Mercurial > repos > tomnl > anticipated_purity_lcms
view test-data/spectral_matching_scan_hits.tsv @ 22:c8b34df46dae draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 04023134d8f28e85927ca293373c506484149ead-dirty
| author | tomnl |
|---|---|
| date | Fri, 01 Jun 2018 13:41:15 -0400 |
| parents | dc00b7222a3c |
| children |
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"mid" "score" "perc_mtch" "match" "lid" "pid" "lid" "name" "other_names" "collision_energy" "ms_level" "accession" "resolution" "polarity" "fragmentation_type" "exact_mass" "precursor_mz" "precursor_type" "instrument_type" "instrument" "copyright" "column" "molecular_formula" "molecular_weight" "mass_accuracy" "mass_error" "compound_class" "library_spectra_source_id" "source_name" "pid" "seqNum" "precursorIntensity" "precursorMZ" "precursorRT" "precursorScanNum" "id" "precursorNearest" "aMz" "aPurity" "apkNm" "iMz" "iPurity" "ipkNm" "inPkNm" "inPurity" "fileid" "fileid" "filename" "filepth" 1 0.889580232933972 0.333333333333333 1 40963 1 40963 "Di(ethylhexyl) phthalate" "dioctan-3-yl benzene-1,2-dicarboxylate" "35" 2 "UF417801" "15000" "positive" "CID" 390.277 391.2843 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2013 UFZ, Leipzig, Germany" "Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex" "C24H38O4" 390.277009696 0.036556539553993 1.43039999898065e-05 NA 1 "massbank" 1 7 2307227.25 391.283760714446 2.7169029 6 7 6 391.283905029297 1 1 391.283905029297 1 1 1 1 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 2 0.889580232933973 0.333333333333333 1 40964 1 40964 "Di(ethylhexyl) phthalate" "dioctan-3-yl benzene-1,2-dicarboxylate" "50" 2 "UF417803" "15000" "positive" "HCD" 390.277 391.2843 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2013 UFZ, Leipzig, Germany" "Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex" "C24H38O4" 390.277009696 0.036556539553993 1.43039999898065e-05 NA 1 "massbank" 1 7 2307227.25 391.283760714446 2.7169029 6 7 6 391.283905029297 1 1 391.283905029297 1 1 1 1 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 3 0.889580232933972 0.333333333333333 1 40965 1 40965 "Di(ethylhexyl) phthalate" "dioctan-3-yl benzene-1,2-dicarboxylate" "80" 2 "UF417804" "15000" "positive" "HCD" 390.277 391.2843 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2013 UFZ, Leipzig, Germany" "Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex" "C24H38O4" 390.277009696 0.036556539553993 1.43039999898065e-05 NA 1 "massbank" 1 7 2307227.25 391.283760714446 2.7169029 6 7 6 391.283905029297 1 1 391.283905029297 1 1 1 1 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 4 0.756107592201661 0.142857142857143 2 44652 1 44652 "Di(2-ethylhexyl)phthalate (DEHP)" "DEHP #<::::># Bis(2-ethylhexyl) benzene-1,2-dicarboxylate" "35 (nominal)" 2 "SM818501" "35000" "positive" "HCD" 390.27701 391.2843 "[M+H]+" "LC-ESI-QFT" "Q Exactive Plus Orbitrap Thermo Scientific" "Copyright (C) 2016 UFZ/Eawag" "Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "C24H38O4" 390.277009696 0.036556539553993 36.556539553993 NA 1 "massbank" 1 7 2307227.25 391.283760714446 2.7169029 6 7 6 391.283905029297 1 1 391.283905029297 1 1 1 1 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 5 0.688419566364713 0.0769230769230769 1 14159 11 14159 "Di-n-butyl phthalate" "Dibutyl phthalate #<::::># dibutyl benzene-1,2-dicarboxylate" "15 (nominal)" 2 "EQ367001" "35000" "positive" "HCD" 278.15181 279.1591 "[M+H]+" "LC-ESI-QFT" "Q Exactive Plus Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C16H22O4" 278.151809184 0.0530736774555067 1.48160000321695e-05 NA 1 "massbank" 11 19 522140.46875 279.16 4.46726694 18 19 18 279.158782958984 0.778745945763546 2 279.158782958984 0.778745945763546 2 2 0.781940110910545 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 6 0.837111679653525 0.0833333333333333 1 14160 11 14160 "Di-n-butyl phthalate" "Dibutyl phthalate #<::::># dibutyl benzene-1,2-dicarboxylate" "30 (nominal)" 2 "EQ367002" "35000" "positive" "HCD" 278.15181 279.1591 "[M+H]+" "LC-ESI-QFT" "Q Exactive Plus Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C16H22O4" 278.151809184 0.0530736774555067 1.48160000321695e-05 NA 1 "massbank" 11 19 522140.46875 279.16 4.46726694 18 19 18 279.158782958984 0.778745945763546 2 279.158782958984 0.778745945763546 2 2 0.781940110910545 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 7 0.838980060607133 0.0769230769230769 1 14161 11 14161 "Di-n-butyl phthalate" "Dibutyl phthalate #<::::># dibutyl benzene-1,2-dicarboxylate" "45 (nominal)" 2 "EQ367003" "35000" "positive" "HCD" 278.15181 279.1591 "[M+H]+" "LC-ESI-QFT" "Q Exactive Plus Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C16H22O4" 278.151809184 0.0530736774555067 1.48160000321695e-05 NA 1 "massbank" 11 19 522140.46875 279.16 4.46726694 18 19 18 279.158782958984 0.778745945763546 2 279.158782958984 0.778745945763546 2 2 0.781940110910545 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 8 0.814845638661253 0.0588235294117647 1 14162 11 14162 "Di-n-butyl phthalate" "Dibutyl phthalate #<::::># dibutyl benzene-1,2-dicarboxylate" "60 (nominal)" 2 "EQ367004" "35000" "positive" "HCD" 278.15181 279.1591 "[M+H]+" "LC-ESI-QFT" "Q Exactive Plus Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C16H22O4" 278.151809184 0.0530736774555067 1.48160000321695e-05 NA 1 "massbank" 11 19 522140.46875 279.16 4.46726694 18 19 18 279.158782958984 0.778745945763546 2 279.158782958984 0.778745945763546 2 2 0.781940110910545 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 9 0.737062475204889 0.0526315789473684 1 14163 11 14163 "Di-n-butyl phthalate" "Dibutyl phthalate #<::::># dibutyl benzene-1,2-dicarboxylate" "75 (nominal)" 2 "EQ367005" "35000" "positive" "HCD" 278.15181 279.1591 "[M+H]+" "LC-ESI-QFT" "Q Exactive Plus Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C16H22O4" 278.151809184 0.0530736774555067 1.48160000321695e-05 NA 1 "massbank" 11 19 522140.46875 279.16 4.46726694 18 19 18 279.158782958984 0.778745945763546 2 279.158782958984 0.778745945763546 2 2 0.781940110910545 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 10 0.618282048393228 0.0357142857142857 1 14164 11 14164 "Di-n-butyl phthalate" "Dibutyl phthalate #<::::># dibutyl benzene-1,2-dicarboxylate" "90 (nominal)" 2 "EQ367006" "35000" "positive" "HCD" 278.15181 279.1591 "[M+H]+" "LC-ESI-QFT" "Q Exactive Plus Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C16H22O4" 278.151809184 0.0530736774555067 1.48160000321695e-05 NA 1 "massbank" 11 19 522140.46875 279.16 4.46726694 18 19 18 279.158782958984 0.778745945763546 2 279.158782958984 0.778745945763546 2 2 0.781940110910545 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 12 0.842564661157152 0.142857142857143 1 40970 11 40970 "Dibutyl phthalate" "Benzene-1,2-dicarboxylate-dibuthyl" "55 (nominal)" 2 "UF418001" "15000" "positive" "HCD" 278.1518 279.1591 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2017" "Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex" "C16H22O4" 278.151809184 0.0530736774555067 1.48160000321695e-05 NA 1 "massbank" 11 19 522140.46875 279.16 4.46726694 18 19 18 279.158782958984 0.778745945763546 2 279.158782958984 0.778745945763546 2 2 0.781940110910545 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 13 0.779210370214074 0.142857142857143 1 40971 11 40971 "Dibutyl phthalate" "Benzene-1,2-dicarboxylate-dibuthyl" "80 (nominal)" 2 "UF418002" "15000" "positive" "HCD" 278.1518 279.1591 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2017" "Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex" "C16H22O4" 278.151809184 0.0530736774555067 1.48160000321695e-05 NA 1 "massbank" 11 19 522140.46875 279.16 4.46726694 18 19 18 279.158782958984 0.778745945763546 2 279.158782958984 0.778745945763546 2 2 0.781940110910545 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 16 0.765467884012391 0.0666666666666667 1 44686 11 44686 "Dibutyl phthalate" "dibutyl benzene-1,2-dicarboxylate" "35 (nominal)" 2 "SM822401" "35000" "positive" "HCD" 278.15181 279.1591 "[M+H]+" "LC-ESI-QFT" "Q Exactive Plus Orbitrap Thermo Scientific" "Copyright (C) 2016 UFZ/Eawag" "Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "C16H22O4" 278.151809184 0.0530736774555067 53.0736774555067 NA 1 "massbank" 11 19 522140.46875 279.16 4.46726694 18 19 18 279.158782958984 0.778745945763546 2 279.158782958984 0.778745945763546 2 2 0.781940110910545 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 17 0.620630245378104 0.181818181818182 2 6593 15 6593 "Caffeine" "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione #<::::># 1,3,7-trimethylpurine-2,6-dione" "35 % (nominal)" 2 "EA030301" "7500" "positive" "CID" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2012 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 18 0.660971496854926 0.2 2 6594 15 6594 "Caffeine" "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione #<::::># 1,3,7-trimethylpurine-2,6-dione" "15 % (nominal)" 2 "EA030302" "7500" "positive" "HCD" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2012 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 19 0.678517919219253 0.2 2 6595 15 6595 "Caffeine" "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione #<::::># 1,3,7-trimethylpurine-2,6-dione" "30 % (nominal)" 2 "EA030303" "7500" "positive" "HCD" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2012 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 20 0.708866632718685 0.153846153846154 2 6596 15 6596 "Caffeine" "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione #<::::># 1,3,7-trimethylpurine-2,6-dione" "45 % (nominal)" 2 "EA030304" "7500" "positive" "HCD" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2012 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 21 0.682622905973895 0.111111111111111 2 6597 15 6597 "Caffeine" "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione #<::::># 1,3,7-trimethylpurine-2,6-dione" "60 % (nominal)" 2 "EA030305" "7500" "positive" "HCD" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2012 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 24 0.653488152611387 0.1 1 6600 15 6600 "Caffeine" "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione #<::::># 1,3,7-trimethylpurine-2,6-dione" "15 % (nominal)" 2 "EA030308" "15000" "positive" "HCD" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2012 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 25 0.677303054407418 0.2 2 6601 15 6601 "Caffeine" "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione #<::::># 1,3,7-trimethylpurine-2,6-dione" "30 % (nominal)" 2 "EA030309" "15000" "positive" "HCD" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2012 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 26 0.708665450067972 0.142857142857143 2 6602 15 6602 "Caffeine" "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione #<::::># 1,3,7-trimethylpurine-2,6-dione" "45 % (nominal)" 2 "EA030310" "15000" "positive" "HCD" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2012 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 27 0.680576121315443 0.117647058823529 2 6603 15 6603 "Caffeine" "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione #<::::># 1,3,7-trimethylpurine-2,6-dione" "60 % (nominal)" 2 "EA030311" "15000" "positive" "HCD" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2012 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 31 0.696535906162931 0.125 2 40587 15 40587 "Caffeine" "1,3,7-Trimethylpurine-2,6-dione" "55 (nominal)" 2 "UF408901" "15000" "positive" "HCD" 194.0804 195.0877 "[M+H]+" "LC-ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) 2017" "Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 35 0.702795148253534 0.153846153846154 2 42359 15 42359 "Caffeine" NA "10 ev" 2 "BML00696" NA "positive" NA 194.080376 195.0877 "[M+H]+" "LC-ESI-QTOF" "Agilent 1200 RRLC; Agilent 6520 QTOF" NA "Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 36 0.627225072889698 0.0909090909090909 2 42367 15 42367 "Caffeine" NA "20 ev" 2 "BML00705" NA "positive" NA 194.080376 195.0877 "[M+H]+" "LC-ESI-QTOF" "Agilent 1200 RRLC; Agilent 6520 QTOF" NA "Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)" "C8H10N4O2" 194.08037556 0.24829858586115 4.84400000289043e-05 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 37 0.704680986301775 0.1 2 45042 15 45042 "Caffeine" NA "35 (nominal)" 2 "SM866601" "35000" "positive" "HCD" 194.08038 195.0877 "[M+H]+" "LC-ESI-QFT" "Q Exactive Plus Orbitrap Thermo Scientific" "Copyright (C) 2016 UFZ/Eawag" "Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex" "C8H10N4O2" 194.08037556 0.24829858586115 248.29858586115 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 38 0.641096170126432 0.125 2 46333 15 46333 "Caffeine" "1,3,7-trimethylpurine-2,6-dione" "35 % (nominal)" 2 "UA005001" "30000" "positive" "CID" 194.0804 195.0877 "[M+H]+" "ESI-ITFT" "LTQ Orbitrap XL Thermo Scientific" "Copyright (C) Eawag, 2014" "N/A" "C8H10N4O2" 194.08037556 0.24829858586115 248.29858586115 NA 1 "massbank" 15 23 398638.59375 195.087538239222 4.46726694 18 23 24 195.08757019043 0.427238293287608 7 195.08757019043 0.427238293287608 7 7 0.42561698809495 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 67 0.627404488861637 0.4 2 37338 247 37338 "L-Histidine" "L-His #<::::># L-alpha-Amino-beta-imidazolepropionic Acid #<::::># Glyoxaline-5-alanine #<::::># (S)-2-Amino-3-(4-imidazolyl)propionic acid" "Ramp 5-60 V" 2 "PR100027" NA "positive" NA 155.06948 156.07727 "[M+H]+" "LC-ESI-QTOF" "UPLC Q-Tof Premier, Waters" NA NA "C6H9N3O2" 155.069476528 3.31548597699544 0.000517472000012731 "Amino acids" 1 "massbank" 247 302 2627554.5 156.076676546982 43.9150368 300 302 300 156.076675415039 0.64648407336059 2 156.076675415039 0.64648407336059 2 2 0.672380618767158 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 68 0.71126945347125 0.5 2 37339 247 37339 "L-Histidine" "L-His #<::::># L-alpha-Amino-beta-imidazolepropionic Acid #<::::># Glyoxaline-5-alanine #<::::># (S)-2-Amino-3-(4-imidazolyl)propionic acid" "30 V" 2 "PR100028" NA "positive" NA 155.06948 156.07727 "[M+H]+" "LC-ESI-QTOF" "UPLC Q-Tof Premier, Waters" NA NA "C6H9N3O2" 155.069476528 3.31548597699544 0.000517472000012731 "Amino acids" 1 "massbank" 247 302 2627554.5 156.076676546982 43.9150368 300 302 300 156.076675415039 0.64648407336059 2 156.076675415039 0.64648407336059 2 2 0.672380618767158 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 69 0.868467084372246 0.4 2 37625 247 37625 "L-Histidine" "L-His #<::::># L-alpha-Amino-beta-imidazolepropionic Acid #<::::># Glyoxaline-5-alanine #<::::># (S)-2-Amino-3-(4-imidazolyl)propionic acid" "Ramp 5-60 V" 2 "PR100321" NA "positive" NA 155.06948 156.07727 "[M+H]+" "LC-ESI-QTOF" "UPLC Q-Tof Premier, Waters" NA NA "C6H9N3O2" 155.069476528 3.31548597699544 0.000517472000012731 "Amino acids" 1 "massbank" 247 302 2627554.5 156.076676546982 43.9150368 300 302 300 156.076675415039 0.64648407336059 2 156.076675415039 0.64648407336059 2 2 0.672380618767158 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 118 0.726640102125439 0.25 2 37706 490 37706 "Oxypurinol" "DHPP #<::::># Alloxanthine #<::::># Oxipurinol #<::::># Oxoallopurinol #<::::># Ossipurinolo" "Ramp 5-60 V" 2 "PR100403" NA "positive" NA 152.03343 153.04122 "[M+H]+" "LC-ESI-QTOF" "UPLC Q-Tof Premier, Waters" NA NA "C5H4N4O2" 152.033425368 3.38883864114155 0.000518632000023445 "Pyrazolopyrimidines" 1 "massbank" 490 593 37041112 153.040505704485 80.361672 588 593 594 153.040512084961 1 1 153.040512084961 1 1 1 1 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 119 0.902872587543067 0.2 1 37347 499 37347 "Uracil" "2,4-Dihydroxypyrimidine #<::::># 2,4(1H,3H)-Pyrimidinedione #<::::># 2,4-Pyrimidinediol" "Ramp 5-60 V" 2 "PR100037" NA "positive" NA 112.02728 113.03508 "[M+H]+" "LC-ESI-QTOF" "UPLC Q-Tof Premier, Waters" NA NA "C4H4N2O2" 112.027277368 4.65901382109904 0.000526631999989036 "Pyrimidines" 1 "massbank" 499 604 13451539 113.034732421855 81.93093 600 604 606 113.034736633301 1 1 113.034736633301 1 1 1 1 1 1 "dataset_6.dat" "/tmp/tmpVgDapk/files/000/dataset_6.dat" 171 0.714943823713569 0.0833333333333333 1 34804 1208 34804 "FAD" "Flavin adenine dinucleotide" "35eV" 2 "KNA00249" NA "positive" NA 785.15713 348.07 NA "LC-ESI-ITFT" "LTQ Orbitrap XL, Thermo Scientfic" NA "TOSOH TSKgel ODS-100V 5um Part no. 21456" "C27H33N9O15P2" 785.157134616 NA NA "Natural Product" 1 "massbank" 1208 460 12493925 348.069833425315 63.848922 456 460 462 348.069854736328 1 1 348.069854736328 1 1 3 0.967571799659265 2 2 "dataset_5.dat" "/tmp/tmpVgDapk/files/000/dataset_5.dat" 275 0.993179318644969 0.142857142857143 1 12648 1577 12648 "Allopurinol" "1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one" "15 (nominal)" 2 "EQ333601" "35000" "positive" "HCD" 136.03851 137.0458 "[M+H]+" "LC-ESI-QFT" "Q Exactive Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C5H4N4O" 136.038510748 0.096697600587988 1.32520000306613e-05 NA 1 "massbank" 1577 903 11443519 137.045670850101 121.840812 900 903 900 137.045669555664 1 1 137.045669555664 1 1 1 1 2 2 "dataset_5.dat" "/tmp/tmpVgDapk/files/000/dataset_5.dat" 276 0.992612540102602 0.166666666666667 1 12649 1577 12649 "Allopurinol" "1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one" "30 (nominal)" 2 "EQ333602" "35000" "positive" "HCD" 136.03851 137.0458 "[M+H]+" "LC-ESI-QFT" "Q Exactive Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C5H4N4O" 136.038510748 0.096697600587988 1.32520000306613e-05 NA 1 "massbank" 1577 903 11443519 137.045670850101 121.840812 900 903 900 137.045669555664 1 1 137.045669555664 1 1 1 1 2 2 "dataset_5.dat" "/tmp/tmpVgDapk/files/000/dataset_5.dat" 277 0.98081416435913 0.125 1 12650 1577 12650 "Allopurinol" "1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one" "45 (nominal)" 2 "EQ333603" "35000" "positive" "HCD" 136.03851 137.0458 "[M+H]+" "LC-ESI-QFT" "Q Exactive Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C5H4N4O" 136.038510748 0.096697600587988 1.32520000306613e-05 NA 1 "massbank" 1577 903 11443519 137.045670850101 121.840812 900 903 900 137.045669555664 1 1 137.045669555664 1 1 1 1 2 2 "dataset_5.dat" "/tmp/tmpVgDapk/files/000/dataset_5.dat" 278 0.922683891831826 0.0833333333333333 1 12651 1577 12651 "Allopurinol" "1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one" "60 (nominal)" 2 "EQ333604" "35000" "positive" "HCD" 136.03851 137.0458 "[M+H]+" "LC-ESI-QFT" "Q Exactive Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C5H4N4O" 136.038510748 0.096697600587988 1.32520000306613e-05 NA 1 "massbank" 1577 903 11443519 137.045670850101 121.840812 900 903 900 137.045669555664 1 1 137.045669555664 1 1 1 1 2 2 "dataset_5.dat" "/tmp/tmpVgDapk/files/000/dataset_5.dat" 279 0.802971840675363 0.0588235294117647 1 12652 1577 12652 "Allopurinol" "1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one" "75 (nominal)" 2 "EQ333605" "35000" "positive" "HCD" 136.03851 137.0458 "[M+H]+" "LC-ESI-QFT" "Q Exactive Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C5H4N4O" 136.038510748 0.096697600587988 1.32520000306613e-05 NA 1 "massbank" 1577 903 11443519 137.045670850101 121.840812 900 903 900 137.045669555664 1 1 137.045669555664 1 1 1 1 2 2 "dataset_5.dat" "/tmp/tmpVgDapk/files/000/dataset_5.dat" 280 0.66378502218352 0.0454545454545455 1 12653 1577 12653 "Allopurinol" "1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one" "90 (nominal)" 2 "EQ333606" "35000" "positive" "HCD" 136.03851 137.0458 "[M+H]+" "LC-ESI-QFT" "Q Exactive Orbitrap Thermo Scientific" "Copyright (C) 2015 Eawag, Duebendorf, Switzerland" "XBridge C18 3.5um, 2.1x50mm, Waters" "C5H4N4O" 136.038510748 0.096697600587988 1.32520000306613e-05 NA 1 "massbank" 1577 903 11443519 137.045670850101 121.840812 900 903 900 137.045669555664 1 1 137.045669555664 1 1 1 1 2 2 "dataset_5.dat" "/tmp/tmpVgDapk/files/000/dataset_5.dat"