.053385176578 357.06049381336 0.471320832753853 0.47 357 356.661964504132 0.338035495868439 13 0.444444444444444 0.666666666666667 5 27.3887090277846 26 0.9 38 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +308005120.473694 303.100771505425 319.592363389427 "C20H14O3" "O3" "CHO" 20 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.093495053265 303.10157076566 -2.64573798538009 2.65 303 302.762326476186 0.237673523814465 14 0.15 0.7 11 23.2380226395 23 1 42 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +214471518.584747 475.218232576265 250.541709044962 "C22H34O11" "O11" "CHO" 22 34 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.210956124105 475.21738838206 1.78020814175438 1.78 475 474.687599652368 0.312400347632149 6 0.5 1.54545454545455 -5 36.4777009176846 33 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +39143734.9735938 343.139270488266 475.726159211369 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.131994036106 343.13874413236 1.53845859252929 1.54 343 342.756118113375 0.243881886625047 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +35273875.6106678 305.123996515184 269.976599279106 "C13H20O8" "O8" "CHO" 13 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.116720063024 305.12309406856 2.96743508144166 2.97 305 304.783292334824 0.216707665176045 4 0.615384615384615 1.53846153846154 -4 23.3935244320308 21 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +100573690.941214 369.080570529955 349.516992272572 "C16H16O10" "O10" "CHO" 16 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.073294077795 369.08162318556 -2.85990758332166 2.86 369 368.668451867689 0.331548132311354 9 0.625 1 -1 28.3134112871846 26 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +74449513.4572079 419.350763475007 1143.21590497992 "C27H46O3" "O3" "CHO" 27 46 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.343487022847 419.35197178646 -2.88832380672387 2.89 419 418.882512666205 0.117487333794884 5 0.111111111111111 1.7037037037037 2 32.1803611795615 30 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +259227215.371387 429.117121891048 285.741841936173 "C22H20O9" "O9" "CHO" 22 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 428.109845438888 429.11800869086 -2.07143054862239 2.07 429 428.63796587919 0.362034120809824 13 0.409090909090909 0.909090909090909 4 32.9315947875923 31 0.9 46 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +32633569.620638 369.154800312064 612.407069840937 "C18H24O8" "O8" "CHO" 18 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.147523859904 369.15439419616 1.1031336018654 1.1 369 368.74259876416 0.257401235840234 7 0.444444444444444 1.33333333333333 -1 28.3190090572308 26 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +242880441.895195 357.22731608727 668.748136523074 "C19H32O6" "O6" "CHO" 19 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.22003963511 357.22716520676 0.423559859767758 0.42 357 356.828432874806 0.171567125193633 4 0.315789473684211 1.68421052631579 -2 27.4015299042 25 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +35986674.4299451 421.222660577169 624.011111647018 "C23H32O7" "O7" "CHO" 23 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 420.215384125009 421.22207982906 1.38202486384296 1.38 421 420.75231959134 0.247680408659903 8 0.304347826086957 1.39130434782609 1 32.3242156443769 30 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +210876645.551131 423.221597268717 365.589412302709 "C19H34O10" "O10" "CHO" 19 34 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 422.214320816557 423.22247375976 -2.07593868740392 2.08 423 422.749024252321 0.250975747679377 3 0.526315789473684 1.78947368421053 -7 32.4780921005846 29 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +30923947.1620254 425.144207730325 251.658211086302 "C20H24O10" "O10" "CHO" 20 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.136931278165 425.14422344076 -0.0370409504051179 0.04 425 424.669487909911 0.330512090088632 9 0.5 1.2 -1 32.6259189991231 30 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +23742583.9868129 453.207050530091 680.029439687053 "C30H28O4" "O4" "CHO" 30 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.199774077931 453.20603583456 2.24390985838285 2.24 453 452.700995488705 0.299004511294584 17 0.133333333333333 0.933333333333333 13 34.7845199524923 34 1 62 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +38635978.2710286 313.092577089123 438.014775383973 "C14H16O8" "O8" "CHO" 14 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.085300636963 313.09179394096 2.50940419625908 2.51 313 312.742975120506 0.257024879493883 7 0.571428571428571 1.14285714285714 -1 24.0065013452923 22 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +2866614638.10936 347.169662029247 525.301262496472 "C16H26O8" "O8" "CHO" 16 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.162385577087 347.17004425996 -1.10419481990682 1.1 347 346.782009283155 0.217990716844554 4 0.5 1.625 -4 26.6279052159846 24 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +176224154.038383 455.191820302786 276.053125694939 "C22H30O10" "O10" "CHO" 22 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 454.184543850626 455.19117363216 1.42380588408967 1.42 455 454.683549049741 0.316450950258911 8 0.454545454545455 1.36363636363636 -2 34.93722286 32 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +64145286.061469 317.195190050743 511.290437867449 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.187913598583 317.19586507916 -2.13489633208909 2.13 317 316.841007067842 0.158992932157844 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +162142340.697144 427.231514985323 619.712805409946 "C22H34O8" "O8" "CHO" 22 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.224238533163 427.23264451516 -2.65008353567928 2.65 427 426.754464458981 0.245535541018683 6 0.363636363636364 1.54545454545455 -2 32.7865667740769 30 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +34595153.0938893 427.268252024474 641.3649827 "C23H38O7" "O7" "CHO" 23 38 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.260975572314 427.26903002046 -1.82516352787356 1.83 427 426.791160477226 0.208839522773758 5 0.304347826086957 1.65217391304348 -2 32.7893656591 30 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +100517568.736948 317.195948120701 488.816631466851 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.188671668541 317.19586507916 0.262632878589794 0.26 317 316.841764291332 0.158235708667519 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +28188694.0424859 429.247175603522 615.939768413852 "C22H36O8" "O8" "CHO" 22 36 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 428.239899151362 429.24829457896 -2.61296399563221 2.61 429 428.767874372527 0.23212562747301 5 0.363636363636364 1.63636363636364 -3 32.9416167789846 30 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +89769290.3862443 305.195533200865 605.508612508463 "C15H28O6" "O6" "CHO" 15 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.188256748705 305.19586507916 -1.09102928088623 1.09 305 304.854749142003 0.145250857997326 2 0.4 1.86666666666667 -4 23.3991222020769 21 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +59228223.6524961 431.190611176672 383.319783016533 "C20H30O10" "O10" "CHO" 20 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.183334724512 431.19117363216 -1.30747856232739 1.31 431 430.709139888154 0.290860111845859 6 0.5 1.5 -4 33.0910690138462 30 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +200220556.786759 431.190612941439 474.452095459263 "C20H30O10" "O10" "CHO" 20 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.183336489279 431.19117363216 -1.30337619681113 1.3 431 430.709141650951 0.290858349049415 6 0.5 1.5 -4 33.0910690138462 30 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +170770239.526967 431.226661791359 607.215329482923 "C21H34O9" "O9" "CHO" 21 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.219385339199 431.22755913746 -2.08578723223078 2.09 431 430.745150248403 0.254849751597305 5 0.428571428571429 1.61904761904762 -4 33.0938678988692 30 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +22013112.2118084 339.106580480059 327.420339850909 "C16H18O8" "O8" "CHO" 16 18 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.099304027899 339.10744400476 -2.55405642873525 2.55 339 338.727931042858 0.272068957142494 8 0.5 1.125 0 26.0077051963538 24 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +209692788.969247 465.249295415341 643.653286430642 "C25H36O8" "O8" "CHO" 25 36 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 464.242018963181 465.24829457896 2.15585048346023 2.16 465 464.729793895736 0.270206104263877 8 0.32 1.44 0 35.7108475482154 33 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +121944899.124135 497.238159226791 499.248413991038 "C25H36O10" "O10" "CHO" 25 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 496.230882774631 497.23812382356 0.0713442720397286 0.07 497 496.682938656079 0.317061343920955 8 0.4 1.44 -2 38.1716036439538 35 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +44243604.0536408 475.195989091064 322.257402666297 "C25H30O9" "O9" "CHO" 25 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.188712638904 475.19625900986 -0.569222313393415 0.57 475 474.665381004441 0.334618995558856 11 0.36 1.2 2 36.4760755813615 34 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +52303812.5565681 325.070417593142 520.893027979179 "C18H12O6" "O6" "CHO" 18 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.063141140982 325.07066456876 -0.762121903509029 0.76 325 324.707441060813 0.292558939186733 13 0.333333333333333 0.666666666666667 7 24.9279529320462 24 1 38 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +367749132.137514 469.243345845043 517.606786549861 "C24H36O9" "O9" "CHO" 24 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 468.236069392883 469.24320920126 0.291826691639089 0.29 469 468.719384533047 0.280615466952895 7 0.375 1.5 -2 36.0181486730077 33 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +113808329.61477 471.1848752 512.472131326782 "C22H30O11" "O11" "CHO" 22 30 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.17759874784 471.18608825446 -2.57999203537532 2.58 471 470.658745958982 0.341254041018431 8 0.5 1.36363636363636 -3 36.1676009078692 33 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +223658659.720138 447.09139876759 415.664281683558 "C21H18O11" "O11" "CHO" 21 18 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 446.08412231543 447.09218787166 -1.76895798455237 1.77 447 446.592172517597 0.407827482402865 13 0.523809523809524 0.857142857142857 2 34.3142239553462 32 0.9 44 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +58712688.8564936 437.236933767701 555.738575794214 "C20H36O10" "O10" "CHO" 20 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 436.229657315541 437.23812382356 -2.72804895081931 2.73 437 436.748711101363 0.25128889863737 3 0.5 1.8 -7 33.5562190285692 30 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +239934364.335943 437.238162319587 665.100468516562 "C20H36O10" "O10" "CHO" 20 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 436.230885867427 437.23812382356 0.0882469084756837 0.09 437 436.749938281437 0.250061718563359 3 0.5 1.8 -7 33.5562190285692 30 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +78796986.19 341.2679074 705.902855496979 "C20H36O4" "O4" "CHO" 20 36 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.26063094784 341.26863608976 -2.14156353597865 2.14 341 340.886844605851 0.113155394148691 3 0.2 1.8 -1 26.1739507413538 24 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +72312819.1198315 355.175910412071 611.326494 "C18H26O7" "O7" "CHO" 18 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.168633959911 355.17512963766 2.20452726789633 2.2 355 354.779317817511 0.220682182489327 6 0.388888888888889 1.44444444444444 -1 27.2436810142692 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +45716375.2765709 393.262926721809 653.837283078889 "C23H36O5" "O5" "CHO" 23 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.255650269649 393.26355071206 -1.59077441087969 1.59 393 392.823805824584 0.176194175416356 6 0.217391304347826 1.56521739130435 1 30.1735595584538 28 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +362512968.698093 355.2468814 707.535399 "C20H34O5" "O5" "CHO" 20 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.23960494784 355.24790064826 -2.87728488216105 2.88 355 354.850209558601 0.149790441399432 4 0.25 1.7 -1 27.2492787843154 25 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +86859399.8559147 355.262156982465 698.565919844877 "C24H34O2" "O2" "CHO" 24 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.254880530305 355.26315678136 -2.82225863342334 2.82 355 354.865468084214 0.134531915786283 8 0.0833333333333333 1.41666666666667 6 27.2504523330154 26 1 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +154767265.090762 445.243769673943 413.50348345992 "C22H36O9" "O9" "CHO" 22 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.236493221783 445.24320920126 1.2616538523965 1.26 445 444.746606503102 0.253393496897957 5 0.409090909090909 1.63636363636364 -4 34.1719948268538 31 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +185666090.711719 489.233159021977 259.83519995575 "C23H36O11" "O11" "CHO" 23 36 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.225882569817 489.23303844586 0.24696789194788 0.25 489 488.686876906007 0.313123093992999 6 0.478260869565217 1.56521739130435 -5 37.5558278456692 34 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +99714586.9799142 345.2626947225 493.411436871986 "C19H36O5" "O5" "CHO" 19 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.25541827034 345.26355071206 -2.48649553365583 2.49 345 344.877171313139 0.122828686860771 2 0.263157894736842 1.89473684210526 -3 26.4812518661461 24 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +20237778.0565095 325.090866276771 423.007399915154 "C15H16O8" "O8" "CHO" 15 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.083589824611 325.09179394096 -2.86242259124015 2.86 325 324.727866911259 0.272133088740532 8 0.533333333333333 1.06666666666667 0 24.9295782683692 23 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +247786456.210708 399.200174337473 621.187494172124 "C20H30O8" "O8" "CHO" 20 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.192897885313 399.20134438756 -2.9384001905252 2.94 399 398.754423856519 0.245576143480889 6 0.4 1.5 -2 30.6303129181077 28 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +30399054.0064401 347.1852896 765.380535554909 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.17801314784 347.18530039306 -0.0311777744917806 0.03 347 346.797619404023 0.202380595976706 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +43806205.673003 389.106970579626 357.842218786833 "C16H20O11" "O11" "CHO" 16 20 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.099694127466 389.10783793546 -2.23487894244579 2.23 389 388.672490260157 0.327509739843379 7 0.6875 1.25 -4 29.8538893448692 27 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +177394412.931401 479.247284515764 532.673064340043 "C22H38O11" "O11" "CHO" 22 38 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 478.240008063604 479.24868850966 -2.93575165667854 2.94 479 478.712152716477 0.287847283522638 4 0.5 1.72727272727273 -7 36.7878009275 33 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +57039232.48 347.206122573127 568.626579332248 "C17H30O7" "O7" "CHO" 17 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.198846120967 347.20642976526 -0.887328587126523 0.89 347 346.818429114866 0.181570885133567 3 0.411764705882353 1.76470588235294 -4 26.6307041010077 24 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +180126372.423406 323.090507435166 270.515507155958 "C19H14O5" "O5" "CHO" 19 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.083230983006 323.09140001026 -2.77125602367144 2.77 323 322.729741688207 0.270258311792645 13 0.263157894736842 0.736842105263158 8 24.7757018121615 24 1 40 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" +28701234.6470017 323.148186729244 553.65884771082 "C17H22O6" "O6" "CHO" 17 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.140910277084 323.14891488776 -2.26037269018938 2.26 323 322.78735657707 0.212643422929659 7 0.352941176470588 1.29411764705882 1 24.7801260335077 23 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +21512821.0065846 385.206195894124 359.696166505138 "C16H32O10" "O10" "CHO" 16 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.198919441964 385.20682369596 -1.63405414287835 1.63 385 384.776071214516 0.223928785483679 1 0.625 2 -9 29.5538113264462 26 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +252333161.576034 489.176534443663 405.165210681627 "C25H28O10" "O10" "CHO" 25 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.169257991503 489.17552356836 2.07074756655367 2.07 489 488.630315555203 0.369684444796974 12 0.4 1.12 2 37.5514036243231 35 0.9 52 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +200517734.359424 385.221417117398 623.508988120007 "C20H32O7" "O7" "CHO" 20 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.214140665238 385.22207982906 -1.72484974345898 1.72 385 384.791275441636 0.208724558363542 5 0.35 1.6 -2 29.5549848751462 27 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +73273556.09 349.2369357 571.240075125326 "C21H32O4" "O4" "CHO" 21 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.22965924784 349.23733596216 -1.14942007194269 1.15 349 348.84697461766 0.153025382340445 6 0.19047619047619 1.52380952380952 2 26.7869276546154 25 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +384059413.267091 363.164041941685 438.162794940905 "C16H26O9" "O9" "CHO" 16 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.156765489525 363.16495888226 -2.53188856957992 2.53 363 362.758529728096 0.241470271903893 4 0.5625 1.625 -5 27.8582832638538 25 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +113403084.305227 391.195877648394 569.609680080601 "C18H30O9" "O9" "CHO" 18 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.188601196234 391.19625900986 -0.977377260197686 0.98 391 390.75906483663 0.240935163369841 4 0.5 1.66666666666667 -5 30.0145371198231 27 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +127662668.98437 325.127837292335 420.903240543658 "C16H20O7" "O7" "CHO" 16 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.120560840175 325.12817944626 -1.05563782837102 1.06 325 324.764796644657 0.235203355342776 7 0.4375 1.25 0 24.9323771533923 23 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +371894339.228317 351.215832566499 639.7126149 "C20H30O5" "O5" "CHO" 20 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 350.208556114339 351.21660052066 -2.19284808322963 2.19 351 350.823661830239 0.176338169761266 6 0.25 1.5 1 26.9391787745 25 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +57151594.4452635 363.216055919515 537.968656974198 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.208779467355 363.21660052066 -1.50355589339895 1.5 363 362.810485626654 0.189514373346242 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +45175181.244148 459.217860648932 668.313431835502 "C29H30O5" "O5" "CHO" 29 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 458.210584196772 459.21660052066 2.75010729884677 2.75 459 458.70509388327 0.294906116730374 15 0.172413793103448 1.03448275862069 10 35.2468710821923 34 1 60 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +39599211.7401061 317.231582346442 584.49623007505 "C17H32O5" "O5" "CHO" 17 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.224305894282 317.23225058446 -2.11317727799472 2.11 317 316.877358727579 0.122641272421333 2 0.294117647058824 1.88235294117647 -3 24.3249980101769 22 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +53921600.1095905 337.200762223553 709.006795269296 "C19H28O5" "O5" "CHO" 19 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.193485771393 337.20095045686 -0.559895759252138 0.56 337 336.824240840043 0.175759159957465 6 0.263157894736842 1.47368421052632 1 25.8610518465154 24 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +61030832.6324344 389.216173 632.124081379042 "C19H32O8" "O8" "CHO" 19 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.20889654784 389.21699445136 -2.1160034385431 2.12 389 388.781570744132 0.218429255867534 4 0.421052631578947 1.68421052631579 -4 29.8622859999385 27 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +59982004.244838 463.231981430094 626.611287819273 "C25H34O8" "O8" "CHO" 25 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 462.224704977934 463.23264451516 -1.43455133162741 1.43 463 462.714732461307 0.28526753869312 9 0.32 1.36 1 35.5557975433077 33 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +36168002.5894327 361.257541412133 630.174452369937 "C19H36O6" "O6" "CHO" 19 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.250264959973 361.25846533436 -2.56466772371481 2.56 361 360.854158014067 0.145841985932748 2 0.315789473684211 1.89473684210526 -4 27.7116299140154 25 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +38414450.717917 325.236429457353 659.856293752094 "C19H32O4" "O4" "CHO" 19 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.229153005193 325.23733596216 -2.79587692409351 2.8 325 324.873267554694 0.126732445306402 4 0.210526315789474 1.68421052631579 0 24.9407738084615 23 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +50777822.205204 397.18496843142 574.844171397523 "C20H28O8" "O8" "CHO" 20 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.17769197926 397.18569432376 -1.8322393075747 1.83 397 396.741468147384 0.258531852616215 7 0.4 1.4 -1 30.4752629132 28 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +53598390.3584446 397.163719653328 126.124458147576 "C23H24O6" "O6" "CHO" 23 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.156443201168 397.16456495156 -2.13374853935455 2.13 397 396.720243095867 0.279756904132796 12 0.260869565217391 1.04347826086957 6 30.4736375768769 29 1 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +21005951.1448888 387.12774950533 451.521696957375 "C17H22O10" "O10" "CHO" 17 22 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.12047305317 387.12857337696 -2.13371651470279 2.13 387 386.695479201794 0.30452079820634 7 0.588235294117647 1.29411764705882 -3 29.7016382249846 27 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +25364281.7907845 351.2158313 490.363765186995 "C20H30O5" "O5" "CHO" 20 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 350.20855484784 351.21660052066 -2.19646450480994 2.2 351 350.823660565154 0.176339434846057 6 0.25 1.5 1 26.9391787745 25 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +349260974.056504 489.268017849423 637.129135429991 "C24H40O10" "O10" "CHO" 24 40 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.260741397263 489.26942395116 -2.87981731428469 2.88 489 488.721696809775 0.278303190225074 5 0.416666666666667 1.66666666666667 -5 37.5586267306923 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +39140023.15 325.127838551333 560.894655251 "C16H20O7" "O7" "CHO" 16 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.120562099173 325.12817944626 -1.05175347336959 1.05 325 324.764797902249 0.235202097750573 7 0.4375 1.25 0 24.9323771533923 23 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +51475367.3472248 317.210354399221 717.805477481859 "C20H28O3" "O3" "CHO" 20 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.203077947061 317.21112121226 -2.42506506880756 2.43 317 316.856154483673 0.143845516326849 7 0.15 1.4 4 24.3233726738538 23 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +52393283.07 491.284134490824 666.933602068571 "C24H42O10" "O10" "CHO" 24 42 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.276858038664 491.28507401496 -1.91631344729786 1.92 491 490.735562237323 0.264437762677062 4 0.416666666666667 1.75 -6 37.7136767356 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +142643905.9 393.227346974401 598.613502542544 "C22H32O6" "O6" "CHO" 22 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.220070522241 393.22716520676 0.463432788483798 0.46 393 392.788265805839 0.211734194160556 7 0.272727272727273 1.45454545454545 1 30.1707606734308 28 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +23320690.2314763 373.272987878718 781.255642677449 "C24H36O3" "O3" "CHO" 24 36 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.265711426558 373.27372146746 -1.9706051871173 1.97 373 372.856187925787 0.143812074213315 7 0.125 1.5 4 28.6358803857923 27 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +107309196.49394 357.264464978148 636.256697246044 "C20H36O5" "O5" "CHO" 20 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.257188525988 357.26355071206 2.56630916509629 2.57 357 356.865540284901 0.134459715099069 3 0.25 1.8 -2 27.4043287892231 25 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +79707863.6820568 397.112746747401 464.29681253949 "C18H20O10" "O10" "CHO" 18 20 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.105470295241 397.11292331316 -0.445754406889588 0.45 397 396.669327106742 0.330672893257656 9 0.555555555555556 1.11111111111111 -1 30.4696651431538 28 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +132057132.194267 397.1424812 404.076878103199 "C26H20O4" "O4" "CHO" 26 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.13520474784 397.14343557936 -2.40922631605917 2.41 397 396.699028357586 0.300971642414027 17 0.153846153846154 0.769230769230769 13 30.4720122405538 30 1 54 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +38837016.6626511 485.258488261711 337.722594549089 "C21H40O12" "O12" "CHO" 21 40 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 484.251211809551 485.25925319576 -1.57962237442362 1.58 485 484.71664429862 0.283355701379946 2 0.571428571428571 1.9047619047619 -10 37.2501520572 33 0.9 44 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +113081048.207898 431.117327296086 247.49298824642 "C18H22O12" "O12" "CHO" 18 22 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.110050843926 431.11840262156 -2.50011705584495 2.5 431 430.635937837004 0.364062162996106 8 0.666666666666667 1.22222222222222 -4 33.0854712438 30 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +164676967.893588 407.190204755182 521.225247528797 "C18H30O10" "O10" "CHO" 18 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.182928303022 407.19117363216 -2.38532176140585 2.39 407 406.735532534884 0.264467465115956 4 0.555555555555556 1.66666666666667 -6 31.2449151676923 28 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +63235729.7170566 455.1553356912 412.542057431017 "C21H26O11" "O11" "CHO" 21 26 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 454.14805923904 455.15478812686 1.20569565107293 1.21 455 454.647105177198 0.352894822801716 9 0.523809523809524 1.23809523809524 -2 34.9344239749769 32 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +68646429.0655883 465.268149677628 729.836184742859 "C22H40O10" "O10" "CHO" 22 40 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 464.260873225468 465.26942395116 -2.7447359996614 2.74 465 464.748627105185 0.251372894814608 3 0.454545454545455 1.81818181818182 -7 35.7124728845385 32 0.9 46 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +80527655.0799489 467.228397204067 471.278114970534 "C24H34O9" "O9" "CHO" 24 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 466.221120751907 467.22755913746 1.79757323231274 1.8 467 466.706685801724 0.293314198275652 8 0.375 1.41666666666667 -1 35.8630986681 33 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +45769326.6890002 493.278923581597 700.382164 "C27H40O8" "O8" "CHO" 27 40 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 492.271647129437 493.27959470656 -1.36332239925241 1.36 493 492.728123928777 0.271876071223403 8 0.296296296296296 1.48148148148148 0 37.8671014041846 35 0.9 56 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +21531882.7994248 363.21605732406 651.075543296237 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.2087808719 363.21660052066 -1.49967816544492 1.5 363 362.81048702963 0.189512970369606 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +189334426.6146 337.148417267114 385.823145937461 "C14H24O9" "O9" "CHO" 14 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.141140814954 337.14930881846 -2.65231248944874 2.65 337 336.771954332449 0.228045667550532 3 0.642857142857143 1.71428571428571 -6 25.8570794127923 23 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +20123496.3352387 347.186159770673 916.413537150913 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.178883318513 347.18530039306 2.4824668817021 2.48 347 346.798488603056 0.201511396943999 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +195349108.645953 341.232378812383 709.710553229585 "C19H32O5" "O5" "CHO" 19 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.225102360223 341.23225058446 0.376891423174207 0.38 341 340.851355689773 0.148644310227382 4 0.263157894736842 1.68421052631579 -1 26.1711518563308 24 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +45176710.36 359.097394102907 403.277372223719 "C15H18O10" "O10" "CHO" 15 18 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.090117650747 359.09727324936 0.337494784261608 0.34 359 358.696422744625 0.303577255375387 7 0.666666666666667 1.2 -3 27.5453843690154 25 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +67744372.5019238 487.158936326527 407.39710485226 "C25H26O10" "O10" "CHO" 25 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 486.151659874367 487.15987350456 -1.92774829407455 1.93 487 486.614970306149 0.385029693850981 13 0.4 1.04 3 37.3963536194154 35 0.9 52 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +74121122.1371541 375.273570098515 603.440780305108 "C20H38O6" "O6" "CHO" 20 38 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.266293646355 375.27411539816 -1.45698304728174 1.46 375 374.854536277605 0.145463722395334 2 0.3 1.9 -4 28.789756842 26 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +37759740.2752352 473.305633297866 722.679872406269 "C32H40O3" "O3" "CHO" 32 40 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 472.298356845706 473.30502159506 1.29516183389428 1.3 473 472.777135999409 0.222864000590505 13 0.09375 1.25 10 36.3305957802231 35 1 66 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +535202709.558973 353.231194910443 672.430895554886 "C20H32O5" "O5" "CHO" 20 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 352.223918458283 353.23225058446 -2.99716731788856 3 353 352.836773802585 0.163226197414929 5 0.25 1.6 0 27.0942287794077 25 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +168575643.515804 489.225908389191 852.683963753106 "C30H32O6" "O6" "CHO" 30 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.218631937031 489.22716520676 -2.57429251322993 2.57 489 488.679634369342 0.320365630657648 15 0.2 1.06666666666667 9 37.5553760580461 36 1 62 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +109564114.644101 385.257944489233 667.9186397 "C21H36O6" "O6" "CHO" 21 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.250668037073 385.25846533436 -1.35548268434155 1.36 385 384.827762026682 0.172237973318261 4 0.285714285714286 1.71428571428571 -2 29.5577837601692 27 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +66148841.1742378 405.263125139133 689.337965079975 "C24H36O5" "O5" "CHO" 24 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.255848686973 405.26355071206 -1.05273165078792 1.05 405 404.81060471315 0.189395286849901 7 0.208333333333333 1.5 2 31.0966364815308 29 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +115920692.314267 491.247600943179 392.634507506035 "C23H38O11" "O11" "CHO" 23 38 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.240324491019 491.24868850966 -2.21843538086164 2.22 491 490.699069483364 0.300930516636356 5 0.478260869565217 1.65217391304348 -6 37.7108778505769 34 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +73363417.5242883 335.2071599542 624.756559793189 "C16H30O7" "O7" "CHO" 16 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 334.19988350204 335.20642976526 2.18488687771317 2.18 335 334.832864644793 0.16713535520654 2 0.4375 1.875 -5 25.7076271779308 23 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +37054163.5 365.122178727037 479.729402624714 "C18H20O8" "O8" "CHO" 18 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.114902274877 365.12309406856 -2.51388096804849 2.51 365 364.71448004042 0.285519959579631 9 0.444444444444444 1.11111111111111 1 28.0089090474154 26 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" +32443862.6521278 359.055391146165 221.217247724691 "C21H10O6" "O6" "CHO" 21 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.048114694005 359.05501450496 1.05192902719741 1.05 359 358.654466688759 0.345533311240672 17 0.285714285714286 0.476190476190476 11 27.5421336963692 27 1 44 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" +107652276.59232 427.15923980238 688.693640453773 "C20H26O10" "O10" "CHO" 20 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.15196335022 427.15987350456 -1.48703334604017 1.49 427 426.682269979153 0.317730020846739 8 0.5 1.3 -2 32.7809690040308 30 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +48628426.4219432 361.23727022846 570.916794956121 "C22H32O4" "O4" "CHO" 22 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.2299937763 361.23733596216 -0.182477031751223 0.18 361 360.833909465379 0.166090534620992 7 0.181818181818182 1.45454545454545 3 27.7100045776923 26 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +170571286.296424 339.070550358991 245.864983328484 "C15H14O9" "O9" "CHO" 15 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.063273906831 339.07105849946 -1.50309278824662 1.5 339 338.691941153345 0.308058846655456 9 0.6 0.933333333333333 0 26.0049063113308 24 0.9 32 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" +24648090.6055374 359.315741281198 962.470693829657 "C21H42O4" "O4" "CHO" 21 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.308464829038 359.31558628116 0.432588267352061 0.43 359 358.914526114506 0.0854738854943093 1 0.19047619047619 2 -3 27.5621776791538 25 0.9 44 1 0 0 0 0 0 0 0 0 0 "Unambiguous" +27226575.4338705 401.201634946775 365.030308554548 "C16H32O11" "O11" "CHO" 16 32 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.194358494615 401.20173831826 -0.258303203830612 0.26 401 400.753649617025 0.246350382975436 1 0.6875 2 -10 30.7841893743154 27 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +55333155.5355144 335.185749376643 666.329880674098 "C19H26O5" "O5" "CHO" 19 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 334.178472924483 335.18530039306 1.34354430155071 1.34 335 334.811477974479 0.188522025521365 7 0.263157894736842 1.36842105263158 2 25.7060018416077 24 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +52212079.6203627 467.264991468883 535.700400405852 "C25H38O8" "O8" "CHO" 25 38 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 466.257715016723 467.26394464276 2.24516633030752 2.25 467 466.743239205057 0.256760794942693 7 0.32 1.52 -1 35.8658975531231 33 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +62909956.9370373 375.09218553491 198.974140452875 "C15H18O11" "O11" "CHO" 15 18 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.08490908275 375.09218787166 -0.00624657638209986 0.01 375 374.673354249624 0.326645750376201 7 0.733333333333333 1.2 -4 28.7757624168846 26 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +230003939.579729 361.135022329164 223.462425992205 "C12H24O12" "O12" "CHO" 12 24 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.127745877004 361.13405268536 2.69249957858978 2.69 361 360.731775737001 0.268224262999183 1 1 2 -11 27.7020597102462 24 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +31702324.6337249 393.211652681097 675.482156964417 "C18H32O9" "O9" "CHO" 18 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.204376228937 393.21190907366 -0.653721831014225 0.65 393 392.772589036924 0.227410963076409 3 0.5 1.77777777777778 -6 30.1695871247308 27 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +448041787.24181 337.201587806962 282.461297081305 "C19H28O5" "O5" "CHO" 19 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.194311354802 337.20095045686 1.89577896021592 1.9 337 336.825065501598 0.174934498402308 6 0.263157894736842 1.47368421052632 1 25.8610518465154 24 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +349579787.690273 337.236493410108 661.721057781277 "C20H32O4" "O4" "CHO" 20 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.229216957948 337.23733596216 -2.50588589424017 2.51 337 336.859932128835 0.140067871164604 5 0.2 1.6 1 25.8638507315385 24 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +109569632.00546 389.253270057012 600.061954490506 "C20H36O7" "O7" "CHO" 20 36 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.245993604852 389.25337995666 -0.283067049661739 0.28 389 388.818626378239 0.181373621760827 3 0.35 1.8 -4 29.8650848849615 27 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" +106746438.674237 491.19062426219 403.437874733874 "C25H30O10" "O10" "CHO" 25 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.18334781003 491.19117363216 -1.12074384510482 1.12 491 490.642156423046 0.357843576954338 11 0.4 1.2 1 37.7064536292308 35 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" +40254237.4729523 373.273953413712 638.33986456304 "C24H36O3" "O3" "CHO" 24 36 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.266676961552 373.27372146746 0.62306477152937 0.62 373 372.857152382656 0.142847617344387 7 0.125 1.5 4 28.6358803857923 27 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" +49960413.4767509 483.296427046532 716.3730742 "C26H42O8" "O8" "CHO" 26 42 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 482.289150594372 483.29524477036 2.4513845492062 2.45 483 482.756773938522 0.243226061477856 6 0.307692307692308 1.61538461538462 -2 37.0990744860154 34 0.9 54 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" +459446839.554623 121.028406955477 216.207347867731 "C7H4O2" "O2" "CHO" 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.021130503317 121.02840582436 0.00942431539991429 0.01 121 120.893265555053 0.106734444947051 6 0.285714285714286 0.571428571428571 4 9.23239456709231 9 1 16 0.2 122.031729582056 53410998.8063454 224.66676457537 0 0 0 0 0 0 "Unambiguous" +1595587839.93053 121.028559025773 207.696869046148 "C7H4O2" "O2" "CHO" 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.021282573613 121.02840582436 1.27645205678646 1.28 121 120.893417455546 0.106582544454085 6 0.285714285714286 0.571428571428571 4 9.23239456709231 9 1 16 0.2 122.031910477811 111453762.090204 207.855893324489 0 0 0 0 0 0 "Unambiguous" +762712414.571087 121.028559025627 224.567988388618 "C7H4O2" "O2" "CHO" 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.021282573467 121.02840582436 1.27645084031775 1.28 121 120.8934174554 0.106582544599931 6 0.285714285714286 0.571428571428571 4 9.23239456709231 9 1 16 0.2 122.031910477811 111453762.090204 207.855893324489 0 0 0 0 0 0 "Unambiguous" +31578079.5835462 121.064839051124 670.934855605503 "C8H8O" "O" "CHO" 8 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.057562598964 121.06479132966 0.397488196219781 0.4 121 120.929656970296 0.0703430297035226 5 0.125 1 4 9.23519345211538 9 1 18 0.4 122.068097517923 19923361.3294357 134.560305806195 0 0 0 0 0 0 "Unambiguous" +133254582.894892 121.064480614559 462.7353718 "C8H8O" "O" "CHO" 8 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.057204162399 121.06479132966 -2.58805877716369 2.59 121 120.929298933965 0.070701066035042 5 0.125 1 4 9.23519345211538 9 1 18 0.4 122.068097517923 19923361.3294357 134.560305806195 0 0 0 0 0 0 "Unambiguous" +430665965.04085 121.064772496781 140.85424693604 "C8H8O" "O" "CHO" 8 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.057496044621 121.06479132966 -0.156865498728882 0.16 121 120.929590490269 0.0704095097313342 5 0.125 1 4 9.23519345211538 9 1 18 0.4 122.068097517923 19923361.3294357 134.560305806195 0 0 0 0 0 0 "Unambiguous" +321389414.137654 121.101133005817 422.3570953 "C9H12" "" "CH" 9 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.093856553657 121.10117683496 -0.36495741125817 0.36 121 120.965910398835 0.0340896011645526 4 0 1.33333333333333 4 9.23799233713846 9 1 20 0.6 122.104664227996 45834644.7589558 451.428059293806 0 0 0 0 0 0 "Unambiguous" +185078214.682774 127.039058673322 126.125181069972 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031782221162 127.03897051046 0.69952880503435 0.7 127 126.897205725493 0.102794274506863 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" +115368386.33415 127.038973541025 201.423232406822 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031697088865 127.03897051046 0.0240460541386595 0.02 127 126.897120688256 0.102879311744374 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" +381803778.307465 127.039058673366 154.69058659011 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031782221206 127.03897051046 0.699529154127052 0.7 127 126.897205725537 0.102794274462909 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" +80027118.1286337 127.039058916922 195.927359304219 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031782464762 127.03897051046 0.701461649461922 0.7 127 126.897205968821 0.10279403117886 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" +3620381521.35658 131.049175570564 426.862651647407 "C9H6O" "O" "CHO" 9 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.041899118404 131.04914126586 0.263797316360804 0.26 131 130.902844890383 0.0971551096170629 7 0.111111111111111 0.666666666666667 6 10.0032203702846 10 1 20 0.3 132.0524023 312302404.350288 425.674932271274 0 0 0 0 0 0 "Unambiguous" +239867231.468713 131.049376883118 453.378981352382 "C9H6O" "O" "CHO" 9 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.042100430958 131.04914126586 1.81185367829751 1.81 131 130.90304597815 0.0969540218504505 7 0.111111111111111 0.666666666666667 6 10.0032203702846 10 1 20 0.3 132.0524023 312302404.350288 425.674932271274 0 0 0 0 0 0 "Unambiguous" +504554937.858099 137.059611 338.116971352569 "C8H8O2" "O2" "CHO" 8 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.05233454784 137.05970595196 -0.697907612609302 0.7 137 136.906569013924 0.0934309860762994 5 0.25 1 3 10.4655714999846 10 1 18 0.4 138.062769711912 70422417.8690615 258.184450257708 0 0 0 0 0 0 "Unambiguous" +68436483.3157973 137.059829579825 1006.780378 "C8H8O2" "O2" "CHO" 8 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.052553127665 137.05970595196 0.908677288049831 0.91 137 136.906787349681 0.0932126503194866 5 0.25 1 3 10.4655714999846 10 1 18 0.4 138.063314108629 29794269.661075 839.88530752187 0 0 0 0 0 0 "Unambiguous" +126609199.374696 145.085665842362 211.535981088847 "C7H12O3" "O3" "CHO" 7 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.078389390202 145.08592070186 -1.76889469044267 1.77 145 144.923661891747 0.0763381082527133 2 0.428571428571429 1.71428571428571 -1 11.0829726345923 10 0.9 16 0.8 146.089138288007 99898681.9627213 229.351770619046 0 0 0 0 0 0 "Unambiguous" +1579551131.56632 145.085900628212 229.048503394111 "C7H12O3" "O3" "CHO" 7 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.078624176052 145.08592070186 -0.139324262231828 0.14 145 144.923896415433 0.0761035845667095 2 0.428571428571429 1.71428571428571 -1 11.0829726345923 10 0.9 16 0.8 146.089138288007 99898681.9627213 229.351770619046 0 0 0 0 0 0 "Unambiguous" +190866717.677523 147.044179044524 314.520110492621 "C9H6O2" "O2" "CHO" 9 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.036902592364 147.04405588816 0.84332358336435 0.84 147 146.879988200571 0.120011799428795 7 0.222222222222222 0.666666666666667 5 11.2335984181538 11 1 20 0.3 148.047283684365 19857549.6763571 325.5303312 0 0 0 0 0 0 "Unambiguous" +177285374.620335 147.080316009467 377.235939979885 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073039557307 147.08044139346 -0.858365057567409 0.86 147 146.916084814656 0.0839151853436704 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Ambiguous" +109020558.600184 147.080316883342 544.138229956017 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073040431182 147.08044139346 -0.852382600140621 0.85 147 146.916085687556 0.083914312444449 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Unambiguous" +32515653.5365925 147.080316009467 377.248025738623 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073039557307 147.08044139346 -0.858365057567409 0.86 147 146.916084814656 0.0839151853436704 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Unambiguous" +63288839.3374306 147.080316611482 487.011134083215 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073040159322 147.08044139346 -0.854243725370678 0.85 147 146.916085415999 0.0839145840008939 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Unambiguous" +120218813.836394 149.023348382557 804.4273921 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.016071930397 149.02332044666 0.188735565298194 0.19 149 148.85694758044 0.143052419559723 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" +544581357.180439 149.023333109275 794.369181693333 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.016056657115 149.02332044666 0.0855489282196844 0.09 149 148.856932324213 0.143067675787421 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" +58943410.2511576 149.023086628907 345.981131053217 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.015810176747 149.02332044666 -1.57968093209657 1.58 149 148.856686119067 0.143313880933249 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" +106666543.777733 149.023335914536 1319.73910824109 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.016059462376 149.02332044666 0.104501336323411 0.1 149 148.856935126341 0.143064873658801 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" +970637311.5 149.096105311228 376.003310627046 "C10H12O" "O" "CHO" 10 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.088828859068 149.09609145726 0.0935517426007259 0.09 149 148.929623268075 0.0703767319252506 5 0.1 1.2 4 11.3914473080846 11 1 22 0.5 150.099338738694 109582112.792676 413.386194906235 0 0 0 0 0 0 "Unambiguous" +158931936.86869 151.038974157078 279.991417174081 "C8H6O3" "O3" "CHO" 8 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.031697704918 151.03897051046 0.0243056505244038 0.02 151 150.870322689215 0.129677310785297 6 0.375 0.75 3 11.5408995429462 11 1 18 0.3 152.04228982968 33301385.4760669 242.892452488447 0 0 0 0 0 0 "Unambiguous" +561974489.872506 151.038974157049 242.962644750034 "C8H6O3" "O3" "CHO" 8 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.031697704889 151.03897051046 0.0243054572976166 0.02 151 150.870322689186 0.129677310814259 6 0.375 0.75 3 11.5408995429462 11 1 18 0.3 152.04228982968 33301385.4760669 242.892452488447 0 0 0 0 0 0 "Unambiguous" +47595785.96 151.075099630601 518.9406363 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.067823178441 151.07535601576 -1.70846190468653 1.71 151 150.906407824711 0.0935921752887907 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" +41331243.4012657 151.075347279301 184.975019884412 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068070827141 151.07535601576 -0.0582166409304082 0.06 151 150.906655196884 0.0933448031155137 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" +297260791.49097 151.075348189833 396.7290253003 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068071737673 151.07535601576 -0.0521491808574883 0.05 151 150.9066561064 0.0933438936002347 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" +356233349.575239 151.075348501832 431.297547359197 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068072049672 151.07535601576 -0.0500701308994088 0.05 151 150.90665641805 0.0933435819496253 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" +149232236.3192 151.075347569279 276.497911683643 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068071117119 151.07535601576 -0.0562843312087163 0.06 151 150.906655486539 0.093344513461318 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" +50350545.4073705 151.075349373157 598.332146285768 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068072920997 151.07535601576 -0.0442639322431944 0.04 151 150.906657288402 0.0933427115975576 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" +1009214168.08703 151.111735640747 576.711176614036 "C10H14O" "O" "CHO" 10 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.104459188587 151.11174152106 -0.0391748054321338 0.04 151 150.943002926761 0.0569970732389891 4 0.1 1.4 3 11.5464973129923 11 1 22 0.6 152.115022338309 86619756.75 578.6069949 0 0 0 0 0 0 "Unambiguous" +115079348.259547 153.054619927045 324.430873173834 "C8H8O3" "O3" "CHO" 8 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.047343474885 153.05462057426 -0.00425666752451206 0 153 152.883717771108 0.116282228892004 5 0.375 1 2 11.6959495478538 11 0.9 18 0.4 154.057848301939 76839693.460119 241.238881668081 0 0 0 0 0 0 "Unambiguous" +263401094.044576 153.0548737116 273.287861867205 "C8H8O3" "O3" "CHO" 8 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.04759725944 153.05462057426 1.66485590425078 1.66 153 152.883971272285 0.116028727715076 5 0.375 1 2 11.6959495478538 11 0.9 18 0.4 154.057848301939 76839693.460119 241.238881668081 0 0 0 0 0 0 "Unambiguous" +90123154.5045581 153.054620565435 431.164872616436 "C8H8O3" "O3" "CHO" 8 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.047344113275 153.05462057426 -5.80411165550166e-05 0 153 152.883718408785 0.116281591214829 5 0.375 1 2 11.6959495478538 11 0.9 18 0.4 154.057848301939 76839693.460119 241.238881668081 0 0 0 0 0 0 "Unambiguous" +499816501.730944 153.090962015696 406.508367044693 "C9H12O2" "O2" "CHO" 9 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.083685563536 153.09100607956 -0.289734325195616 0.29 153 152.920019279858 0.0799807201418616 4 0.222222222222222 1.33333333333333 2 11.6987484328769 11 0.9 20 0.6 154.094290985006 29387681.2203539 454.671135980701 0 0 0 0 0 0 "Unambiguous" +142171940.242488 153.127316094464 366.444603431869 "C10H16O" "O" "CHO" 10 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.120039642304 153.12739158486 -0.496255432075787 0.5 153 152.956332765337 0.0436672346629905 3 0.1 1.6 2 11.7015473179 11 0.9 22 0.7 154.130490423154 83504661.4511727 529.30027344462 0 0 0 0 0 0 "Unambiguous" +233769978.663164 153.127570993099 525.205549332726 "C10H16O" "O" "CHO" 10 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.120294540939 153.12739158486 1.17938398389062 1.18 153 152.95658737935 0.0434126206500594 3 0.1 1.6 2 11.7015473179 11 0.9 22 0.7 154.130490423154 83504661.4511727 529.30027344462 0 0 0 0 0 0 "Unambiguous" +232926651.290934 153.127571565923 616.939533463001 "C10H16O" "O" "CHO" 10 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.120295113763 153.12739158486 1.18314957829002 1.18 153 152.956587951534 0.043412048465683 3 0.1 1.6 2 11.7015473179 11 0.9 22 0.7 154.130490423154 83504661.4511727 529.30027344462 0 0 0 0 0 0 "Unambiguous" +175038518.098056 163.038746167739 331.749877104672 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031469715579 163.03897051046 -1.38456264941238 1.38 163 162.856695647248 0.143304352752409 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042329495914 22884514.0142232 794.594714114366 0 0 0 0 0 0 "Unambiguous" +51123552.5496636 163.03874778808 622.362910076871 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.03147133592 163.03897051046 -1.37456247327428 1.37 163 162.856697265779 0.143302734220669 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042329495914 22884514.0142232 794.594714114366 0 0 0 0 0 0 "Unambiguous" +152837103.236413 163.039025195836 264.910261010672 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031748743676 163.03897051046 0.337497906576698 0.34 163 162.856974363779 0.143025636220671 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" +313721942.353506 163.039028106758 794.185362622496 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031751654598 163.03897051046 0.355463033747108 0.36 163 162.856977271451 0.143022728549028 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" +144128908.085932 163.039025865484 366.982405291024 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031749413324 163.03897051046 0.341630724949995 0.34 163 162.85697503268 0.1430249673204 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" +36789797.884446 163.039029044666 988.8897768 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031752592506 163.03897051046 0.361251452683392 0.36 163 162.856978208312 0.143021791688312 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" +38730941.8701385 163.039028106743 815.846984868058 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031751654583 163.03897051046 0.355462941131574 0.36 163 162.856977271436 0.143022728564006 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" +37020036.9627133 163.075349063808 545.340178228091 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068072611648 163.07535601576 -0.0428952593221004 0.04 163 162.893257672196 0.106742327804142 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" +43905349.6829508 163.075347751637 294.477696096187 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068071299477 163.07535601576 -0.0509916786479983 0.05 163 162.89325636149 0.106743638509954 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" +224964193.523705 163.075627543535 394.571469318479 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068351091375 163.07535601576 1.6753904952449 1.68 163 162.89353584097 0.106464159030082 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" +142055110.37146 163.075348762482 485.295056418014 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068072310322 163.07535601576 -0.0447545151623964 0.04 163 162.893257371206 0.106742628793683 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" +115436266.054428 163.075348431731 451.066425278218 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068071979571 163.07535601576 -0.046795330678992 0.05 163 162.893257040825 0.106742959175364 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" +44598347.24 163.111683432606 563.826538546331 "C11H14O" "O" "CHO" 11 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.104406980446 163.11174152106 -0.358339758266703 0.36 163 162.929551469713 0.0704485302869386 5 0.0909090909090909 1.27272727272727 4 12.4695742360692 12 1 24 0.6 164.115092017902 22767070.6439868 475.561181628646 0 0 0 0 0 0 "Unambiguous" +309673002.132054 163.111683131241 482.015704384488 "C11H14O" "O" "CHO" 11 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.104406679081 163.11174152106 -0.360198838508834 0.36 163 162.929551168685 0.0704488313154457 5 0.0909090909090909 1.27272727272727 4 12.4695742360692 12 1 24 0.6 164.115092017902 22767070.6439868 475.561181628646 0 0 0 0 0 0 "Unambiguous" +356847809.252394 165.054633050795 250.993879837395 "C9H8O3" "O3" "CHO" 9 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.047356598635 165.05462057426 0.0760544714881349 0.08 165 164.870331573001 0.129668426999132 6 0.333333333333333 0.888888888888889 3 12.6190264709308 12 1 20 0.4 166.05809385444 56141878.6955072 256.487700929703 0 0 0 0 0 0 "Unambiguous" +32731883.7092753 165.054632733924 205.228035063811 "C9H8O3" "O3" "CHO" 9 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.047356281764 165.05462057426 0.0741228891798112 0.07 165 164.870331256484 0.129668743516305 6 0.333333333333333 0.888888888888889 3 12.6190264709308 12 1 20 0.4 166.05809385444 56141878.6955072 256.487700929703 0 0 0 0 0 0 "Unambiguous" +181867600.61938 165.054917933159 289.87621123562 "C9H8O3" "O3" "CHO" 9 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.047641480999 165.05462057426 1.81263745296308 1.81 165 164.870616137263 0.129383862737313 6 0.333333333333333 0.888888888888889 3 12.6190264709308 12 1 20 0.4 166.05809385444 56141878.6955072 256.487700929703 0 0 0 0 0 0 "Unambiguous" +772321498.032544 165.091062684938 438.459128202056 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083786232778 165.09100607956 0.344978497302112 0.34 165 164.906720529489 0.0932794705110211 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" +470015361.422812 165.091063019601 500.986596531268 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083786567441 165.09100607956 0.347018082546173 0.35 165 164.906720863778 0.0932791362217245 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" +33419147.1558263 165.091063637292 637.593690927531 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083787185132 165.09100607956 0.350782566513889 0.35 165 164.90672148078 0.0932785192204619 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" +24058915.6173684 165.091063637205 635.230465608746 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083787185045 165.09100607956 0.35078203630415 0.35 165 164.906721480693 0.0932785193073471 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" +556952873.296589 167.070173905161 380.90853177222 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.062897453001 167.07027063806 -0.582507594975564 0.58 167 166.883621856443 0.116378143557114 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 168.073832371366 149719441.222397 388.858513420568 0 0 0 0 0 0 "Unambiguous" +70181648.97 167.070464677693 548.583600747673 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.063188225533 167.07027063806 1.16846867183842 1.17 167 166.883912304296 0.116087695704323 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 168.073832371366 149719441.222397 388.858513420568 0 0 0 0 0 0 "Unambiguous" +161248407.9079 167.070174588906 503.477790838372 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.062898136746 167.07027063806 -0.578390206803111 0.58 167 166.883622539424 0.116377460575563 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 168.073832371366 149719441.222397 388.858513420568 0 0 0 0 0 0 "Unambiguous" +893684258.480123 167.106692449551 459.142965920341 "C10H14O2" "O2" "CHO" 10 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.099415997391 167.10665614336 0.218581087562847 0.22 167 166.9200996239 0.0799003761000279 4 0.2 1.4 2 12.7768753608615 12 0.9 22 0.6 168.110096210011 262535972.590193 416.39434207331 0 0 0 0 0 0 "Unambiguous" +2103863074 167.106692449667 407.683168275603 "C10H14O2" "O2" "CHO" 10 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.099415997507 167.10665614336 0.218581786044488 0.22 167 166.920099624016 0.0799003759841241 4 0.2 1.4 2 12.7768753608615 12 0.9 22 0.6 168.110096210011 262535972.590193 416.39434207331 0 0 0 0 0 0 "Unambiguous" +268407308.300179 169.085678074997 338.142916470921 "C9H12O3" "O3" "CHO" 9 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.078401622837 169.08592070186 -1.44353385485886 1.44 169 168.896875496317 0.103124503682835 4 0.333333333333333 1.33333333333333 1 12.9291264807462 12 0.9 20 0.6 170.089422178279 41575991.98 324.423152014439 0 0 0 0 0 0 "Unambiguous" +165591171.594706 169.085973819499 417.337145049626 "C9H12O3" "O3" "CHO" 9 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.078697367339 169.08592070186 0.316028383313274 0.32 169 168.897170910588 0.102829089411756 4 0.333333333333333 1.33333333333333 1 12.9291264807462 12 0.9 20 0.6 170.089422178279 41575991.98 324.423152014439 0 0 0 0 0 0 "Unambiguous" +118639831.682852 169.085972775605 278.33994097873 "C9H12O3" "O3" "CHO" 9 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.078696323445 169.08592070186 0.309817639802737 0.31 169 168.89716986786 0.102830132140156 4 0.333333333333333 1.33333333333333 1 12.9291264807462 12 0.9 20 0.6 170.089422178279 41575991.98 324.423152014439 0 0 0 0 0 0 "Unambiguous" +892609768.6485 169.122270213149 548.120365515732 "C10H16O2" "O2" "CHO" 10 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.114993760989 169.12230620716 -0.214103514475083 0.21 169 168.933426775361 0.0665732246391997 3 0.2 1.6 1 12.9319253657692 12 0.9 22 0.7 170.125448166927 198853028.054446 569.572653683446 0 0 0 0 0 0 "Unambiguous" +759508013.3678 169.122270213265 555.431963702421 "C10H16O2" "O2" "CHO" 10 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.114993761105 169.12230620716 -0.214102824367436 0.21 169 168.933426775477 0.0665732245232959 3 0.2 1.6 1 12.9319253657692 12 0.9 22 0.7 170.125448166927 198853028.054446 569.572653683446 0 0 0 0 0 0 "Unambiguous" +53425441.2759401 169.122267864849 163.11714708744 "C10H16O2" "O2" "CHO" 10 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.114991412689 169.12230620716 -0.228071932661484 0.23 169 168.933424429683 0.0665755703170419 3 0.2 1.6 1 12.9319253657692 12 0.9 22 0.7 170.125448166927 198853028.054446 569.572653683446 0 0 0 0 0 0 "Unambiguous" +215792993.838 171.065045608766 201.976510001616 "C8H10O4" "O4" "CHO" 8 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.057769156606 171.06518526036 -0.821200905374157 0.82 171 170.874032850615 0.125967149384849 4 0.5 1.25 0 13.0813776006308 12 0.9 18 0.6 172.068772679742 23699876.1133968 234.13908723455 0 0 0 0 0 0 "Unambiguous" +421692281.77641 171.101530018729 333.603268695717 "C9H14O3" "O3" "CHO" 9 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.094253566569 171.10157076566 -0.239555012305281 0.24 171 170.91047652176 0.0895234782399825 3 0.333333333333333 1.55555555555556 0 13.0841764856538 12 0.9 20 0.7 172.104822618375 35166746.8929395 496.049765304794 0 0 0 0 0 0 "Unambiguous" +487600711.785678 171.101531079244 494.959346569657 "C9H14O3" "O3" "CHO" 9 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.094254627084 171.10157076566 -0.233320144029441 0.23 171 170.910477581091 0.089522418909155 3 0.333333333333333 1.55555555555556 0 13.0841764856538 12 0.9 20 0.7 172.104822618375 35166746.8929395 496.049765304794 0 0 0 0 0 0 "Unambiguous" +372616774.198346 175.111612481644 470.779090996811 "C12H14O" "O" "CHO" 12 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.104336029484 175.11174152106 -0.741161414771075 0.74 175 174.916081290772 0.083918709227504 6 0.0833333333333333 1.16666666666667 5 13.3926511591462 13 1 26 0.5 176.114988480169 32339318.8773372 455.462824110975 0 0 0 0 0 0 "Unambiguous" +35837424.2996448 175.111613136819 632.254189810924 "C12H14O" "O" "CHO" 12 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.104336684659 175.11174152106 -0.737398294916963 0.74 175 174.916081945216 0.0839180547840783 6 0.0833333333333333 1.16666666666667 5 13.3926511591462 13 1 26 0.5 176.114988480169 32339318.8773372 455.462824110975 0 0 0 0 0 0 "Unambiguous" +410651244.349666 179.10662494346 405.815116232643 "C11H14O2" "O2" "CHO" 11 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.0993484913 179.10665614336 -0.175182561148304 0.18 179 178.906632885984 0.0933671140161323 5 0.181818181818182 1.27272727272727 3 13.6999522839385 13 0.9 24 0.6 180.109548958183 32884782.0641421 573.175205543768 0 0 0 0 0 0 "Unambiguous" +318273486.431317 179.106626007619 569.517320862375 "C11H14O2" "O2" "CHO" 11 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.099349555459 179.10665614336 -0.169207473584463 0.17 179 178.906633948955 0.0933660510453649 5 0.181818181818182 1.27272727272727 3 13.6999522839385 13 0.9 24 0.6 180.109548958183 32884782.0641421 573.175205543768 0 0 0 0 0 0 "Unambiguous" +956687155.292605 181.085598200141 481.692745706617 "C10H12O3" "O3" "CHO" 10 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.078321747981 181.08592070186 -1.79089696017472 1.79 181 180.883396403447 0.116603596552864 5 0.3 1.2 2 13.8522034038231 13 0.9 22 0.5 182.089054964012 112331118.470062 450.860860259147 0 0 0 0 0 0 "Unambiguous" +1123669555.33242 181.085597833114 451.227545221414 "C10H12O3" "O3" "CHO" 10 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.078321380954 181.08592070186 -1.79293511579111 1.79 181 180.88339603683 0.116603963170036 5 0.3 1.2 2 13.8522034038231 13 0.9 22 0.5 182.089054964012 112331118.470062 450.860860259147 0 0 0 0 0 0 "Unambiguous" +63555557.8101396 181.085599235406 655.655259845481 "C10H12O3" "O3" "CHO" 10 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.078322783246 181.08592070186 -1.78514797918196 1.79 181 180.883397437556 0.116602562443859 5 0.3 1.2 2 13.8522034038231 13 0.9 22 0.5 182.089054964012 112331118.470062 450.860860259147 0 0 0 0 0 0 "Unambiguous" +201438070.636461 181.122227868664 540.072593137907 "C11H16O2" "O2" "CHO" 11 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.114951416504 181.12230620716 -0.434936108189983 0.43 181 180.919985170955 0.080014829044984 4 0.181818181818182 1.45454545454545 2 13.8550022888462 13 0.9 24 0.7 182.125659378633 57097215.9906413 448.41161860987 0 0 0 0 0 0 "Unambiguous" +502860778.017699 181.121900070031 454.966020901696 "C11H16O2" "O2" "CHO" 11 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.114623617871 181.12230620716 -2.25488147962157 2.25 181 180.919657738345 0.0803422616550904 4 0.181818181818182 1.45454545454545 2 13.8550022888462 13 0.9 24 0.7 182.125659378633 57097215.9906413 448.41161860987 0 0 0 0 0 0 "Unambiguous" +77051312.7181166 183.064972869845 178.589508971492 "C9H10O4" "O4" "CHO" 9 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.057696417685 183.06518526036 -1.16661102047345 1.17 183 182.860560885712 0.139439114287967 5 0.444444444444444 1.11111111111111 1 14.0044545237077 13 0.9 20 0.5 184.068193934005 31417296.4257934 209.893112915806 0 0 0 0 0 0 "Unambiguous" +246577338.971875 183.064973221144 263.345300727406 "C9H10O4" "O4" "CHO" 9 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.057696768984 183.06518526036 -1.16468141576404 1.16 183 182.860561236619 0.139438763381236 5 0.444444444444444 1.11111111111111 1 14.0044545237077 13 0.9 20 0.5 184.068193934005 31417296.4257934 209.893112915806 0 0 0 0 0 0 "Unambiguous" +196058220.97949 183.137787042488 564.838340631361 "C11H18O2" "O2" "CHO" 11 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.130510590328 183.13795627096 -0.929160476490813 0.93 183 182.933293753399 0.0667062466006314 3 0.181818181818182 1.63636363636364 1 14.0100522937538 13 0.9 24 0.8 184.14093655924 27606514.5249668 572.008694532704 0 0 0 0 0 0 "Unambiguous" +2930168043.75641 185.117196150203 398.156810228209 "C10H16O3" "O3" "CHO" 10 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.109919698043 185.11722082946 -0.134046318828543 0.13 185 184.910492635221 0.0895073647785125 3 0.3 1.6 0 14.1623034136385 13 0.9 22 0.7 186.120659441291 119946992.257615 319.28104094832 0 0 0 0 0 0 "Unambiguous" +367368074.668801 189.091144991185 486.510875900003 "C12H12O2" "O2" "CHO" 12 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.083868539025 189.09100607956 0.738562142866503 0.74 189 188.880004129426 0.119995870573973 7 0.166666666666667 1 5 14.4679792021077 14 1 26 0.5 190.094427496074 160533306.945912 558.675025800168 0 0 0 0 0 0 "Unambiguous" +264731601.531424 191.070268815373 400.387645969882 "C11H10O3" "O3" "CHO" 11 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.062992363213 191.07027063806 -0.00958991010525686 0.01 191 190.856918046271 0.143081953728739 7 0.272727272727273 0.909090909090909 4 14.6202303219923 14 1 24 0.4 192.073289242579 135709823.938213 406.708302827257 0 0 0 0 0 0 "Unambiguous" +272366441.162526 191.106425115313 591.5877325 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099148663153 191.10665614336 -1.21530290185897 1.22 191 190.893033973764 0.106966026236279 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" +567684568.348991 191.106424400424 500.338688598711 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099147948264 191.10665614336 -1.21906351762232 1.22 191 190.893033259673 0.10696674032701 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" +556566225.984985 191.106424400511 477.886575986412 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099147948351 191.10665614336 -1.21906305997188 1.22 191 190.89303325976 0.106966740240097 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" +241772634.940341 191.106423618302 401.758578920957 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099147166142 191.10665614336 -1.22317780735096 1.22 191 190.893032478424 0.106967521575683 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" +196304800.376291 193.049309403287 323.6917677 "C10H8O4" "O4" "CHO" 10 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.042032951127 193.04953519656 -1.17574923337163 1.18 193 192.833748819785 0.166251180215141 7 0.4 0.8 3 14.7724814418769 14 0.9 22 0.4 194.052738134241 74741187.15 322.540429821806 0 0 0 0 0 0 "Unambiguous" +527164122.716719 193.049669336381 321.597266388196 "C10H8O4" "O4" "CHO" 10 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.042392884221 193.04953519656 0.698490676757182 0.7 193 192.834108350974 0.165891649025639 7 0.4 0.8 3 14.7724814418769 14 0.9 22 0.4 194.052738134241 74741187.15 322.540429821806 0 0 0 0 0 0 "Unambiguous" +374864123.30092 193.085668574628 413.216624101784 "C11H12O3" "O3" "CHO" 11 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.078392122468 193.08592070186 -1.3126267313601 1.31 193 192.87006739215 0.129932607849668 6 0.272727272727273 1.09090909090909 3 14.7752803269 14 0.9 24 0.5 194.089019073039 84003326.8715791 538.785482056795 0 0 0 0 0 0 "Unambiguous" +78682385.3160888 193.08566932306 533.532762325534 "C11H12O3" "O3" "CHO" 11 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.0783928709 193.08592070186 -1.30873023383092 1.31 193 192.870068139747 0.129931860253379 6 0.272727272727273 1.09090909090909 3 14.7752803269 14 0.9 24 0.5 194.089019073039 84003326.8715791 538.785482056795 0 0 0 0 0 0 "Unambiguous" +1099262075.14548 193.12203760483 494.038751805699 "C12H16O2" "O2" "CHO" 12 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.11476115267 193.12230620716 -1.39813478344931 1.4 193 192.906395812368 0.0936041876316835 5 0.166666666666667 1.33333333333333 3 14.7780792119231 14 0.9 26 0.6 194.125307872791 60870164.1380882 442.745571430462 0 0 0 0 0 0 "Unambiguous" +572577566.622463 193.122037213345 446.320505771601 "C12H16O2" "O2" "CHO" 12 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.114760761185 193.12230620716 -1.40017255268909 1.4 193 192.90639542132 0.0936045786795603 5 0.166666666666667 1.33333333333333 3 14.7780792119231 14 0.9 26 0.6 194.125307872791 60870164.1380882 442.745571430462 0 0 0 0 0 0 "Unambiguous" +376297477.957395 193.122038327259 616.706941667287 "C12H16O2" "O2" "CHO" 12 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.114761875099 193.12230620716 -1.39437437492129 1.39 193 192.906396533991 0.0936034660093696 5 0.166666666666667 1.33333333333333 3 14.7780792119231 14 0.9 26 0.6 194.125307872791 60870164.1380882 442.745571430462 0 0 0 0 0 0 "Unambiguous" +1038872205.00232 195.065107019056 236.430552298817 "C10H10O4" "O4" "CHO" 10 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.057830566896 195.06518526036 -0.403185502905721 0.4 195 194.847295577928 0.15270442207219 6 0.4 1 2 14.9275314467846 14 0.9 22 0.5 196.068471335955 106373943.128201 273.479222578062 0 0 0 0 0 0 "Unambiguous" +1030031030.6329 195.06510701891 273.833029241348 "C10H10O4" "O4" "CHO" 10 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.05783056675 195.06518526036 -0.403186255271033 0.4 195 194.847295577782 0.152704422218022 6 0.4 1 2 14.9275314467846 14 0.9 22 0.5 196.068471335955 106373943.128201 273.479222578062 0 0 0 0 0 0 "Unambiguous" +554679263.095918 195.065107 270.507513304539 "C10H10O4" "O4" "CHO" 10 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.05783054784 195.06518526036 -0.403283700419402 0.4 195 194.847295558893 0.152704441106891 6 0.4 1 2 14.9275314467846 14 0.9 22 0.5 196.068471335955 106373943.128201 273.479222578062 0 0 0 0 0 0 "Unambiguous" +565618703.1 195.137881167072 606.215670575629 "C12H18O2" "O2" "CHO" 12 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.130604714912 195.13795627096 -0.386872992489332 0.39 195 194.91998846568 0.0800115343199934 4 0.166666666666667 1.5 2 14.9331292168308 14 0.9 26 0.7 196.141070519234 69154089.4500762 603.952934663437 0 0 0 0 0 0 "Unambiguous" +710101307.546852 195.137880437045 517.349435527928 "C12H18O2" "O2" "CHO" 12 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.130603984885 195.13795627096 -0.390633488149104 0.39 195 194.919987736468 0.0800122635318417 4 0.166666666666667 1.5 2 14.9331292168308 14 0.9 26 0.7 196.141070519234 69154089.4500762 603.952934663437 0 0 0 0 0 0 "Unambiguous" +631880386.294728 195.137880797773 552.485246041952 "C12H18O2" "O2" "CHO" 12 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.130604345613 195.13795627096 -0.388775315723594 0.39 195 194.919988096793 0.0800119032066391 4 0.166666666666667 1.5 2 14.9331292168308 14 0.9 26 0.7 196.141070519234 69154089.4500762 603.952934663437 0 0 0 0 0 0 "Unambiguous" +298575514.226402 197.095936886287 719.614151854297 "C14H12O" "O" "CHO" 14 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.088660434127 197.09609145726 -0.788270839594224 0.79 197 196.875857802386 0.124142197613537 9 0.0714285714285714 0.857142857142857 8 15.0837550003923 15 1 30 0.4 198.099316239164 47346829.1434296 720.599812935957 0 0 0 0 0 0 "Unambiguous" +319343220.020026 197.117102086062 569.56994290003 "C11H16O3" "O3" "CHO" 11 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.109825633902 197.11722082946 -0.605494383603471 0.61 197 196.89699936891 0.103000631089685 4 0.272727272727273 1.45454545454545 1 15.0853803367154 14 0.9 24 0.7 198.120642908004 35897295.2062584 503.129833851604 0 0 0 0 0 0 "Unambiguous" +526155100.687975 197.117101322122 413.814222657438 "C11H16O3" "O3" "CHO" 11 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.109824869962 197.11722082946 -0.609389856239779 0.61 197 196.896998605823 0.103001394176658 4 0.272727272727273 1.45454545454545 1 15.0853803367154 14 0.9 24 0.7 198.120642908004 35897295.2062584 503.129833851604 0 0 0 0 0 0 "Unambiguous" +219826149.257284 199.096425160656 273.537102928437 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089148708496 199.09648538796 -0.304041409623532 0.3 199 198.874112313677 0.125887686323239 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 200.099945817696 155233319.672852 126.125280141477 0 0 0 0 0 0 "Unambiguous" +145875308.717268 199.096426389748 452.636212558704 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089149937588 199.09648538796 -0.29783666611936 0.3 199 198.874113541396 0.125886458603645 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 200.099945817696 155233319.672852 126.125280141477 0 0 0 0 0 0 "Unambiguous" +517978122.6243 199.096425978722 385.44103013083 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089149526562 199.09648538796 -0.299911621274023 0.3 199 198.874113130829 0.125886869170671 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 200.099945817696 155233319.672852 126.125280141477 0 0 0 0 0 0 "Unambiguous" +77849644.3256568 199.096426389777 411.903345925123 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089149937617 199.09648538796 -0.297836519626865 0.3 199 198.874113541425 0.125886458574655 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 200.099945817696 155233319.672852 126.125280141477 0 0 0 0 0 0 "Unambiguous" +353191359.577737 199.132998567627 477.570723549422 "C11H18O3" "O3" "CHO" 11 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.125722115467 199.13287089326 0.644410860156509 0.64 199 198.910644882455 0.0893551175451819 3 0.272727272727273 1.63636363636364 0 15.2404303416231 14 0.9 24 0.8 200.136035000942 63285139.0690291 405.451987824893 0 0 0 0 0 0 "Unambiguous" +159734280.484136 199.13262185615 560.750476102437 "C11H18O3" "O3" "CHO" 11 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.12534540399 199.13287089326 -1.25696744900275 1.26 199 198.910268591617 0.0897314083827894 3 0.272727272727273 1.63636363636364 0 15.2404303416231 14 0.9 24 0.8 200.136035000942 63285139.0690291 405.451987824893 0 0 0 0 0 0 "Unambiguous" +38396310.6911666 199.132999312453 594.338762956433 "C11H18O3" "O3" "CHO" 11 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.125722860293 199.13287089326 0.648170218132384 0.65 199 198.910645626449 0.0893543735508615 3 0.272727272727273 1.63636363636364 0 15.2404303416231 14 0.9 24 0.8 200.136035000942 63285139.0690291 405.451987824893 0 0 0 0 0 0 "Unambiguous" +257622023.304757 201.1118374 362.701357330802 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.10456094784 201.11213545176 -1.48948009266743 1.49 201 200.887274125709 0.112725874290533 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" +466995128.025934 201.11222133208 538.228874712773 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.10494487992 201.11213545176 0.429176400672546 0.43 201 200.887657629087 0.112342370912529 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" +940241804.8 201.11183742187 377.105826890684 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.10456096971 201.11213545176 -1.48937079967438 1.49 201 200.887274147555 0.112725852444953 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" +48980293.7171985 201.112221332138 551.5227839 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.104944879978 201.11213545176 0.429176690563853 0.43 201 200.887657629145 0.112342370854577 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" +113080302.084613 203.1067260631 468.430444015414 "C13H14O2" "O2" "CHO" 13 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.09944961094 203.10665614336 0.34596699866528 0.35 203 202.879935278307 0.12006472169324 7 0.153846153846154 1.07692307692308 5 15.5461061300923 15 1 28 0.5 204.109470048704 60712701.9095301 505.8329671 0 0 0 0 0 0 "Unambiguous" +1501123781.16559 203.127702568166 410.433972769598 "C10H18O4" "O4" "CHO" 10 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.120426116006 203.12778551556 -0.410386003955928 0.41 203 202.90088836082 0.0991116391802223 2 0.4 1.8 -2 15.5477314664154 14 0.9 22 0.8 204.130993041859 132060068.706236 406.85833822354 0 0 0 0 0 0 "Unambiguous" +283381120.368104 203.142875188634 576.054018595304 "C14H18O" "O" "CHO" 14 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.135598736474 203.14304164866 -0.823506730237566 0.82 203 202.916044039404 0.0839559605957731 6 0.0714285714285714 1.28571428571429 5 15.5489050151154 15 1 30 0.6 204.146258334786 34565778.96 556.914923039991 0 0 0 0 0 0 "Unambiguous" +133670425.166155 203.179013842862 692.731038156708 "C15H22" "" "CH" 15 22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.171737390702 203.17942715396 -2.04435646321903 2.04 203 202.952142340888 0.0478576591119406 5 0 1.46666666666667 5 15.5517039001385 15 1 32 0.7 204.18266549657 26503706.9011689 772.860711231118 0 0 0 0 0 0 "Unambiguous" +428075350.644423 207.101396575707 543.862295186498 "C12H14O3" "O3" "CHO" 12 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.094120123547 207.10157076566 -0.845196131173972 0.85 207 206.870145306133 0.129854693867344 6 0.25 1.16666666666667 3 15.8534072548846 15 0.9 26 0.5 208.104874940592 34550128.6298984 394.859832508461 0 0 0 0 0 0 "Unambiguous" +424212845.614886 207.101395772749 447.376430508267 "C12H14O3" "O3" "CHO" 12 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.094119320589 207.10157076566 -0.849092208890714 0.85 207 206.870144504071 0.12985549592878 6 0.25 1.16666666666667 3 15.8534072548846 15 0.9 26 0.5 208.104874940592 34550128.6298984 394.859832508461 0 0 0 0 0 0 "Unambiguous" +157577490.658474 207.137796217721 591.992123025155 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130519765561 207.13795627096 -0.776465509241761 0.78 207 206.906504303981 0.0934956960188345 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" +130357528.58112 207.137794594515 396.058868917141 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130518142355 207.13795627096 -0.784340166902253 0.78 207 206.906502682588 0.093497317412357 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" +108024022.440763 207.137796217575 625.003230953023 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130519765415 207.13795627096 -0.776466217542672 0.78 207 206.906504303835 0.0934956961646662 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" +190072694.350724 207.13779459501 351.988700413394 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.13051814285 207.13795627096 -0.784337765407773 0.78 207 206.906502683082 0.0934973169178761 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" +194845389.927952 207.137795825512 560.333453166084 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130519373352 207.13795627096 -0.778368232305629 0.78 207 206.90650391221 0.0934960877898732 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" +23660012.249918 207.174206289604 822.802023798611 "C14H22O" "O" "CHO" 14 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.166929837444 207.17434177626 -0.657169683388142 0.66 207 206.942873720053 0.0571262799473402 4 0.0714285714285714 1.57142857142857 3 15.8590050249308 15 0.9 30 0.7 208.177811876354 23805516.3337668 664.791621147696 0 0 0 0 0 0 "Unambiguous" +442782859.150468 209.059679718072 622.211489634677 "C14H8O2" "O2" "CHO" 14 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.052403265912 209.05970595196 -0.126092693936248 0.13 209 208.826241812046 0.173758187953609 11 0.142857142857143 0.571428571428571 9 16.0040330384462 16 1 30 0.3 210.062734721034 51251401.68 622.435670766431 0 0 0 0 0 0 "Unambiguous" +71608909.758512 209.080773 490.456210881743 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.07349654784 209.08083532416 -0.299529546272921 0.3 209 208.847311541027 0.152688458972676 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" +372738580.21398 209.080772175221 383.398655216091 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.073495723061 209.08083532416 -0.303493430465505 0.3 209 208.847310717169 0.152689282830693 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" +250942155.186578 209.080771735071 336.558580240817 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.073495282911 209.08083532416 -0.30560878937909 0.31 209 208.847310277511 0.152689722489214 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" +153515160.56074 209.080771734896 297.98269196744 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.073495282736 209.08083532416 -0.305609630528703 0.31 209 208.847310277336 0.152689722664036 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" +577763223.412515 209.116883794103 479.792893436971 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.109607341943 209.11722082946 -1.61950887953223 1.62 209 208.883382013495 0.116617986504963 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120351012317 285260877.643606 471.581814248998 0 0 0 0 0 0 "Unambiguous" +294712562.313469 209.116884180701 573.7162805 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.109607728541 209.11722082946 -1.61765121119243 1.62 209 208.883382399661 0.116617600338628 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120351012317 285260877.643606 471.581814248998 0 0 0 0 0 0 "Unambiguous" +453904054.617405 209.116885382019 751.020762434126 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.109608929859 209.11722082946 -1.61187867640441 1.61 209 208.883383599638 0.116616400362034 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120351012317 285260877.643606 471.581814248998 0 0 0 0 0 0 "Unambiguous" +126955234.156451 209.117290780975 684.65641730963 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.110014328815 209.11722082946 0.336127577653482 0.34 209 208.883788545922 0.116211454078126 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120352607852 45462004.6601107 751.348305 0 0 0 0 0 0 "Unambiguous" +568698092.464528 209.117289585659 504.4511806735 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.110013133499 209.11722082946 0.330383905915415 0.33 209 208.883787351941 0.116212648059445 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120352607852 45462004.6601107 751.348305 0 0 0 0 0 0 "Unambiguous" +497755825.867009 209.117288729704 388.088375702388 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.110012277544 209.11722082946 0.326270914417152 0.33 209 208.883786496941 0.116213503058674 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120352607852 45462004.6601107 751.348305 0 0 0 0 0 0 "Unambiguous" +130280891.256166 211.096482130755 451.542608754119 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.089205678595 211.09648538796 -0.0155039141506633 0.02 211 210.860769912959 0.139230087040573 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 212.100156161221 116039661.895991 540.7818394 0 0 0 0 0 0 "Unambiguous" +380888004.127171 211.096482949109 533.5328287 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.089206496949 211.09648538796 -0.0116086449140014 0.01 211 210.8607707304 0.139229269600349 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 212.100156161221 116039661.895991 540.7818394 0 0 0 0 0 0 "Unambiguous" +28948803.1362386 211.132706736966 717.947460753527 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125430284806 211.13287089326 -0.781230019529885 0.78 211 210.896954070451 0.1030459295485 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" +259797744.482993 211.132704705894 447.97009873079 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125428253734 211.13287089326 -0.790896025094065 0.79 211 210.896952041647 0.103047958352562 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" +952897865.671921 211.132705524301 546.622372098081 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125429072141 211.13287089326 -0.787001172199345 0.79 211 210.896952859141 0.103047140859417 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" +979345518.098293 211.13270513386 491.362727779932 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.1254286817 211.13287089326 -0.788859306772271 0.79 211 210.896952469136 0.103047530864444 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" +606234675.163047 211.132704705632 433.9357231 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125428253472 211.13287089326 -0.790897272063309 0.79 211 210.896952041386 0.103047958614269 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" +102876337.353491 213.111839432109 563.203578979673 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104562979949 213.11213545176 -1.39563075320022 1.4 213 212.873876848346 0.126123151653616 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522043461 21835123.1925668 402.435970678154 0 0 0 0 0 0 "Unambiguous" +256425835.41697 213.111838165792 383.59742081807 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104561713632 213.11213545176 -1.4016010103743 1.4 213 212.873875583443 0.12612441655665 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522043461 21835123.1925668 402.435970678154 0 0 0 0 0 0 "Unambiguous" +369287455.442981 213.111838606061 451.465139966507 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104562153901 213.11213545176 -1.39952529058745 1.4 213 212.873876023221 0.12612397677924 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522043461 21835123.1925668 402.435970678154 0 0 0 0 0 0 "Unambiguous" +51511419.6323384 213.111868075664 286.052642021611 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104591623504 213.11213545176 -1.26058608134904 1.26 213 212.873905459918 0.126094540082278 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522087698 33722257.5687234 451.354916534779 0 0 0 0 0 0 "Unambiguous" +357479400.125612 213.148164019479 503.01975245643 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.140887567319 213.14852095706 -1.68254967305171 1.68 213 212.910160875358 0.0898391246423955 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 214.151803145384 231430979.134983 315.936221089062 0 0 0 0 0 0 "Unambiguous" +196053102.490308 213.148582398839 604.581597294876 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.141305946679 213.14852095706 0.289626665217117 0.29 213 212.910578787551 0.0894212124485136 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 214.151803145384 231430979.134983 315.936221089062 0 0 0 0 0 0 "Unambiguous" +402604685.5 213.14816441353 551.015286906425 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.14088796137 213.14852095706 -1.68069217322399 1.68 213 212.910161268969 0.0898387310313922 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 214.151803145384 231430979.134983 315.936221089062 0 0 0 0 0 0 "Unambiguous" +214958513.58256 213.148582398839 633.88662865548 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.141305946679 213.14852095706 0.289626665217117 0.29 213 212.910578787551 0.0894212124485136 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 214.151803145384 231430979.134983 315.936221089062 0 0 0 0 0 0 "Ambiguous" +364402262.801052 215.127422324474 568.9799075 "C11H18O4" "O4" "CHO" 11 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.120145872314 215.12778551556 -1.69620230976174 1.7 215 214.887209122847 0.112790877152634 3 0.363636363636364 1.63636363636364 -1 16.4708083894923 15 0.9 24 0.8 216.131018714028 46289362.5356973 569.2370733 0 0 0 0 0 0 "Unambiguous" +322536606.009207 215.127844902766 459.92078759791 "C11H18O4" "O4" "CHO" 11 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.120568450606 215.12778551556 0.277354046010034 0.28 215 214.887631229285 0.112368770715335 3 0.363636363636364 1.63636363636364 -1 16.4708083894923 15 0.9 24 0.8 216.131018714086 49983568.3243955 536.0999976 0 0 0 0 0 0 "Unambiguous" +261696479.708267 217.121904200937 483.934822327262 "C14H16O2" "O2" "CHO" 14 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.114627748777 217.12230620716 -1.86015276793603 1.86 217 216.879463943029 0.120536056970764 7 0.142857142857143 1.14285714285714 5 16.6242330580769 16 1 30 0.5 218.124808268872 79923095.8091652 604.185658700547 0 0 0 0 0 0 "Unambiguous" +100151094.65069 217.143371876555 565.044227191178 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095424395 217.14343557936 -0.294734689719547 0.29 217 216.900907647649 0.0990923523511356 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" +35026024.3619956 217.143372287694 613.1058911 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095835534 217.14343557936 -0.292832466344037 0.29 217 216.900908058329 0.0990919416712188 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" +79381704.3684601 217.143371475672 490.049602807114 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095023512 217.14343557936 -0.296589461362533 0.3 217 216.900907247213 0.099092752786504 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" +373320204.361832 217.143371475381 494.962712887004 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095023221 217.14343557936 -0.29659080778257 0.3 217 216.900907246923 0.0990927530771728 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" +142930545.803395 219.137723457462 629.159432504917 "C14H18O2" "O2" "CHO" 14 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.130447005302 219.13795627096 -1.06731316603501 1.07 219 218.893032317764 0.106967682236103 6 0.142857142857143 1.28571428571429 4 16.7792830629846 16 1 30 0.6 220.141054319729 28094604.9967436 629.408585296963 0 0 0 0 0 0 "Unambiguous" +798267028.720002 219.137723042578 568.306650824725 "C14H18O2" "O2" "CHO" 14 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.130446590418 219.13795627096 -1.06921516755956 1.07 219 218.893031903343 0.106968096656828 6 0.142857142857143 1.28571428571429 4 16.7792830629846 16 1 30 0.6 220.141054319729 28094604.9967436 629.408585296963 0 0 0 0 0 0 "Unambiguous" +1537341883.97865 223.074691790747 286.090618560433 "C15H10O2" "O2" "CHO" 15 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.067415338587 223.07535601576 -2.99109624878722 2.99 223 222.825604597037 0.174395402963256 11 0.133333333333333 0.666666666666667 9 17.0821599664308 17 1 32 0.3 224.078179612933 48067598.2398847 1291.30607617515 0 0 0 0 0 0 "Unambiguous" +369321110.808568 223.075114838962 1316.73557732606 "C15H10O2" "O2" "CHO" 15 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.067838386802 223.07535601576 -1.08605009960605 1.09 223 222.826027172872 0.17397282712767 11 0.133333333333333 0.666666666666667 9 17.0821599664308 17 1 32 0.3 224.078179612933 48067598.2398847 1291.30607617515 0 0 0 0 0 0 "Unambiguous" +61093453.7891786 223.075110179914 746.835525336106 "C15H10O2" "O2" "CHO" 15 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.067833727754 223.07535601576 -1.10703041448764 1.11 223 222.826022519027 0.173977480973349 11 0.133333333333333 0.666666666666667 9 17.0821599664308 17 1 32 0.3 224.078179612933 48067598.2398847 1291.30607617515 0 0 0 0 0 0 "Unambiguous" +150280660.630162 223.096123660197 547.237941002201 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.088847208037 223.09648538796 -1.628752490457 1.63 223 222.84701253547 0.152987464530156 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" +336141587.056634 223.09656948894 387.715369201086 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.08929303678 223.09648538796 0.378680929818488 0.38 223 222.847457866396 0.152542133603532 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" +77468590.4066219 223.096571677272 658.870826997128 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.089295225112 223.09648538796 0.388534314187179 0.39 223 222.847460052285 0.152539947715013 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" +217207972.7 223.09612279522 430.1608997 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.08884634306 223.09648538796 -1.63264723093578 1.63 223 222.847011671459 0.152988328541312 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" +465607637.513339 223.132794410047 512.5560509 "C13H18O3" "O3" "CHO" 13 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.125517957887 223.13287089326 -0.344324297730749 0.34 223 222.883642338433 0.116357661567037 5 0.230769230769231 1.38461538461538 2 17.0865841877769 16 0.9 28 0.6 224.136699374646 172473903.621239 477.268029954764 0 0 0 0 0 0 "Unambiguous" +1086806606.66652 223.169028517018 687.057389855945 "C14H22O2" "O2" "CHO" 14 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.161752064858 223.16925639856 -1.02574606062783 1.03 223 222.919835986076 0.0801640139235928 4 0.142857142857143 1.57142857142857 2 17.0893830728 16 0.9 30 0.7 224.17227796171 195363600.938501 653.832443334393 0 0 0 0 0 0 "Unambiguous" +424645731 223.1690289 727.394929582039 "C14H22O2" "O2" "CHO" 14 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.16175244784 223.16925639856 -1.02402217078998 1.02 223 222.919836368631 0.0801636313692313 4 0.142857142857143 1.57142857142857 2 17.0893830728 16 0.9 30 0.7 224.17227796171 195363600.938501 653.832443334393 0 0 0 0 0 0 "Unambiguous" +250715380.226814 223.169028076179 624.367405208968 "C14H22O2" "O2" "CHO" 14 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.161751624019 223.16925639856 -1.02773037820641 1.03 223 222.91983554573 0.0801644542703457 4 0.142857142857143 1.57142857142857 2 17.0893830728 16 0.9 30 0.7 224.17227796171 195363600.938501 653.832443334393 0 0 0 0 0 0 "Unambiguous" +190553481.840196 225.112040005725 548.871701225932 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104763553565 225.11213545176 -0.42589917987901 0.43 225 224.860677890797 0.139322109202936 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" +560482322.390251 225.112039589733 486.852506484683 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104763137573 225.11213545176 -0.427755419623417 0.43 225 224.86067747527 0.139322524730431 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" +19919208.8989654 225.11203774345 284.570396094566 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.10476129129 225.11213545176 -0.435993904953246 0.44 225 224.860675631048 0.139324368951861 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" +24538394.431924 225.112040431446 609.516413106735 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104763979286 225.11213545176 -0.423999527360409 0.42 225 224.860678316043 0.13932168395732 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" +575257772.897549 225.112038668167 396.874135472753 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104762216007 225.11213545176 -0.431867632071364 0.43 225 224.860676554733 0.139323445267394 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" +132426386.66398 225.148302261493 518.871564259272 "C13H20O3" "O3" "CHO" 13 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.141025809333 225.14852095706 -0.975705211593314 0.98 225 224.896899655806 0.103100344193678 4 0.230769230769231 1.53846153846154 1 17.2416341926846 16 0.9 28 0.7 226.151708110935 60332644.3727115 547.410637926999 0 0 0 0 0 0 "Unambiguous" +177526780.038047 225.1483031034 595.851528804706 "C13H20O3" "O3" "CHO" 13 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.14102665124 225.14852095706 -0.97194905936315 0.97 225 224.896900496773 0.103099503226758 4 0.230769230769231 1.53846153846154 1 17.2416341926846 16 0.9 28 0.7 226.151708110935 60332644.3727115 547.410637926999 0 0 0 0 0 0 "Unambiguous" +95437036.03 225.147849340353 550.744245330032 "C13H20O3" "O3" "CHO" 13 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.140572888193 225.14852095706 -2.99640845193511 3 225 224.896447240402 0.103552759597903 4 0.230769230769231 1.53846153846154 1 17.2416341926846 16 0.9 28 0.7 226.151708110935 60332644.3727115 547.410637926999 0 0 0 0 0 0 "Unambiguous" +211827330.899976 227.127382687583 561.322818419133 "C12H18O4" "O4" "CHO" 12 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.120106235423 227.12778551556 -1.78147792202387 1.78 227 226.873770223012 0.126229776987714 4 0.333333333333333 1.5 0 17.3938853125692 16 0.9 26 0.7 228.131137648228 233861182.153429 472.31594417426 0 0 0 0 0 0 "Unambiguous" +756405933.627857 227.127878381111 516.764031262497 "C12H18O4" "O4" "CHO" 12 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.120601928951 227.12778551556 0.410690358236463 0.41 227 226.874265363044 0.125734636955542 4 0.333333333333333 1.5 0 17.3938853125692 16 0.9 26 0.7 228.131137648228 233861182.153429 472.31594417426 0 0 0 0 0 0 "Unambiguous" +1736502024.78627 227.127382267807 483.557496771156 "C12H18O4" "O4" "CHO" 12 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.120105815647 227.12778551556 -1.78333435467914 1.78 227 226.873769803705 0.126230196295012 4 0.333333333333333 1.5 0 17.3938853125692 16 0.9 26 0.7 228.131137648228 233861182.153429 472.31594417426 0 0 0 0 0 0 "Unambiguous" +42146840.3824406 229.142936536856 708.5249172346 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.135660084696 229.14343557936 -2.18748136007402 2.19 229 228.887073486851 0.112926513148949 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146484831408 104291790.708692 505.006859078535 0 0 0 0 0 0 "Unambiguous" +564408428.366636 229.143400253673 468.145920404257 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.136123801513 229.14343557936 -0.154844776091731 0.15 229 228.887536685878 0.112463314122294 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146953774896 66260730.4351939 546.526716087939 0 0 0 0 0 0 "Unambiguous" +1243649593.80114 229.143400253236 493.481628040853 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.136123801076 229.14343557936 -0.154846691668556 0.15 229 228.887536685441 0.112463314558823 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146953774896 66260730.4351939 546.526716087939 0 0 0 0 0 0 "Unambiguous" +212471690.426383 229.143401110495 620.693822928112 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.136124658335 229.14343557936 -0.151089026614534 0.15 229 228.887537541743 0.112462458257028 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146953774896 66260730.4351939 546.526716087939 0 0 0 0 0 0 "Unambiguous" +64658787.7559987 231.137308283031 610.517428778282 "C15H18O2" "O2" "CHO" 15 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.130031830871 231.13795627096 -2.81574692292229 2.82 231 230.879218299717 0.120781700282635 7 0.133333333333333 1.2 5 17.7023599860615 17 1 32 0.6 232.141187744448 53464066.6976189 633.275741800842 0 0 0 0 0 0 "Unambiguous" +237397642.22715 231.138251377798 610.106066121074 "C15H18O2" "O2" "CHO" 15 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.130974925638 231.13795627096 1.28234297064746 1.28 231 230.880160341416 0.119839658583658 7 0.133333333333333 1.2 5 17.7023599860615 17 1 32 0.6 232.141187744448 53464066.6976189 633.275741800842 0 0 0 0 0 0 "Unambiguous" +534113303.089122 231.159000073417 509.580590707142 "C12H22O4" "O4" "CHO" 12 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.151723621257 231.15908564316 -0.371797098343318 0.37 231 230.900885868856 0.0991141311435513 2 0.333333333333333 1.83333333333333 -2 17.7039853223846 16 0.9 26 0.8 232.16207296497 22896274.8977383 659.505233202043 0 0 0 0 0 0 "Unambiguous" +414523543.237681 231.159000500937 527.943566113733 "C12H22O4" "O4" "CHO" 12 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.151724048777 231.15908564316 -0.369939540388151 0.37 231 230.900886295899 0.0991137041009438 2 0.333333333333333 1.83333333333333 -2 17.7039853223846 16 0.9 26 0.8 232.16207296497 22896274.8977383 659.505233202043 0 0 0 0 0 0 "Unambiguous" +174625151.587251 231.15900139472 661.136279833744 "C12H22O4" "O4" "CHO" 12 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.15172494256 231.15908564316 -0.366056087673911 0.37 231 230.900887188684 0.0991128113159334 2 0.333333333333333 1.83333333333333 -2 17.7039853223846 16 0.9 26 0.8 232.16207296497 22896274.8977383 659.505233202043 0 0 0 0 0 0 "Unambiguous" +581830230.564482 233.117227402223 586.886487189075 "C14H16O3" "O3" "CHO" 14 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.109950950063 233.11722082946 0.0283174546022451 0.03 233 232.856926623533 0.143073376466901 7 0.214285714285714 1.14285714285714 4 17.8546111059462 17 1 30 0.5 234.120588943507 157361675.35772 582.505616514467 0 0 0 0 0 0 "Unambiguous" +250267509.453295 233.1530547 620.309660231013 "C15H20O2" "O2" "CHO" 15 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.14577824784 233.15360633476 -2.37624291152012 2.38 233 232.892713916229 0.107286083770646 6 0.133333333333333 1.33333333333333 4 17.8574099909692 17 1 32 0.6 234.156164726288 25954922.9825492 558.357451463343 0 0 0 0 0 0 "Unambiguous" +339219570.310063 235.132859580415 591.737792779042 "C14H18O3" "O3" "CHO" 14 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.125583128255 235.13287089326 -0.0483195593267931 0.05 235 234.870308128828 0.1296918711719 6 0.214285714285714 1.28571428571429 3 18.0096611108538 17 0.9 30 0.6 236.136126311307 175257460.728537 565.762183524786 0 0 0 0 0 0 "Unambiguous" +458672862.594474 235.132859135384 546.77651048606 "C14H18O3" "O3" "CHO" 14 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.125582683224 235.13287089326 -0.0502203811336931 0.05 235 234.870307684294 0.129692315705967 6 0.214285714285714 1.28571428571429 3 18.0096611108538 17 0.9 30 0.6 236.136126311307 175257460.728537 565.762183524786 0 0 0 0 0 0 "Unambiguous" +458300072.15752 235.132374876127 479.666804533315 "C14H18O3" "O3" "CHO" 14 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.125098423967 235.13287089326 -2.11859871641958 2.12 235 234.869823965765 0.130176034234751 6 0.214285714285714 1.28571428571429 3 18.0096611108538 17 0.9 30 0.6 236.136126311307 175257460.728537 565.762183524786 0 0 0 0 0 0 "Unambiguous" +30892613.2503955 235.169152124204 767.981520705281 "C15H22O2" "O2" "CHO" 15 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.161875672044 235.16925639856 -0.445308851860024 0.45 235 234.906560148038 0.0934398519615058 5 0.133333333333333 1.46666666666667 3 18.0124599958769 17 0.9 32 0.7 236.172650875728 26745220.3721853 627.240820631383 0 0 0 0 0 0 "Unambiguous" +180099870.762432 235.169150288447 565.638485986743 "C15H22O2" "O2" "CHO" 15 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.161873836287 235.16925639856 -0.453148547440606 0.45 235 234.906558314331 0.0934416856686653 5 0.133333333333333 1.46666666666667 3 18.0124599958769 17 0.9 32 0.7 236.172650875728 26745220.3721853 627.240820631383 0 0 0 0 0 0 "Unambiguous" +434140757.473997 235.169150733663 620.790231041246 "C15H22O2" "O2" "CHO" 15 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.161874281503 235.16925639856 -0.451247229424445 0.45 235 234.90655875905 0.0934412409498009 5 0.133333333333333 1.46666666666667 3 18.0124599958769 17 0.9 32 0.7 236.172650875728 26745220.3721853 627.240820631383 0 0 0 0 0 0 "Unambiguous" +182593981.287587 237.111528356828 452.47264370071 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104251904668 237.11213545176 -2.57130029260439 2.57 237 236.846767506009 0.153232493991226 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" +192602963.517426 237.112020584482 758.025571126129 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104744132322 237.11213545176 -0.48650982606304 0.49 237 236.847259184037 0.152740815963028 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" +43580873.3257157 237.112019670828 602.637547541149 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104743218668 237.11213545176 -0.490379525687117 0.49 237 236.847258271403 0.152741728596823 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" +144129486.03793 237.112018303045 432.554855691536 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104741850885 237.11213545176 -0.496172648094404 0.5 237 236.847256905147 0.152743094852553 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" +239078353.352769 237.148280862976 725.8844788 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141004410816 237.14852095706 -1.01674033531451 1.02 237 236.88347897398 0.11652102601991 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 238.151171996838 325538564.298994 613.042950332841 0 0 0 0 0 0 "Unambiguous" +165589096.722478 237.148278581511 454.105344408654 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141002129351 237.14852095706 -1.02640179738258 1.03 237 236.883476695063 0.116523304937431 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 238.151171996838 325538564.298994 613.042950332841 0 0 0 0 0 0 "Unambiguous" +1334268159.7447 237.148279500834 581.354739068333 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141003048674 237.14852095706 -1.02250868290485 1.02 237 236.883477613359 0.116522386640924 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 238.151171996838 325538564.298994 613.042950332841 0 0 0 0 0 0 "Unambiguous" +428664129.83976 237.148279949358 628.662688170864 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141003497198 237.14852095706 -1.02060929040945 1.02 237 236.883478061382 0.11652193861778 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 238.151171996838 325538564.298994 613.042950332841 0 0 0 0 0 0 "Unambiguous" +443940992.773053 237.184549014468 642.9363741 "C15H24O2" "O2" "CHO" 15 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.177272562308 237.18490646236 -1.51347285933283 1.51 237 236.91970662813 0.0802933718698853 4 0.133333333333333 1.6 2 18.1675100007846 17 0.9 32 0.8 238.187671383933 22776951.8277788 677.748399800542 0 0 0 0 0 0 "Unambiguous" +486102792.19533 239.127684826415 469.055430869911 "C13H18O4" "O4" "CHO" 13 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.120408374255 239.12778551556 -0.422849707372138 0.42 239 238.86067271727 0.139327282729681 5 0.307692307692308 1.38461538461538 1 18.3169622356462 17 0.9 28 0.6 240.131188700827 127012279.738338 473.957740538802 0 0 0 0 0 0 "Unambiguous" +1697609722 239.16391307677 565.29760615897 "C14H22O3" "O3" "CHO" 14 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.15663662461 239.16417102086 -1.08308587854225 1.08 239 238.896860514837 0.103139485162671 4 0.214285714285714 1.57142857142857 1 18.3197611206692 17 0.9 30 0.7 240.167145765471 97915079.6515889 639.028499519372 0 0 0 0 0 0 "Unambiguous" +192739440.76694 241.085758897611 622.229932418977 "C15H12O3" "O3" "CHO" 15 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.078482445451 241.08592070186 -0.673963977819916 0.67 241 240.816560385466 0.183439614534194 10 0.2 0.8 7 18.4675880192077 18 1 32 0.4 242.088989326869 22392646.5566887 622.4309398 0 0 0 0 0 0 "Unambiguous" +738506528.060686 241.143534662207 514.924449997774 "C13H20O4" "O4" "CHO" 13 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.136258210047 241.14343557936 0.41261093899451 0.41 241 240.874271637127 0.125728362873076 4 0.307692307692308 1.53846153846154 0 18.4720122405538 17 0.9 28 0.7 242.1471261 78122059.6453359 507.444820926998 0 0 0 0 0 0 "Unambiguous" +97130852.6769282 241.179216290616 568.54751057257 "C14H24O3" "O3" "CHO" 14 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.171939838456 241.17982108466 -2.51817112524035 2.52 241 240.909913423111 0.0900865768891208 3 0.214285714285714 1.71428571428571 0 18.4748111255769 17 0.9 30 0.8 242.182525450987 35668668.1399808 597.505418200907 0 0 0 0 0 0 "Unambiguous" +179647321.21814 241.179719830955 688.998404324037 "C14H24O3" "O3" "CHO" 14 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.172443378795 241.17982108466 -0.421587520919985 0.42 241 240.910416401192 0.0895835988077636 3 0.214285714285714 1.71428571428571 0 18.4748111255769 17 0.9 30 0.8 242.182525450987 35668668.1399808 597.505418200907 0 0 0 0 0 0 "Unambiguous" +333370051.738289 241.179719354861 605.63648494503 "C14H24O3" "O3" "CHO" 14 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.172442902701 241.17982108466 -0.423569822514322 0.42 241 240.91041592563 0.0895840743701797 3 0.214285714285714 1.71428571428571 0 18.4748111255769 17 0.9 30 0.8 242.182525450987 35668668.1399808 597.505418200907 0 0 0 0 0 0 "Unambiguous" +797269832.160347 243.159055063238 557.775717628501 "C13H22O4" "O4" "CHO" 13 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.151778611078 243.15908564316 -0.126284110738758 0.13 243 242.887541490072 0.112458509927706 3 0.307692307692308 1.69230769230769 -1 18.6270622454615 17 0.9 28 0.8 244.1624692 52813814.2842618 518.711172401802 0 0 0 0 0 0 "Unambiguous" +1410775456.60631 245.09536624038 204.316379629953 "C18H12O" "O" "CHO" 18 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.08808978822 245.09609145726 -2.971127680292 2.97 245 244.821690564856 0.178309435144286 13 0.0555555555555556 0.666666666666667 12 18.7760626927 19 1 38 0.3 246.098449873408 121610947.245621 203.820696481707 0 0 0 0 0 0 "Unambiguous" +301072914.512492 247.153939180702 517.432167649803 "C12H22O5" "O5" "CHO" 12 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.146662728542 247.15400026546 -0.248164071530054 0.25 247 246.877964884242 0.12203511575791 2 0.416666666666667 1.83333333333333 -3 18.9343633702538 17 0.9 26 0.8 248.157026298454 182769477.81301 510.729883636566 0 0 0 0 0 0 "Unambiguous" +61600349.822734 247.153419195496 656.38519288684 "C12H22O5" "O5" "CHO" 12 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.146142743336 247.15400026546 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.068201603497 249.07574994646 -1.09603246713156 1.1 249 248.797358151723 0.202641848276926 8 0.384615384615385 0.923076923076923 3 19.0821902687923 18 0.9 28 0.4 250.078091776384 66706214.9403782 376.512218872566 0 0 0 0 0 0 "Unambiguous" +66495186.8570061 249.111879997877 508.436744094976 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104603545717 249.11213545176 -1.02962169725591 1.03 249 248.833719447209 0.166280552790795 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 250.11524500073 26505352.3916529 555.489579546749 0 0 0 0 0 0 "Unambiguous" +29565929.3019238 249.111880929162 642.200942893089 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104604477002 249.11213545176 -1.02586809517363 1.03 249 248.833720377454 0.166279622545659 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 250.11524500073 26505352.3916529 555.489579546749 0 0 0 0 0 0 "Unambiguous" 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777.331353944728 0 0 0 0 0 0 "Unambiguous" +237386249.1 249.184706718958 633.945345149303 "C16H24O2" "O2" "CHO" 16 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.177430266798 249.18490646236 -0.804841124263239 0.8 249 248.906464849323 0.0935351506771269 5 0.125 1.5 3 19.0905869238615 18 0.9 34 0.7 250.187982175617 28692749.1713585 777.331353944728 0 0 0 0 0 0 "Unambiguous" +36236197.5540583 249.184709150717 928.167447296722 "C16H24O2" "O2" "CHO" 16 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.177432698557 249.18490646236 -0.795042646952411 0.8 249 248.906467278367 0.0935327216334656 5 0.125 1.5 3 19.0905869238615 18 0.9 34 0.7 250.187982175617 28692749.1713585 777.331353944728 0 0 0 0 0 0 "Unambiguous" +208192177.830468 251.070224539155 747.568686924345 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.062948086995 251.07027063806 -0.184349202348827 0.18 251 250.789877283477 0.210122716522619 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +466460348.57987 251.070226500788 961.6852066 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.062950048628 251.07027063806 -0.176504644092421 0.18 251 250.78987924292 0.210120757079977 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +148109951.382371 251.07022746611 1112.40566460904 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.06295101395 251.07027063806 -0.172644327503547 0.17 251 250.789880207164 0.210119792835883 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +181921523.042685 251.07022698547 1029.92641411403 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.06295053331 251.07027063806 -0.174566403897916 0.17 251 250.789879727061 0.210120272939207 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +453647203.406834 251.07022978286 1319.18346466905 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.0629533307 251.07027063806 -0.163379658874828 0.16 251 250.789882521327 0.210117478672771 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" +694959353.842077 251.1273553 751.243763024094 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.12007884784 251.12778551556 -1.72003608014639 1.72 251 250.846944251604 0.153055748395559 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" +1189442731.60091 251.127353385822 514.785961885836 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.120076933662 251.12778551556 -1.72768912949784 1.73 251 250.846942339564 0.153057660436161 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" +71290299.71 251.12788884478 677.891250549117 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.12061239262 251.12778551556 0.413117571590388 0.41 251 250.847477200624 0.152522799376442 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" +337907035.7 251.127888348775 589.923095102017 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.120611896615 251.12778551556 0.411134509188024 0.41 251 250.847476705172 0.152523294827574 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" +72291753.477008 251.163670915028 502.956211137623 "C15H22O3" "O3" "CHO" 15 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.156394462868 251.16417102086 -1.99917268985727 2 251 250.883219316292 0.116780683707731 5 0.2 1.46666666666667 2 19.2428380437462 18 0.9 32 0.7 252.167111845647 41433447.419306 661.194772141805 0 0 0 0 0 0 "Unambiguous" +206524534.932101 251.163671854453 592.574650663625 "C15H22O3" "O3" "CHO" 15 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.156395402293 251.16417102086 -1.99541733159957 2 251 250.883220254668 0.116779745331684 5 0.2 1.46666666666667 2 19.2428380437462 18 0.9 32 0.7 252.167111845647 41433447.419306 661.194772141805 0 0 0 0 0 0 "Unambiguous" +262903263.219349 251.16367185425 642.653919033568 "C15H22O3" "O3" "CHO" 15 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.15639540209 251.16417102086 -1.99541814315857 2 251 250.883220254466 0.116779745534473 5 0.2 1.46666666666667 2 19.2428380437462 18 0.9 32 0.7 252.167111845647 41433447.419306 661.194772141805 0 0 0 0 0 0 "Unambiguous" +146421304.558501 251.19999822998 747.802491605002 "C16H26O2" "O2" "CHO" 16 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.19272177782 251.20055652616 -2.23146451277992 2.23 251 250.91950606784 0.0804939321601239 4 0.125 1.625 2 19.2456369287692 18 0.9 34 0.8 252.203655640725 28160814.9018621 788.9232098 0 0 0 0 0 0 "Unambiguous" +36207660.5482196 251.200533002989 783.007924972806 "C16H26O2" "O2" "CHO" 16 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.193256550829 251.20055652616 -0.0940200040535376 0.09 251 250.920040243717 0.0799597562834435 4 0.125 1.625 2 19.2456369287692 18 0.9 34 0.8 252.203655640725 28160814.9018621 788.9232098 0 0 0 0 0 0 "Unambiguous" +2183864072.10901 253.143063541297 496.369103079302 "C14H20O4" "O4" "CHO" 14 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.135787089137 253.14343557936 -1.47554643987983 1.48 253 252.860401735072 0.139598264928281 5 0.285714285714286 1.42857142857143 1 19.3950891636308 18 0.9 30 0.7 254.1464384 60406195.8433182 517.311734490556 0 0 0 0 0 0 "Unambiguous" +1328869635.95711 255.158526297006 570.612438389129 "C14H22O4" "O4" "CHO" 14 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.151249844846 255.15908564316 -2.20083967459278 2.2 255 254.873614007062 0.126385992937628 4 0.285714285714286 1.57142857142857 0 19.5501391685385 18 0.9 30 0.7 256.1623665573 338466688.01618 574.516150917581 0 0 0 0 0 0 "Unambiguous" +817828095.727246 255.159072759181 473.960462554379 "C14H22O4" "O4" "CHO" 14 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.151796307021 255.15908564316 -0.0506940309382159 0.05 255 254.874159859053 0.12584014094719 4 0.285714285714286 1.57142857142857 0 19.5501391685385 18 0.9 30 0.7 256.1623665573 338466688.01618 574.516150917581 0 0 0 0 0 0 "Unambiguous" +170791551.615104 255.159073713115 629.662543549788 "C14H22O4" "O4" "CHO" 14 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.151797260955 255.15908564316 -0.0469406281914921 0.05 255 254.874160811922 0.125839188078345 4 0.285714285714286 1.57142857142857 0 19.5501391685385 18 0.9 30 0.7 256.1623665573 338466688.01618 574.516150917581 0 0 0 0 0 0 "Unambiguous" +378678867.681592 257.13838611496 446.653165114846 "C13H20O5" "O5" "CHO" 13 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.1311096628 257.13835020166 0.140214517648256 0.14 257 256.851263095856 0.148736904143618 4 0.384615384615385 1.53846153846154 -1 19.7023902884231 18 0.9 28 0.7 258.141726302479 58295356.8293471 490.087599855741 0 0 0 0 0 0 "Unambiguous" +21509397.9260232 257.138937840479 239.640818650313 "C13H20O5" "O5" "CHO" 13 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.131661388319 257.13835020166 2.29428418114316 2.29 257 256.851814205314 0.148185794686242 4 0.384615384615385 1.53846153846154 -1 19.7023902884231 18 0.9 28 0.7 258.141726302479 58295356.8293471 490.087599855741 0 0 0 0 0 0 "Unambiguous" +33309338.9035295 257.137835278857 737.674541340958 "C13H20O5" "O5" "CHO" 13 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.130558826697 257.13835020166 -2.01039190858426 2.01 257 256.850712874822 0.149287125178091 4 0.384615384615385 1.53846153846154 -1 19.7023902884231 18 0.9 28 0.7 258.141726302479 58295356.8293471 490.087599855741 0 0 0 0 0 0 "Unambiguous" +999760049.481967 257.174356613731 589.3280974 "C14H24O4" "O4" "CHO" 14 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.167080161571 257.17473570696 -1.47986708040437 1.48 257 256.887193429647 0.112806570352859 3 0.285714285714286 1.71428571428571 -1 19.7051891734462 18 0.9 30 0.8 258.177350348509 124689398.776335 606.3126606 0 0 0 0 0 0 "Unambiguous" +153439582.197217 259.133011295942 632.90644654829 "C16H18O3" "O3" "CHO" 16 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.125734843782 259.13287089326 0.543931360229132 0.54 259 258.843661060542 0.156338939457783 8 0.1875 1.125 5 19.8558149570077 19 1 34 0.5 260.136209281779 24355079.0242947 635.055315585797 0 0 0 0 0 0 "Unambiguous" +219456747.855356 259.133011296349 640.240861487264 "C16H18O3" "O3" "CHO" 16 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.125734844189 259.13287089326 0.543932936974891 0.54 259 258.843661060949 0.156338939051238 8 0.1875 1.125 5 19.8558149570077 19 1 34 0.5 260.136209281779 24355079.0242947 635.055315585797 0 0 0 0 0 0 "Unambiguous" +36709400.2488226 259.19011744636 752.6198606195 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.1828409942 259.19038577076 -1.03928053066403 1.04 259 258.900703445722 0.0992965542776005 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" +75906534.0897517 259.190116960424 658.793956061143 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.182840508264 259.19038577076 -1.04116267153227 1.04 259 258.900702960329 0.0992970396709438 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" +64656288.9718862 259.190675905738 550.497243356705 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.183399453578 259.19038577076 1.12375535613766 1.12 259 258.90126128152 0.0987387184803197 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" +83873500.2786707 259.190116448349 594.686245220799 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.182839996189 259.19038577076 -1.04314605490505 1.04 259 258.900702448826 0.0992975511741747 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" +425101584.747302 265.1427297 584.2984899 "C15H20O4" "O4" "CHO" 15 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.13545324784 265.14343557936 -2.6724142909198 2.67 265 264.846668959342 0.153331040658088 6 0.266666666666667 1.33333333333333 2 20.3181660867077 19 0.9 32 0.6 266.14610143058 31919885.9936052 605.965387703099 0 0 0 0 0 0 "Unambiguous" +94682228.5801042 265.1427276 301.106242365721 "C15H20O4" "O4" "CHO" 15 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.13545114784 265.14343557936 -2.68036477852145 2.68 265 264.846666861687 0.153333138313258 6 0.266666666666667 1.33333333333333 2 20.3181660867077 19 0.9 32 0.6 266.14610143058 31919885.9936052 605.965387703099 0 0 0 0 0 0 "Unambiguous" +486996218.432856 265.164165806035 465.583916152101 "C12H24O6" "O6" "CHO" 12 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.156889353875 265.16456495156 -1.51101690362597 1.51 265 264.868081129629 0.131918870370669 1 0.5 2 -5 20.3197914230308 18 0.9 26 0.9 266.167659380434 55309200.6293504 475.593352318962 0 0 0 0 0 0 "Unambiguous" +537810415.31078 265.179232828615 629.192199099543 "C16H24O3" "O3" "CHO" 16 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.171956376455 265.17982108466 -2.22679217372873 2.23 265 264.883131328237 0.116868671762631 5 0.1875 1.5 2 20.3209649717308 19 0.9 34 0.7 266.182811998121 30829305.143206 669.158449432305 0 0 0 0 0 0 "Unambiguous" +38845257.8417397 265.179233850107 742.968758919951 "C16H24O3" "O3" "CHO" 16 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.171957397947 265.17982108466 -2.22292539594025 2.22 265 264.883132348589 0.116867651411269 5 0.1875 1.5 2 20.3209649717308 19 0.9 34 0.7 266.182811998121 30829305.143206 669.158449432305 0 0 0 0 0 0 "Unambiguous" +324530391.139796 269.086936878584 199.1424621 "C9H16O9" "O9" "CHO" 9 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.079660426424 269.08670856326 0.85166970019141 0.85 269 268.786472000954 0.213527999045652 2 1 1.77777777777778 -7 20.6214947777769 18 0.9 20 0.8 270.090188513168 38407228.1044401 299.754199411796 0 0 0 0 0 0 "Unambiguous" +62425641.260717 307.189947923199 649.125723266292 "C18H26O4" "O4" "CHO" 18 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.182671471039 307.19038577076 -1.43002070915603 1.43 307 306.84693688304 0.153063116959572 6 0.222222222222222 1.44444444444444 2 23.5525468706615 22 0.9 38 0.7 308.1930418 23624912.8909964 663.59557732405 0 0 0 0 0 0 "Unambiguous" +165887513.645381 307.189946735382 560.486995623298 "C18H26O4" "O4" "CHO" 18 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.182670283222 307.19038577076 -1.43390015360831 1.43 307 306.84693569655 0.153064303450208 6 0.222222222222222 1.44444444444444 2 23.5525468706615 22 0.9 38 0.7 308.1930418 23624912.8909964 663.59557732405 0 0 0 0 0 0 "Unambiguous" +606773041.681659 273.169493302542 629.9157658476 "C14H24O5" "O5" "CHO" 14 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.162216850382 273.16965032926 -0.576960019716186 0.58 273 272.864469805937 0.13553019406254 3 0.357142857142857 1.71428571428571 -2 20.9355672213154 19 0.9 30 0.8 274.172510978677 145163072.320126 628.894614458598 0 0 0 0 0 0 "Unambiguous" +1004599315.0008 273.16949228118 507.71701928505 "C14H24O5" "O5" "CHO" 14 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.16221582902 273.16965032926 -0.580712791083919 0.58 273 272.864468785716 0.135531214284072 3 0.357142857142857 1.71428571428571 -2 20.9355672213154 19 0.9 30 0.8 274.172510978677 145163072.320126 628.894614458598 0 0 0 0 0 0 "Unambiguous" +552925389.244434 277.143094912085 630.265563218587 "C16H20O4" "O4" "CHO" 16 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.135818459925 277.14343557936 -1.23369462497646 1.23 277 276.833634456425 0.166365543575239 7 0.25 1.25 3 21.2412430097846 20 0.9 34 0.6 278.146309979218 131280664.687718 615.9269085 0 0 0 0 0 0 "Unambiguous" +297486282.935162 277.215548404996 645.754814446076 "C18H28O2" "O2" "CHO" 18 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.208271952836 277.21620658996 -2.38292995111276 2.38 277 276.906007047118 0.0939929528816492 5 0.111111111111111 1.55555555555556 3 21.2468407798308 20 0.9 38 0.7 278.21853290475 41699693.6421924 647.659472722709 0 0 0 0 0 0 "Unambiguous" +782086104.435097 279.101165261479 747.897892412424 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093888809319 279.10157076566 -1.458155670672 1.46 279 278.789518406974 0.210481593025918 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Unambiguous" +316797607.878269 279.101170038209 1290.44975557328 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093893586049 279.10157076566 -1.44097896515126 1.44 279 278.78952317837 0.210476821629697 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Unambiguous" +1102947522.07969 279.101165261479 747.999483421434 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093888809319 279.10157076566 -1.458155670672 1.46 279 278.789518406974 0.210481593025918 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Ambiguous" +699143201.455643 279.101167980934 1010.50645534574 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093891528774 279.10157076566 -1.44837674696598 1.45 279 278.789521123392 0.21047887660751 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Unambiguous" +132299898.306937 279.101169027467 1140.30652090727 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093892575307 279.10157076566 -1.44461350537669 1.44 279 278.789522168757 0.210477831243111 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Unambiguous" +157371231.862599 279.101794721044 1158.5921873183 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.094518268884 279.10157076566 0.805321102319574 0.81 279 278.790147163679 0.209852836321147 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104980547009 517650650.167541 1319.41470464764 0 0 0 0 0 0 "Unambiguous" +179370500.428899 279.158736905384 635.138223557495 "C16H22O4" "O4" "CHO" 16 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.151460453224 279.15908564316 -1.2537693507905 1.25 279 278.847025765867 0.152974234132842 6 0.25 1.375 2 21.3962930146923 20 0.9 34 0.6 280.162229620757 312356357.976981 794.089549310948 0 0 0 0 0 0 "Unambiguous" +1828764120.85803 279.15873855666 794.3927224 "C16H22O4" "O4" "CHO" 16 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.1514621045 279.15908564316 -1.24783273596773 1.25 279 278.847027415299 0.152972584700649 6 0.25 1.375 2 21.3962930146923 20 0.9 34 0.6 280.162229620757 312356357.976981 794.089549310948 0 0 0 0 0 0 "Unambiguous" +443461565.382374 283.117144416716 584.28664140093 "C14H18O6" "O6" "CHO" 14 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.109867964556 283.11761476016 -1.66723499399436 1.67 283 282.801013284009 0.198986715990827 6 0.428571428571429 1.28571428571429 0 21.7007952544615 20 0.9 30 0.6 284.120866323344 38035541.8573837 605.417727071558 0 0 0 0 0 0 "Unambiguous" +60432607.8905488 283.153584998678 527.372104784844 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146308546518 283.15400026546 -1.47181362796731 1.47 283 282.837413176092 0.162586823908157 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" +680197604.80574 283.153586624869 751.223921120357 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146310172709 283.15400026546 -1.46604997521051 1.47 283 282.837414800467 0.162585199532998 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" +135690756.934595 283.153584998038 552.734217284643 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146308545878 283.15400026546 -1.47181589629752 1.47 283 282.837413175453 0.162586824547418 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" +47908723.1869528 283.153586093249 685.665570716483 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146309641089 283.15400026546 -1.46793417771235 1.47 283 282.837414269441 0.162585730559385 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" +189808808.798568 283.153584474955 506.554097834618 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146308022795 283.15400026546 -1.47366984152423 1.47 283 282.837412652954 0.162587347046383 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" +876673353.068413 283.190033711306 699.388467292092 "C16H26O4" "O4" "CHO" 16 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.182757259146 283.19038577076 -1.24762922225731 1.25 283 282.873821189762 0.126178810238287 4 0.25 1.625 0 21.7063930245077 20 0.9 34 0.8 284.194143062649 78268571.99 704.388511639144 0 0 0 0 0 0 "Unambiguous" +31380364.430806 283.190034825775 791.753398784746 "C16H26O4" "O4" "CHO" 16 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.182758373615 283.19038577076 -1.24367975915933 1.24 283 282.873822302986 0.126177697013702 4 0.25 1.625 0 21.7063930245077 20 0.9 34 0.8 284.194143062649 78268571.99 704.388511639144 0 0 0 0 0 0 "Unambiguous" +91790270.4446445 283.190032092455 508.313039424984 "C16H26O4" "O4" "CHO" 16 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.182755640295 283.19038577076 -1.25336611790052 1.25 283 282.873819572718 0.126180427281668 4 0.25 1.625 0 21.7063930245077 20 0.9 34 0.8 284.194143062649 78268571.99 704.388511639144 0 0 0 0 0 0 "Unambiguous" +128893338.456685 287.148592181138 366.624044187109 "C14H22O6" "O6" "CHO" 14 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.141315728978 287.14891488776 -1.1277875799882 1.13 287 286.827959497842 0.172040502157813 4 0.428571428571429 1.57142857142857 -2 22.0108952642769 20 0.9 30 0.7 288.15153039453 95717987.9554109 445.500069103751 0 0 0 0 0 0 "Unambiguous" +20965113.683447 287.148591001445 281.380250751588 "C14H22O6" "O6" "CHO" 14 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.141314549285 287.14891488776 -1.13191034810623 1.13 287 286.827958319466 0.172041680533539 4 0.428571428571429 1.57142857142857 -2 22.0108952642769 20 0.9 30 0.7 288.15153039453 95717987.9554109 445.500069103751 0 0 0 0 0 0 "Unambiguous" +137035819.425768 287.14859388746 528.523738354436 "C14H22O6" "O6" "CHO" 14 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.1413174353 287.14891488776 -1.12182435896385 1.12 287 286.827961202259 0.172038797741152 4 0.428571428571429 1.57142857142857 -2 22.0108952642769 20 0.9 30 0.7 288.15153039453 95717987.9554109 445.500069103751 0 0 0 0 0 0 "Unambiguous" +222845610.775322 289.164351106514 498.297903748588 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157074654354 289.16456495156 -0.742112773950451 0.74 289 288.841467608794 0.158532391205824 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 290.167264695599 125223514.078868 463.959690871339 0 0 0 0 0 0 "Unambiguous" +165842754.302961 289.164350520746 464.254558173034 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157074068586 289.16456495156 -0.744145583512232 0.74 289 288.84146702368 0.158532976319805 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 290.167264695599 125223514.078868 463.959690871339 0 0 0 0 0 0 "Unambiguous" +187616034.407975 289.164351641406 545.963849771414 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157075189246 289.16456495156 -0.740256521197462 0.74 289 288.841468143089 0.158531856911111 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 290.167264695599 125223514.078868 463.959690871339 0 0 0 0 0 0 "Unambiguous" +57628404.6888047 295.153420150002 605.529344123011 "C16H22O5" "O5" "CHO" 16 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.146143697842 295.15400026546 -1.97220147353452 1.97 295 294.823849204284 0.176150795715671 6 0.3125 1.375 1 22.6266710625615 21 0.9 34 0.6 296.157585017598 97376930.4999234 574.679770329864 0 0 0 0 0 0 "Unambiguous" +335808248.769402 295.15341959202 537.802766822084 "C16H22O5" "O5" "CHO" 16 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.14614313986 295.15400026546 -1.97409843225638 1.97 295 294.823848646925 0.176151353074602 6 0.3125 1.375 1 22.6266710625615 21 0.9 34 0.6 296.157585017598 97376930.4999234 574.679770329864 0 0 0 0 0 0 "Unambiguous" +478983116.253719 295.190166881924 657.612144072669 "C17H26O4" "O4" "CHO" 17 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.182890429764 295.19038577076 -0.744056990135075 0.74 295 294.860554904477 0.139445095522831 5 0.235294117647059 1.52941176470588 1 22.6294699475846 21 0.9 36 0.7 296.193153621335 85846087.9649299 705.566023524314 0 0 0 0 0 0 "Unambiguous" +233241948.365169 295.226241483877 631.858770940757 "C18H30O3" "O3" "CHO" 18 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.218965031717 295.22677127606 -1.80067312428607 1.8 295 294.896589225207 0.103410774792621 4 0.166666666666667 1.66666666666667 1 22.6322688326077 21 0.9 38 0.8 296.2294105401 94544778.3183782 656.413168323159 0 0 0 0 0 0 "Unambiguous" +264618343.370731 297.168946530427 613.139250440864 "C16H24O5" "O5" "CHO" 16 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.161670078267 297.16965032926 -2.37640081113538 2.38 297 296.837125029947 0.16287497005294 5 0.3125 1.5 0 22.7817210674692 21 0.9 34 0.7 298.172367542025 21767332.1967295 452.959778318647 0 0 0 0 0 0 "Unambiguous" +302339733.444314 297.168944816423 462.047247632763 "C16H24O5" "O5" "CHO" 16 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.161668364263 297.16965032926 -2.38218821795436 2.38 297 296.837123317857 0.162876682143064 5 0.3125 1.5 0 22.7817210674692 21 0.9 34 0.7 298.172367542025 21767332.1967295 452.959778318647 0 0 0 0 0 0 "Unambiguous" +344728896.56242 297.169632842375 507.747700425146 "C16H24O5" "O5" "CHO" 16 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.162356390215 297.16965032926 -0.0590449279189741 0.06 297 296.837810575553 0.162189424446979 5 0.3125 1.5 0 22.7817210674692 21 0.9 34 0.7 298.173059606237 26557787.2221464 564.913669163299 0 0 0 0 0 0 "Unambiguous" +105469063.210804 299.236443896427 627.602327844513 "C21H30O" "O" "CHO" 21 30 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.229167444267 299.23694203146 -1.67030957193599 1.67 299 298.902313809918 0.0976861900819586 7 0.0476190476190476 1.42857142857143 6 22.9407435061 22 1 44 0.7 300.2405905 43006641.2657366 523.214419293481 0 0 0 0 0 0 "Unambiguous" +215699425.936913 305.101113570524 321.772564189047 "C16H16O6" "O6" "CHO" 16 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.093837118364 305.10196469636 -2.7988920921861 2.8 305 304.760434941464 0.239565058535618 9 0.375 1 3 23.3918990957077 22 0.9 34 0.5 306.104763072988 26773096.3134239 315.770633407261 0 0 0 0 0 0 "Unambiguous" +119153660.60208 307.065713647848 273.9645955 "C11H14O10" "O10" "CHO" 11 14 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.058437195688 307.06597312176 -0.847792056787284 0.85 307 306.722841328791 0.277158671208838 5 0.909090909090909 1.27272727272727 -5 23.5429766668923 21 0.9 24 0.6 308.068198613357 35161195.9139035 270.6148091 0 0 0 0 0 0 "Unambiguous" +126520428.261314 307.18994792349 681.339850940165 "C18H26O4" "O4" "CHO" 18 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.18267147133 307.19038577076 -1.43001975861654 1.43 307 306.846936883331 0.153063116668875 6 0.222222222222222 1.44444444444444 2 23.5525468706615 22 0.9 38 0.7 308.1930418 23624912.8909964 663.59557732405 0 0 0 0 0 0 "Unambiguous" +37514986.0694053 471.257628774212 709.149627219186 "C24H38O9" "O9" "CHO" 24 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.250352322052 471.25885926506 -2.6166718258175 2.62 471 470.731418295903 0.268581704097414 6 0.375 1.58333333333333 -3 36.1731986779154 33 0.9 50 0.8 472.261372374224 55444788.958204 658.263083511565 0 0 0 0 0 0 "Unambiguous" +161990764.597573 333.205883587945 599.117637351548 "C20H28O4" "O4" "CHO" 20 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.198607135785 333.20603583456 -0.458299980030042 0.46 333 332.833822921608 0.166177078392423 7 0.2 1.4 3 25.5537507217231 24 0.9 42 0.7 334.208784692161 22199332.2382048 672.6407392 0 0 0 0 0 0 "Unambiguous" +838697638.188749 313.085141186934 273.100132754741 "C21H12O3" "O3" "CHO" 21 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.077864734774 313.08592070186 -2.49782190296926 2.5 313 312.735547521312 0.264452478688099 16 0.142857142857143 0.571428571428571 13 24.0060495576692 24 1 44 0.3 314.088139045657 65778910.2883536 275.09417108656 0 0 0 0 0 0 "Unambiguous" +211883318.494392 313.16395787681 565.043020126727 "C16H24O6" "O6" "CHO" 16 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.15668142465 313.16456495156 -1.94477576849202 1.94 313 312.814276203768 0.185723796232082 5 0.375 1.5 -1 24.0120991153385 22 0.9 34 0.7 314.167333585158 20060830.4827861 422.843077379943 0 0 0 0 0 0 "Unambiguous" +516729426.55568 319.189936569937 709.0390509 "C19H26O4" "O4" "CHO" 19 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.182660117777 319.19038577076 -1.41177027938645 1.41 319 318.833526235253 0.166473764747423 7 0.210526315789474 1.36842105263158 3 24.4756237937385 23 0.9 40 0.7 320.193218960245 73388817.39 709.084151614742 0 0 0 0 0 0 "Unambiguous" +23861813.0267194 319.226670873914 750.800504975661 "C20H30O3" "O3" "CHO" 20 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.219394421754 319.22677127606 -0.315512340786237 0.32 319 318.870219521378 0.129780478622422 6 0.15 1.5 3 24.4784226787615 23 0.9 42 0.7 320.229357627958 21463113.54 753.339367832735 0 0 0 0 0 0 "Unambiguous" +57599487.548813 319.22590551222 724.646640717265 "C20H30O3" "O3" "CHO" 20 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.21862906006 319.22677127606 -2.72065731213841 2.72 319 318.869455014293 0.130544985706706 6 0.15 1.5 3 24.4784226787615 23 0.9 42 0.7 320.229357627958 21463113.54 753.339367832735 0 0 0 0 0 0 "Unambiguous" +105704648.815774 323.184828083672 657.767367212784 "C18H26O5" "O5" "CHO" 18 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.177551631512 323.18530039306 -1.46599099035826 1.47 323 322.823957017435 0.17604298256532 6 0.277777777777778 1.44444444444444 1 24.7829249185308 23 0.9 38 0.7 324.188220066161 31800693.2612331 673.8895271 0 0 0 0 0 0 "Unambiguous" +115221078.370168 323.184827444901 594.818481570715 "C18H26O5" "O5" "CHO" 18 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.177550992741 323.18530039306 -1.46797366101877 1.47 323 322.823956379377 0.176043620623147 6 0.277777777777778 1.44444444444444 1 24.7829249185308 23 0.9 38 0.7 324.188220066161 31800693.2612331 673.8895271 0 0 0 0 0 0 "Unambiguous" +3442856915.72477 325.142794730784 1317.22201130656 "C20H20O4" "O4" "CHO" 20 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.135518278624 325.14343557936 -1.97710074922869 1.98 325 324.779737381497 0.220262618503227 11 0.2 1 7 24.9335507020923 24 1 42 0.5 326.146624759578 164465323.554381 747.218204099322 0 0 0 0 0 0 "Unambiguous" +878884237.469554 325.142787940137 747.525596355179 "C20H20O4" "O4" "CHO" 20 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.135511487977 325.14343557936 -1.99805081536826 2 325 324.779730598432 0.220269401567691 11 0.2 1 7 24.9335507020923 24 1 42 0.5 326.146624759578 164465323.554381 747.218204099322 0 0 0 0 0 0 "Unambiguous" +2336092320.31721 325.14357534904 769.478021776706 "C20H20O4" "O4" "CHO" 20 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.13629889688 325.14343557936 0.43120650318936 0.43 325 324.780517128108 0.219482871892467 11 0.2 1 7 24.9335507020923 24 1 42 0.5 326.146630341604 936927223.005047 1302.46007875849 0 0 0 0 0 0 "Unambiguous" +804424221.749186 327.049528845056 269.479582266584 "C17H10O7" "O7" "CHO" 17 10 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.042252392896 327.04992912726 -1.22770040097608 1.23 327 326.684342419423 0.315657580577181 13 0.411764705882353 0.588235294117647 6 25.0802040519308 24 1 36 0.3 328.052647608813 72823647.2361377 269.78469340572 0 0 0 0 0 0 "Unambiguous" +105983357.391312 333.2050668 570.2353051 "C20H28O4" "O4" "CHO" 20 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.19779034784 333.20603583456 -2.91704095619051 2.92 333 332.833007045695 0.166992954304646 7 0.2 1.4 3 25.5537507217231 24 0.9 42 0.7 334.208784692161 22199332.2382048 672.6407392 0 0 0 0 0 0 "Unambiguous" +42848246.321721 413.159430682295 426.112190528636 "C23H24O7" "O7" "CHO" 23 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.152154230135 413.15947957386 -0.118625038036958 0.12 413 412.698093171 0.301906828999734 12 0.304347826086957 1.04347826086957 5 31.7040156247462 30 0.9 48 0.5 414.163090031309 20145554.1152334 154.939407514269 0 0 0 0 0 0 "Unambiguous" +705019409.013454 341.064956918603 304.185141127106 "C18H12O7" "O7" "CHO" 18 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.057680466443 341.06557919106 -1.82990266873085 1.83 341 340.684120740775 0.315879259225085 13 0.388888888888889 0.666666666666667 6 26.1583309799154 25 1 38 0.3 342.067916816135 30758720.190261 357.162429210341 0 0 0 0 0 0 "Unambiguous" +253218593.658228 345.168875680022 535.593197259558 "C20H24O5" "O5" "CHO" 20 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.161599227862 345.16965032926 -2.25082995817802 2.25 345 344.783457029842 0.216542970157832 9 0.25 1.2 4 26.4740287597769 25 0.9 42 0.6 346.171854414539 103371799.816372 538.3581651 0 0 0 0 0 0 "Unambiguous" +127931944.147732 349.200154850958 488.227771965414 "C20H28O5" "O5" "CHO" 20 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.192878398798 349.20095045686 -2.28495742261466 2.28 349 348.810234838442 0.189765161557887 7 0.25 1.4 2 26.7841287695923 25 0.9 42 0.7 350.203181467142 42627789.3248658 673.4855874 0 0 0 0 0 0 "Unambiguous" +376162235.47708 351.1796217 371.500322958699 "C19H26O6" "O6" "CHO" 19 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 350.17234524784 351.18021501536 -1.69435241830048 1.69 351 350.787491397117 0.212508602883247 7 0.315789473684211 1.36842105263158 1 26.9363798894769 25 0.9 40 0.7 352.1823219733 20888182.6851777 381.159490849193 0 0 0 0 0 0 "Unambiguous" +34178842.9212634 377.144779900262 553.815921058028 "C16H24O10" "O10" "CHO" 16 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.137503448102 377.14422344076 1.4794044647981 1.48 377 376.72365666977 0.276343330229565 5 0.625 1.5 -5 28.9336113068154 26 0.9 34 0.7 378.1482868653 36667644.878644 352.986738474531 0 0 0 0 0 0 "Unambiguous" +374285549.318185 377.144777660683 353.076233078528 "C16H24O10" "O10" "CHO" 16 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.137501208523 377.14422344076 1.47345032394492 1.47 377 376.723654432692 0.276345567307828 5 0.625 1.5 -5 28.9336113068154 26 0.9 34 0.7 378.1482868653 36667644.878644 352.986738474531 0 0 0 0 0 0 "Unambiguous" +90207574.169114 385.185910135392 650.964570510004 "C19H28O8" "O8" "CHO" 19 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.178633683232 385.18569432376 0.561748137704588 0.56 385 384.755808107044 0.244191892956223 6 0.421052631578947 1.47368421052632 -2 29.5521859901231 27 0.9 40 0.7 386.189112428652 167001549.806457 525.051027916973 0 0 0 0 0 0 "Unambiguous" +294286363.993919 385.184893498899 471.50505955731 "C19H28O8" "O8" "CHO" 19 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.177617046739 385.18569432376 -2.08451722714316 2.08 385 384.754792605736 0.2452073942639 6 0.421052631578947 1.47368421052632 -2 29.5521859901231 27 0.9 40 0.7 386.189112428652 167001549.806457 525.051027916973 0 0 0 0 0 0 "Unambiguous" +133483308.003466 455.227015946373 749.2134551 "C23H34O9" "O9" "CHO" 23 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 454.219739494213 455.22755913746 -1.19587732491558 1.2 455 454.718705393558 0.281294606441975 7 0.391304347826087 1.47826086956522 -2 34.9400217450231 32 0.9 48 0.7 456.230946479829 45289911.11 434.71332789406 0 0 0 0 0 0 "Unambiguous" +853549588.8 387.200331561661 523.52755255507 "C19H30O8" "O8" "CHO" 19 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.193055109501 387.20134438756 -2.62258962353317 2.62 387 386.767980212352 0.232019787647801 5 0.421052631578947 1.57894736842105 -3 29.7072359950308 27 0.9 40 0.8 388.203210082201 99424366.9068995 533.467414394679 0 0 0 0 0 0 "Unambiguous" +83182363.2314622 387.252481711364 734.211725724678 "C24H34O4" "O4" "CHO" 24 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.245205259204 387.25298602596 -1.30568506520611 1.31 387 386.820072130732 0.179927869267885 8 0.166666666666667 1.41666666666667 4 29.7112084287538 28 0.9 50 0.7 388.255562975565 20011774.2235545 736.130729566873 0 0 0 0 0 0 "Unambiguous" +589502735.542176 389.180110794612 563.609580893032 "C18H28O9" "O9" "CHO" 18 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.172834342452 389.18060894606 -1.28332382871354 1.28 389 388.745548806125 0.254451193874843 5 0.5 1.55555555555556 -4 29.8594871149154 27 0.9 38 0.7 390.18345529958 160197097.432913 520.60141980722 0 0 0 0 0 0 "Unambiguous" +115509141.016288 445.280332610802 410.788733928965 "C23H40O8" "O8" "CHO" 23 40 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.273056158642 445.27959470656 1.66092503643426 1.66 445 444.783128613459 0.216871386540902 4 0.347826086956522 1.73913043478261 -4 34.1747937118769 31 0.9 48 0.8 446.284417179923 30135786.6299617 401.402203074025 0 0 0 0 0 0 "Unambiguous" +128542058.343768 419.226331342109 663.477503280002 "C20H34O9" "O9" "CHO" 20 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.219054889949 419.22755913746 -2.93577094737648 2.94 419 418.758219475338 0.241780524661635 4 0.45 1.7 -5 32.1707909757923 29 0.9 42 0.8 420.229075949963 26938940.3440825 664.1568398 0 0 0 0 0 0 "Unambiguous" +179057523.089407 445.169400353038 683.604265726792 "C20H28O11" "O11" "CHO" 20 28 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.162123900878 445.17043819066 -2.3366189194126 2.34 445 444.672320223645 0.327679776354898 7 0.55 1.4 -4 34.1663970568077 31 0.9 42 0.7 446.173110432393 41460307.9869285 683.5443921 0 0 0 0 0 0 "Unambiguous" +108101264.075496 471.257627890045 651.72075223684 "C24H38O9" "O9" "CHO" 24 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.250351437885 471.25885926506 -2.61855203556216 2.62 471 470.731417412723 0.268582587277081 6 0.375 1.58333333333333 -3 36.1731986779154 33 0.9 50 0.8 472.261372374224 55444788.958204 658.263083511565 0 0 0 0 0 0 "Unambiguous" +123319726.022436 433.258596293594 737.378214575481 "C25H36O6" "O6" "CHO" 25 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 432.251319841434 433.25846533436 0.302970119470214 0.3 433 432.77481587442 0.225184125579915 8 0.24 1.44 2 33.2500914524769 31 0.9 52 0.7 434.261129443117 64919075.9423223 737.4600869 0 0 0 0 0 0 "Unambiguous" +27737975.3080147 471.257622276222 305.970043386351 "C24H38O9" "O9" "CHO" 24 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.250345824062 471.25885926506 -2.63049001236666 2.63 471 470.731411805168 0.268588194831693 6 0.375 1.58333333333333 -3 36.1731986779154 33 0.9 50 0.8 472.261372374224 55444788.958204 658.263083511565 0 0 0 0 0 0 "Unambiguous" +143763866.17314 461.077505221709 217.820933392077 "C14H20O17" "O17" "CHO" 14 20 17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 460.070228769549 461.07732566926 0.390271827519897 0.39 461 460.562661960303 0.43733803969667 5 1.21428571428571 1.42857142857143 -12 35.3900037859308 31 0.9 30 0.7 462.080871632118 21662796.869184 218.428160542263 0 0 0 0 0 0 "Unambiguous" +1392655532.3658 269.137886563028 518.818451299712 "C14H20O5" "O5" "CHO" 14 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.130610110868 269.13835020166 -1.72915219108549 1.73 269 268.837364794526 0.16263520547443 5 0.357142857142857 1.42857142857143 0 20.6254672115 19 0.9 30 0.7 270.141400334091 70367267.6481761 462.325416104228 271.144546336217 37715909.6382535 448.881715830418 0 0 0 "Unambiguous" +264040468.25271 269.1378886 751.264342873686 "C14H20O5" "O5" "CHO" 14 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.13061214784 269.13835020166 -1.72155523867608 1.72 269 268.837366829223 0.162633170776985 5 0.357142857142857 1.42857142857143 0 20.6254672115 19 0.9 30 0.7 270.141400334091 70367267.6481761 462.325416104228 271.144546336217 37715909.6382535 448.881715830418 0 0 0 "Unambiguous" +4584519619.04008 387.179885767399 670.72696114176 "C22H26O6" "O6" "CHO" 22 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.172609315239 387.18021501536 -0.85259273464097 0.85 387 386.747557248047 0.252442751953311 10 0.272727272727273 1.18181818181818 4 29.7056106587077 28 0.9 46 0.6 388.183711100624 1057206254.9458 670.779770938928 389.186293912598 101515761.666327 669.1106436 0 0 0 "Unambiguous" +285886200.644374 417.210994152317 594.731729053663 "C20H32O9" "O9" "CHO" 20 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 416.203717700157 417.21190907366 -2.19825365327157 2.2 417 416.745132629057 0.254867370943316 5 0.45 1.6 -4 32.0157409708846 29 0.9 42 0.8 418.214546045893 167453243.614012 624.5336148 419.218266175515 88561275.320055 521.022328918228 0 0 0 "Unambiguous" +873591445.130999 419.315042002557 1017.56678703395 "C26H42O4" "O4" "CHO" 26 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.307765550397 419.31558628116 -1.30114391322741 1.3 419 418.84683108067 0.15316891932963 6 0.153846153846154 1.61538461538462 2 32.1775622945385 30 0.9 54 0.8 420.318107423668 392919110.295159 1191.77766683947 421.3212894 58924659.4320049 991.3030829 0 0 0 "Unambiguous" +2207096818.21113 419.31504119354 990.344459003458 "C26H42O4" "O4" "CHO" 26 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.30776474138 419.31558628116 -1.3030779390525 1.3 419 418.846830272557 0.153169727443242 6 0.153846153846154 1.61538461538462 2 32.1775622945385 30 0.9 54 0.8 420.318107423668 392919110.295159 1191.77766683947 421.3212894 58924659.4320049 991.3030829 0 0 0 "Unambiguous" +842931105.434556 419.31504667458 1319.73410588945 "C26H42O4" "O4" "CHO" 26 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.30777022242 419.31558628116 -1.28997503370425 1.29 419 418.846835747477 0.153164252523425 6 0.153846153846154 1.61538461538462 2 32.1775622945385 30 0.9 54 0.8 420.318107423668 392919110.295159 1191.77766683947 421.3212894 58924659.4320049 991.3030829 0 0 0 "Unambiguous"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/recal/recalibrants.tabular Fri Sep 13 10:08:49 2024 +0000 @@ -0,0 +1,677 @@ +"abundance" "exp_mass" "theor_mass" "recal_err" "orig_err" +115.054231533359 "C9H6" 115.05422664356 0.728984639913248 0.0424999510570841 +117.069572629504 "C9H8" 117.06987670736 3.36888732269624 2.59740476844203 +117.069742846604 "C9H8" 117.06987670736 1.91490980541242 1.14342612941356 +117.070083035453 "C9H8" 117.06987670736 0.990949465277487 1.76243538306623 +119.049041072813 "C8H6O" 119.04914126586 1.61309474232647 0.841610833463941 +119.085478343665 "C9H10" 119.08552677116 1.17814571129887 0.406661466893596 +121.028406955477 "C7H4O2" 121.02840582436 0.762138685010039 0.00934588037431393 +121.028559025627 "C7H4O2" 121.02840582436 0.494343474380556 1.2658290090465 +121.028559025773 "C7H4O2" 121.02840582436 0.49434468072811 1.26583021539405 +121.064480614559 "C8H8O" 121.06479132966 3.33800169223651 2.56651911411759 +121.064772496781 "C8H8O" 121.06479132966 0.927044769004804 0.155560330847126 +121.064839051124 "C8H8O" 121.06479132966 0.377303668240503 0.394181194019159 +121.101133005817 "C9H12" 121.10117683496 1.13340597227909 0.361921693424699 +123.044127955122 "C7H6O2" 123.04405588816 0.185784534949134 0.585700475091766 +123.044311353059 "C7H6O2" 123.04405588816 1.30472058698086 2.07620674688039 +123.044312115776 "C7H6O2" 123.04405588816 1.31091931316403 2.08240547779882 +123.08040073282 "C8H10O" 123.08044139346 1.10184255966829 0.330358256357986 +123.080583711079 "C8H10O" 123.08044139346 0.384812149861727 1.15629760003515 +123.080584214953 "C8H10O" 123.08044139346 0.38890600589622 1.16039145930252 +123.116871592357 "C9H14" 123.11682689876 0.408467059606618 0.363017778564131 +125.059595214589 "C7H8O2" 125.05970595196 1.65695989747293 0.885476022511153 +125.059596220818 "C7H8O2" 125.05970595196 1.64891391487979 0.87743003366822 +125.059782634153 "C7H8O2" 125.05970595196 0.158320363837114 0.613164667335975 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0.84350278118667 +137.059611 "C8H8O2" 137.05970595196 1.4642621042632 0.692778080641059 +137.059829579825 "C8H8O2" 137.05970595196 0.130514820569244 0.90200007450193 +137.096008386905 "C9H12O" 137.09609145726 1.37741205051386 0.60592795987589 +137.096008386934 "C9H12O" 137.09609145726 1.37741183905529 0.605927748417319 +137.0962229778 "C9H12O" 137.09609145726 0.187845771027137 0.959331069259402 +137.096223261009 "C9H12O" 137.09609145726 0.189911539247708 0.961396839138472 +137.132634373636 "C10H16" 137.13247696256 0.376390533578859 1.14787597722877 +139.075436413401 "C8H10O2" 139.07535601576 0.193398107200187 0.578086896938466 +139.075437251552 "C8H10O2" 139.07535601576 0.187371515920322 0.584113492918656 +139.075438077895 "C8H10O2" 139.07535601576 0.181429827829847 0.590055185505093 +139.075657338995 "C8H10O2" 139.07535601576 1.39513223978011 2.16661846947731 +139.111759045347 "C9H14O" 139.11174152106 0.645511917232047 0.125972738153041 +139.111759327331 "C9H14O" 139.11174152106 0.643484886310294 0.127999770504954 +141.069714774956 "C11H8" 141.06987670736 1.91937156888366 1.14788789635079 +141.09107540126 "C8H12O2" 141.09100607956 0.280158792853567 0.491326144286016 +141.127515919829 "C9H16O" 141.12739158486 0.109527070302526 0.881012308136338 +143.106736833058 "C8H14O2" 143.10665614336 0.207641911591673 0.563843081585299 +143.106747317844 "C8H14O2" 143.10665614336 0.134376431049012 0.637108618531804 +122.031729582056 "C7H4O2" 122.03176082436 1.02750216922641 0.256017808634792 +122.031910477811 "C7H4O2" 122.03176082436 0.454862865967863 1.22634837023555 +122.031910477811 "C7H4O2" 122.03176082436 0.454862865967863 1.22634837023555 +122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484 +122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484 +122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484 +122.104664227996 "C9H12" 122.10453183496 0.312774411413287 1.08425980598551 +132.0524023 "C9H6O" 132.05249626586 1.4830635902409 0.711579581090286 +132.0524023 "C9H6O" 132.05249626586 1.4830635902409 0.711579581090286 +138.062769711912 "C8H8O2" 138.06306095196 2.88095411004656 2.10947117927005 +138.063314108629 "C8H8O2" 138.06306095196 1.06214474082708 1.83363071360192 +145.0647978 "C10H8O" 145.06479132966 0.23160805451764 0.0446031041565306 +145.064798137177 "C10H8O" 145.06479132966 0.23393237493311 0.046927424180152 +145.064798431228 "C10H8O" 145.06479132966 0.235959407543264 0.0489544563984574 +145.101146559638 "C11H12" 145.10117683496 0.0216448313083043 0.208649734276678 +145.101147975532 "C11H12" 145.10117683496 0.0118868522403385 0.198891756971589 +145.101380561463 "C11H12" 145.10117683496 1.59103587787737 1.40403067326132 +147.044179044524 "C9H6O2" 147.04405588816 1.02455248016907 0.837547381658829 +147.080316009467 "C10H10O" 147.08044139346 0.665481053246733 0.852485835783122 +147.080316611482 "C10H10O" 147.08044139346 0.661387952119774 0.84839273542912 +147.080316883342 "C10H10O" 147.08044139346 0.659539575523873 0.846544359219698 +147.116706878527 "C11H14" 147.11682689876 0.628811018593558 0.815815807942072 +149.059468904565 "C9H8O2" 149.05970595196 1.40328022491653 1.59028486943581 +149.059955264357 "C9H8O2" 149.05970595196 1.85957260207492 1.67256734740101 +149.096105311228 "C10H12O" 149.09609145726 0.279924685552824 0.0929197262252704 +149.132268466222 "C11H16" 149.13247696256 1.21105657506476 1.39806125557997 +149.132268748331 "C11H16" 149.13247696256 1.2091649075899 1.39616958848627 +149.132512576788 "C11H16" 149.13247696256 0.425814324006438 0.238809337419294 +151.038974157049 "C8H6O3" 151.03897051046 0.211148311679211 0.0241433651827133 +151.038974157078 "C8H6O3" 151.03897051046 0.211148503617381 0.0241435571208835 +151.075099630601 "C9H10O2" 151.07535601576 1.51006341997452 1.6970680445913 +151.075347279301 "C9H10O2" 151.07535601576 0.129176445846273 0.0578284852332326 +151.075347569279 "C9H10O2" 151.07535601576 0.131095872285796 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"C12H10O" 171.08044139346 0.588996889819885 0.401991872611893 +171.101530018729 "C9H14O3" 171.10157076566 0.0511397953427729 0.238144692791884 +171.101531079244 "C9H14O3" 171.10157076566 0.0449416335595019 0.231946532171384 +171.137875509749 "C10H18O2" 171.13795627096 0.284902213203831 0.471907066994175 +171.137876913025 "C10H18O2" 171.13795627096 0.276702534485926 0.463707389770943 +171.137877229445 "C10H18O2" 171.13795627096 0.274853616435988 0.461858472053155 +171.137877553161 "C10H18O2" 171.13795627096 0.272962066143162 0.459966922092478 +173.080595889975 "C8H12O4" 173.08083532416 1.19636156027543 1.38336624361967 +173.080901779109 "C8H12O4" 173.08083532416 0.570958262415132 0.383953248679144 +173.095876488337 "C12H12O" 173.09609145726 1.05490041457581 1.24190512437212 +173.095877135651 "C12H12O" 173.09609145726 1.0511607917443 1.23816550219739 +173.132248282129 "C13H16" 173.13247696256 1.13383605657692 1.32084075149265 +173.13224860212 "C13H16" 173.13247696256 1.13198781267242 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/recallist/recal_series.tabular Fri Sep 13 10:08:49 2024 +0000 @@ -0,0 +1,82 @@ +"Series" "Number.Observed" "Series.Index" "Mass.Range" "Tall.Peak" "Abundance.Score" "Peak.Score" "Peak.Distance" "Series.Score" +"_H_4" 8 54 "121.101-177.164" 121.101133005817 -40.744548219864 0.513008460106113 2.0022239614575 0.6255625 +"_H_5" 7 60 "119.085-203.179" 119.085478343665 0 0.00189700255432302 2.002230609633 1.00095918367347 +"_H_6" 9 49 "117.07-173.133" 145.101380561463 -56.0021549559649 0.13569292865165 2.00220483719043 0.556055555555556 +"O_H_3" 12 37 "125.096-265.253" 153.127570993099 -31.622351105407 0.0015695541785917 4.0916000492481e-08 0.91760119047619 +"O_H_4" 24 18 "123.08-235.205" 151.111735640747 -28.2884966922516 0.623476031387814 1.00110604074271 0.375372023809524 +"O_H_5" 18 27 "121.064-233.19" 149.096105311228 21.4305154780686 0.352916430267584 2.00223805817479 0.5005 +"O_H_6" 17 28 "119.049-273.221" 175.111612481644 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