Mercurial > repos > eslerm > vkmz
diff test-data/d3-test-data.tsv @ 6:35b984684450 draft
planemo upload for repository https://github.com/HegemanLab/VKMZ commit 5ef8d2b36eb35ff5aad5d5e9b78c38405fc95c1a
| author | eslerm |
|---|---|
| date | Tue, 10 Jul 2018 17:58:35 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/d3-test-data.tsv Tue Jul 10 17:58:35 2018 -0400 @@ -0,0 +1,254 @@ +sample_id polarity mz rt intensity predictions delta hc oc nc size color +acquired_cold_1 negative 151.027252644 478.986287339 2479927.686 [['151.026943', 'C7H5NO3', -0.00030964440799152726, {'H': '5', 'C': '7', 'O': '3', 'N': 1}]] -0.000309644407992 0.714285714286 0.428571428571 0.142857142857 4.92121160707 0.519427832004 +acquired_cold_1 negative 151.027252644 478.986287339 2848595.64 [['151.026943', 'C7H5NO3', -0.00030964440799152726, {'H': '5', 'C': '7', 'O': '3', 'N': 1}]] -0.000309644407992 0.714285714286 0.428571428571 0.142857142857 5.6528027033 0.519427832004 +acquired_cold_1 negative 151.027252644 478.986287339 2848595.64 [['151.026943', 'C7H5NO3', -0.00030964440799152726, {'H': '5', 'C': '7', 'O': '3', 'N': 1}]] -0.000309644407992 0.714285714286 0.428571428571 0.142857142857 5.6528027033 0.519427832004 +acquired_cold_1 negative 151.027252644 478.986287339 1.540666893 [['151.026943', 'C7H5NO3', -0.00030964440799152726, {'H': '5', 'C': '7', 'O': '3', 'N': 1}]] -0.000309644407992 0.714285714286 0.428571428571 0.142857142857 3.05732616288E-06 0.519427832004 +acquired_cold_1 negative 151.027252644 478.986287339 1.540666893 [['151.026943', 'C7H5NO3', -0.00030964440799152726, {'H': '5', 'C': '7', 'O': '3', 'N': 1}]] -0.000309644407992 0.714285714286 0.428571428571 0.142857142857 3.05732616288E-06 0.519427832004 +acquired_cold_1 negative 153.043243309 295.704858962 32656331.08 [['153.0425931', 'C7H7NO3', -0.0006502092489881761, {'H': '7', 'C': '7', 'O': '3', 'N': 1}]] -0.000650209248988 1 0.428571428571 0.142857142857 64.8037910389 0.320671672371 +acquired_cold_1 negative 153.043243309 295.704858962 32179243.79 [['153.0425931', 'C7H7NO3', -0.0006502092489881761, {'H': '7', 'C': '7', 'O': '3', 'N': 1}]] -0.000650209248988 1 0.428571428571 0.142857142857 63.8570507277 0.320671672371 +acquired_cold_1 negative 153.043243309 295.704858962 32179243.79 [['153.0425931', 'C7H7NO3', -0.0006502092489881761, {'H': '7', 'C': '7', 'O': '3', 'N': 1}]] -0.000650209248988 1 0.428571428571 0.142857142857 63.8570507277 0.320671672371 +acquired_cold_1 negative 153.043243309 295.704858962 0.846444012 [['153.0425931', 'C7H7NO3', -0.0006502092489881761, {'H': '7', 'C': '7', 'O': '3', 'N': 1}]] -0.000650209248988 1 0.428571428571 0.142857142857 1.6796982106E-06 0.320671672371 +acquired_cold_1 negative 153.043243309 295.704858962 0.846444012 [['153.0425931', 'C7H7NO3', -0.0006502092489881761, {'H': '7', 'C': '7', 'O': '3', 'N': 1}]] -0.000650209248988 1 0.428571428571 0.142857142857 1.6796982106E-06 0.320671672371 +acquired_cold_1 negative 154.040185969 311.833276359 39656341.43 [['154.0394954', 'C4H11O4P', -0.0006905693499845711, {'H': '11', 'C': '4', 'O': '4', 'N': 0}]] -0.000690569349985 2.75 1 0 78.6947332541 0.338161836712 +acquired_cold_1 negative 154.040185969 311.833276359 39063903.98 [['154.0394954', 'C4H11O4P', -0.0006905693499845711, {'H': '11', 'C': '4', 'O': '4', 'N': 0}]] -0.000690569349985 2.75 1 0 77.5190900803 0.338161836712 +acquired_cold_1 negative 154.040185969 311.833276359 39063903.98 [['154.0394954', 'C4H11O4P', -0.0006905693499845711, {'H': '11', 'C': '4', 'O': '4', 'N': 0}]] -0.000690569349985 2.75 1 0 77.5190900803 0.338161836712 +acquired_cold_1 negative 154.040185969 311.833276359 0.851262333 [['154.0394954', 'C4H11O4P', -0.0006905693499845711, {'H': '11', 'C': '4', 'O': '4', 'N': 0}]] -0.000690569349985 2.75 1 0 1.68925977054E-06 0.338161836712 +acquired_cold_1 negative 154.040185969 311.833276359 0.851262333 [['154.0394954', 'C4H11O4P', -0.0006905693499845711, {'H': '11', 'C': '4', 'O': '4', 'N': 0}]] -0.000690569349985 2.75 1 0 1.68925977054E-06 0.338161836712 +acquired_cold_1 negative 162.089577556 152.040443946 2318451.736 [['162.0892089', 'C7H14O4', -0.00036865556100451613, {'H': '14', 'C': '7', 'O': '4', 'N': 0}]] -0.000368655561005 2 0.571428571429 0 4.60077592506 0.164877451116 +acquired_cold_1 negative 162.089577556 152.040443946 2171383.76 [['162.0892089', 'C7H14O4', -0.00036865556100451613, {'H': '14', 'C': '7', 'O': '4', 'N': 0}]] -0.000368655561005 2 0.571428571429 0 4.30893167709 0.164877451116 +acquired_cold_1 negative 162.089577556 152.040443946 2171383.76 [['162.0892089', 'C7H14O4', -0.00036865556100451613, {'H': '14', 'C': '7', 'O': '4', 'N': 0}]] -0.000368655561005 2 0.571428571429 0 4.30893167709 0.164877451116 +acquired_cold_1 negative 162.089577556 152.040443946 0.555726325 [['162.0892089', 'C7H14O4', -0.00036865556100451613, {'H': '14', 'C': '7', 'O': '4', 'N': 0}]] -0.000368655561005 2 0.571428571429 0 1.10279297916E-06 0.164877451116 +acquired_cold_1 negative 162.089577556 152.040443946 0.555726325 [['162.0892089', 'C7H14O4', -0.00036865556100451613, {'H': '14', 'C': '7', 'O': '4', 'N': 0}]] -0.000368655561005 2 0.571428571429 0 1.10279297916E-06 0.164877451116 +acquired_cold_1 negative 187.083592016 480.379795321 1120363.921 [['187.0844579', 'C8H13NO4', 0.0008658838970063698, {'H': '13', 'C': '8', 'O': '4', 'N': 1}]] 0.000865883897006 1.625 0.5 0.125 2.22326963939 0.520938995997 +acquired_cold_1 negative 187.083592016 480.379795321 1423853.099 [['187.0844579', 'C8H13NO4', 0.0008658838970063698, {'H': '13', 'C': '8', 'O': '4', 'N': 1}]] 0.000865883897006 1.625 0.5 0.125 2.82551883957 0.520938995997 +acquired_cold_1 negative 187.083592016 480.379795321 1423853.099 [['187.0844579', 'C8H13NO4', 0.0008658838970063698, {'H': '13', 'C': '8', 'O': '4', 'N': 1}]] 0.000865883897006 1.625 0.5 0.125 2.82551883957 0.520938995997 +acquired_cold_1 negative 187.083592016 480.379795321 1.506978765 [['187.0844579', 'C8H13NO4', 0.0008658838970063698, {'H': '13', 'C': '8', 'O': '4', 'N': 1}]] 0.000865883897006 1.625 0.5 0.125 2.9904748561E-06 0.520938995997 +acquired_cold_1 negative 187.083592016 480.379795321 1.506978765 [['187.0844579', 'C8H13NO4', 0.0008658838970063698, {'H': '13', 'C': '8', 'O': '4', 'N': 1}]] 0.000865883897006 1.625 0.5 0.125 2.9904748561E-06 0.520938995997 +acquired_cold_1 negative 189.078126744 439.409526095 10893582.97 [['189.0789786', 'C11H11NO2', 0.0008518564590076494, {'H': '11', 'C': '11', 'O': '2', 'N': 1}]] 0.000851856459008 1 0.181818181818 0.0909090909091 21.6174154017 0.476509544292 +acquired_cold_1 negative 189.078126744 439.409526095 13174216.29 [['189.0789786', 'C11H11NO2', 0.0008518564590076494, {'H': '11', 'C': '11', 'O': '2', 'N': 1}]] 0.000851856459008 1 0.181818181818 0.0909090909091 26.1431438047 0.476509544292 +acquired_cold_1 negative 189.078126744 439.409526095 13174216.29 [['189.0789786', 'C11H11NO2', 0.0008518564590076494, {'H': '11', 'C': '11', 'O': '2', 'N': 1}]] 0.000851856459008 1 0.181818181818 0.0909090909091 26.1431438047 0.476509544292 +acquired_cold_1 negative 189.078126744 439.409526095 1.662143651 [['189.0789786', 'C11H11NO2', 0.0008518564590076494, {'H': '11', 'C': '11', 'O': '2', 'N': 1}]] 0.000851856459008 1 0.181818181818 0.0909090909091 3.29838675301E-06 0.476509544292 +acquired_cold_1 negative 189.078126744 439.409526095 1.662143651 [['189.0789786', 'C11H11NO2', 0.0008518564590076494, {'H': '11', 'C': '11', 'O': '2', 'N': 1}]] 0.000851856459008 1 0.181818181818 0.0909090909091 3.29838675301E-06 0.476509544292 +acquired_cold_1 negative 193.057748469 513.214176912 1897826.444 [['193.0586371', 'C6H11NO6', 0.0008886309830131722, {'H': '11', 'C': '6', 'O': '6', 'N': 1}]] 0.000888630983013 1.83333333333 1 0.166666666667 3.76607978416 0.556545634633 +acquired_cold_1 negative 193.057748469 513.214176912 2207900.333 [['193.0586371', 'C6H11NO6', 0.0008886309830131722, {'H': '11', 'C': '6', 'O': '6', 'N': 1}]] 0.000888630983013 1.83333333333 1 0.166666666667 4.3813957993 0.556545634633 +acquired_cold_1 negative 193.057748469 513.214176912 2207900.333 [['193.0586371', 'C6H11NO6', 0.0008886309830131722, {'H': '11', 'C': '6', 'O': '6', 'N': 1}]] 0.000888630983013 1.83333333333 1 0.166666666667 4.3813957993 0.556545634633 +acquired_cold_1 negative 193.057748469 513.214176912 0.753127374 [['193.0586371', 'C6H11NO6', 0.0008886309830131722, {'H': '11', 'C': '6', 'O': '6', 'N': 1}]] 0.000888630983013 1.83333333333 1 0.166666666667 1.49451905209E-06 0.556545634633 +acquired_cold_1 negative 193.057748469 513.214176912 0.753127374 [['193.0586371', 'C6H11NO6', 0.0008886309830131722, {'H': '11', 'C': '6', 'O': '6', 'N': 1}]] 0.000888630983013 1.83333333333 1 0.166666666667 1.49451905209E-06 0.556545634633 +acquired_cold_1 negative 194.058394907 745.96277729 471019.4078 [['194.0579088', 'C10H10O4', -0.00048610695597517406, {'H': '10', 'C': '10', 'O': '4', 'N': 0}]] -0.000486106955975 1 0.4 0 0.934699100262 0.808945555241 +acquired_cold_1 negative 194.058394907 745.96277729 1019637.56 [['194.0579088', 'C10H10O4', -0.00048610695597517406, {'H': '10', 'C': '10', 'O': '4', 'N': 0}]] -0.000486106955975 1 0.4 0 2.02338649776 0.808945555241 +acquired_cold_1 negative 194.058394907 745.96277729 1019637.56 [['194.0579088', 'C10H10O4', -0.00048610695597517406, {'H': '10', 'C': '10', 'O': '4', 'N': 0}]] -0.000486106955975 1 0.4 0 2.02338649776 0.808945555241 +acquired_cold_1 negative 194.058394907 745.96277729 0.699989397 [['194.0579088', 'C10H10O4', -0.00048610695597517406, {'H': '10', 'C': '10', 'O': '4', 'N': 0}]] -0.000486106955975 1 0.4 0 1.38907112687E-06 0.808945555241 +acquired_cold_1 negative 194.058394907 745.96277729 0.699989397 [['194.0579088', 'C10H10O4', -0.00048610695597517406, {'H': '10', 'C': '10', 'O': '4', 'N': 0}]] -0.000486106955975 1 0.4 0 1.38907112687E-06 0.808945555241 +acquired_cold_1 negative 202.094547934 404.380901513 180743.2777 [['202.0953569', 'C8H14N2O4', 0.0008089656210188423, {'H': '14', 'C': '8', 'O': '4', 'N': '2'}]] 0.000808965621019 1.75 0.5 0.25 0.358670102011 0.438523399374 +acquired_cold_1 negative 202.094547934 404.380901513 505994.9895 [['202.0953569', 'C8H14N2O4', 0.0008089656210188423, {'H': '14', 'C': '8', 'O': '4', 'N': '2'}]] 0.000808965621019 1.75 0.5 0.25 1.00410525255 0.438523399374 +acquired_cold_1 negative 202.094547934 404.380901513 505994.9895 [['202.0953569', 'C8H14N2O4', 0.0008089656210188423, {'H': '14', 'C': '8', 'O': '4', 'N': '2'}]] 0.000808965621019 1.75 0.5 0.25 1.00410525255 0.438523399374 +acquired_cold_1 negative 202.094547934 404.380901513 1.602786796 [['202.0953569', 'C8H14N2O4', 0.0008089656210188423, {'H': '14', 'C': '8', 'O': '4', 'N': '2'}]] 0.000808965621019 1.75 0.5 0.25 3.18059797818E-06 0.438523399374 +acquired_cold_1 negative 202.094547934 404.380901513 1.602786796 [['202.0953569', 'C8H14N2O4', 0.0008089656210188423, {'H': '14', 'C': '8', 'O': '4', 'N': '2'}]] 0.000808965621019 1.75 0.5 0.25 3.18059797818E-06 0.438523399374 +acquired_cold_1 negative 204.110235813 922.142129909 263016.508 [['204.111007', 'C8H16N2O4', 0.000771186995024209, {'H': '16', 'C': '8', 'O': '4', 'N': '2'}]] 0.000771186995024 2 0.5 0.25 0.52193453032 1 +acquired_cold_1 negative 204.110235813 922.142129909 480166.0209 [['204.111007', 'C8H16N2O4', 0.000771186995024209, {'H': '16', 'C': '8', 'O': '4', 'N': '2'}]] 0.000771186995024 2 0.5 0.25 0.952849798287 1 +acquired_cold_1 negative 204.110235813 922.142129909 480166.0209 [['204.111007', 'C8H16N2O4', 0.000771186995024209, {'H': '16', 'C': '8', 'O': '4', 'N': '2'}]] 0.000771186995024 2 0.5 0.25 0.952849798287 1 +acquired_cold_1 negative 204.110235813 922.142129909 0.691017 [['204.111007', 'C8H16N2O4', 0.000771186995024209, {'H': '16', 'C': '8', 'O': '4', 'N': '2'}]] 0.000771186995024 2 0.5 0.25 1.3712661463E-06 1 +acquired_cold_1 negative 204.110235813 922.142129909 0.691017 [['204.111007', 'C8H16N2O4', 0.000771186995024209, {'H': '16', 'C': '8', 'O': '4', 'N': '2'}]] 0.000771186995024 2 0.5 0.25 1.3712661463E-06 1 +acquired_cold_1 negative 211.083450871 556.414916611 12250723.87 [['211.0844579', 'C10H13NO4', 0.0010070289640111696, {'H': '13', 'C': '10', 'O': '4', 'N': 1}]] 0.00100702896401 1.3 0.4 0.1 24.310549394 0.603393878844 +acquired_cold_1 negative 211.083450871 556.414916611 13390924.45 [['211.0844579', 'C10H13NO4', 0.0010070289640111696, {'H': '13', 'C': '10', 'O': '4', 'N': 1}]] 0.00100702896401 1.3 0.4 0.1 26.5731832443 0.603393878844 +acquired_cold_1 negative 211.083450871 556.414916611 13390924.45 [['211.0844579', 'C10H13NO4', 0.0010070289640111696, {'H': '13', 'C': '10', 'O': '4', 'N': 1}]] 0.00100702896401 1.3 0.4 0.1 26.5731832443 0.603393878844 +acquired_cold_1 negative 211.083450871 556.414916611 0.850084967 [['211.0844579', 'C10H13NO4', 0.0010070289640111696, {'H': '13', 'C': '10', 'O': '4', 'N': 1}]] 0.00100702896401 1.3 0.4 0.1 1.68692338499E-06 0.603393878844 +acquired_cold_1 negative 211.083450871 556.414916611 0.850084967 [['211.0844579', 'C10H13NO4', 0.0010070289640111696, {'H': '13', 'C': '10', 'O': '4', 'N': 1}]] 0.00100702896401 1.3 0.4 0.1 1.68692338499E-06 0.603393878844 +acquired_cold_1 negative 219.052458208 452.870979892 459981595.8 [['219.0531578', 'C11H9NO4', 0.0006995918140262347, {'H': '9', 'C': '11', 'O': '4', 'N': 1}]] 0.000699591814026 0.818181818182 0.363636363636 0.0909090909091 912.795474266 0.491107569216 +acquired_cold_1 negative 219.052458208 452.870979892 524725631.1 [['219.0531578', 'C11H9NO4', 0.0006995918140262347, {'H': '9', 'C': '11', 'O': '4', 'N': 1}]] 0.000699591814026 0.818181818182 0.363636363636 0.0909090909091 1041.27466332 0.491107569216 +acquired_cold_1 negative 219.052458208 452.870979892 524725631.1 [['219.0531578', 'C11H9NO4', 0.0006995918140262347, {'H': '9', 'C': '11', 'O': '4', 'N': 1}]] 0.000699591814026 0.818181818182 0.363636363636 0.0909090909091 1041.27466332 0.491107569216 +acquired_cold_1 negative 219.052458208 452.870979892 1.023617082 [['219.0531578', 'C11H9NO4', 0.0006995918140262347, {'H': '9', 'C': '11', 'O': '4', 'N': 1}]] 0.000699591814026 0.818181818182 0.363636363636 0.0909090909091 2.03128353039E-06 0.491107569216 +acquired_cold_1 negative 219.052458208 452.870979892 1.023617082 [['219.0531578', 'C11H9NO4', 0.0006995918140262347, {'H': '9', 'C': '11', 'O': '4', 'N': 1}]] 0.000699591814026 0.818181818182 0.363636363636 0.0909090909091 2.03128353039E-06 0.491107569216 +acquired_cold_1 negative 230.093410186 75.4572130113 1531326.87 [['230.0942943', 'C14H14O3', 0.0008841138660216075, {'H': '14', 'C': '14', 'O': '3', 'N': 0}]] 0.000884113866022 1 0.214285714286 0 3.03879165889 0.0818281808887 +acquired_cold_1 negative 230.093410186 75.4572130113 1575200.489 [['230.0942943', 'C14H14O3', 0.0008841138660216075, {'H': '14', 'C': '14', 'O': '3', 'N': 0}]] 0.000884113866022 1 0.214285714286 0 3.12585523106 0.0818281808887 +acquired_cold_1 negative 230.093410186 75.4572130113 1575200.489 [['230.0942943', 'C14H14O3', 0.0008841138660216075, {'H': '14', 'C': '14', 'O': '3', 'N': 0}]] 0.000884113866022 1 0.214285714286 0 3.12585523106 0.0818281808887 +acquired_cold_1 negative 230.093410186 75.4572130113 1.095347879 [['230.0942943', 'C14H14O3', 0.0008841138660216075, {'H': '14', 'C': '14', 'O': '3', 'N': 0}]] 0.000884113866022 1 0.214285714286 0 2.17362737081E-06 0.0818281808887 +acquired_cold_1 negative 230.093410186 75.4572130113 1.095347879 [['230.0942943', 'C14H14O3', 0.0008841138660216075, {'H': '14', 'C': '14', 'O': '3', 'N': 0}]] 0.000884113866022 1 0.214285714286 0 2.17362737081E-06 0.0818281808887 +acquired_cold_1 negative 235.047160668 530.800481028 20389365.21 [['235.0480724', 'C11H9NO5', 0.0009117316849938106, {'H': '9', 'C': '11', 'O': '5', 'N': 1}]] 0.000911731684994 0.818181818182 0.454545454545 0.0909090909091 40.4610107378 0.575616777297 +acquired_cold_1 negative 235.047160668 530.800481028 23146725.02 [['235.0480724', 'C11H9NO5', 0.0009117316849938106, {'H': '9', 'C': '11', 'O': '5', 'N': 1}]] 0.000911731684994 0.818181818182 0.454545454545 0.0909090909091 45.9327634741 0.575616777297 +acquired_cold_1 negative 235.047160668 530.800481028 23146725.02 [['235.0480724', 'C11H9NO5', 0.0009117316849938106, {'H': '9', 'C': '11', 'O': '5', 'N': 1}]] 0.000911731684994 0.818181818182 0.454545454545 0.0909090909091 45.9327634741 0.575616777297 +acquired_cold_1 negative 235.047160668 530.800481028 0.792378576 [['235.0480724', 'C11H9NO5', 0.0009117316849938106, {'H': '9', 'C': '11', 'O': '5', 'N': 1}]] 0.000911731684994 0.818181818182 0.454545454545 0.0909090909091 1.57240981962E-06 0.575616777297 +acquired_cold_1 negative 235.047160668 530.800481028 0.792378576 [['235.0480724', 'C11H9NO5', 0.0009117316849938106, {'H': '9', 'C': '11', 'O': '5', 'N': 1}]] 0.000911731684994 0.818181818182 0.454545454545 0.0909090909091 1.57240981962E-06 0.575616777297 +acquired_cold_1 negative 235.104605035 63.240476447 18551.22758 [['235.1055873', 'C9H17NO6', 0.0009822648900126296, {'H': '17', 'C': '9', 'O': '6', 'N': 1}]] 0.000982264890013 1.88888888889 0.666666666667 0.111111111111 0.0368133784737 0.0685799665755 +acquired_cold_1 negative 235.104605035 63.240476447 28013.10591 [['235.1055873', 'C9H17NO6', 0.0009822648900126296, {'H': '17', 'C': '9', 'O': '6', 'N': 1}]] 0.000982264890013 1.88888888889 0.666666666667 0.111111111111 0.0555896943014 0.0685799665755 +acquired_cold_1 negative 235.104605035 63.240476447 28013.10591 [['235.1055873', 'C9H17NO6', 0.0009822648900126296, {'H': '17', 'C': '9', 'O': '6', 'N': 1}]] 0.000982264890013 1.88888888889 0.666666666667 0.111111111111 0.0555896943014 0.0685799665755 +acquired_cold_1 negative 235.104605035 63.240476447 2.041362736 [['235.1055873', 'C9H17NO6', 0.0009822648900126296, {'H': '17', 'C': '9', 'O': '6', 'N': 1}]] 0.000982264890013 1.88888888889 0.666666666667 0.111111111111 4.050915697E-06 0.0685799665755 +acquired_cold_1 negative 235.104605035 63.240476447 2.041362736 [['235.1055873', 'C9H17NO6', 0.0009822648900126296, {'H': '17', 'C': '9', 'O': '6', 'N': 1}]] 0.000982264890013 1.88888888889 0.666666666667 0.111111111111 4.050915697E-06 0.0685799665755 +acquired_cold_1 negative 259.11587471 766.684498265 5283199.134 [['259.1168207', 'C10H17N3O5', 0.0009459897630108571, {'H': '17', 'C': '10', 'O': '5', 'N': '3'}]] 0.000945989763011 1.7 0.5 0.3 10.4840721959 0.831416842804 +acquired_cold_1 negative 259.11587471 766.684498265 7857504.591 [['259.1168207', 'C10H17N3O5', 0.0009459897630108571, {'H': '17', 'C': '10', 'O': '5', 'N': '3'}]] 0.000945989763011 1.7 0.5 0.3 15.5925686923 0.831416842804 +acquired_cold_1 negative 259.11587471 766.684498265 7857504.591 [['259.1168207', 'C10H17N3O5', 0.0009459897630108571, {'H': '17', 'C': '10', 'O': '5', 'N': '3'}]] 0.000945989763011 1.7 0.5 0.3 15.5925686923 0.831416842804 +acquired_cold_1 negative 259.11587471 766.684498265 0.63212114 [['259.1168207', 'C10H17N3O5', 0.0009459897630108571, {'H': '17', 'C': '10', 'O': '5', 'N': '3'}]] 0.000945989763011 1.7 0.5 0.3 1.25439217797E-06 0.831416842804 +acquired_cold_1 negative 259.11587471 766.684498265 0.63212114 [['259.1168207', 'C10H17N3O5', 0.0009459897630108571, {'H': '17', 'C': '10', 'O': '5', 'N': '3'}]] 0.000945989763011 1.7 0.5 0.3 1.25439217797E-06 0.831416842804 +acquired_cold_1 negative 266.073586235 464.47406321 126193.5913 [['266.072513', 'C12H14N2O3S', -0.0010732350889952613, {'H': '14', 'C': '12', 'O': '3', 'N': '2'}]] -0.001073235089 1.16666666667 0.25 0.166666666667 0.250420756117 0.503690318602 +acquired_cold_1 negative 266.073586235 464.47406321 117872.2969 [['266.072513', 'C12H14N2O3S', -0.0010732350889952613, {'H': '14', 'C': '12', 'O': '3', 'N': '2'}]] -0.001073235089 1.16666666667 0.25 0.166666666667 0.233907834866 0.503690318602 +acquired_cold_1 negative 266.073586235 464.47406321 117872.2969 [['266.072513', 'C12H14N2O3S', -0.0010732350889952613, {'H': '14', 'C': '12', 'O': '3', 'N': '2'}]] -0.001073235089 1.16666666667 0.25 0.166666666667 0.233907834866 0.503690318602 +acquired_cold_1 negative 266.073586235 464.47406321 0.62224979 [['266.072513', 'C12H14N2O3S', -0.0010732350889952613, {'H': '14', 'C': '12', 'O': '3', 'N': '2'}]] -0.001073235089 1.16666666667 0.25 0.166666666667 1.23480329944E-06 0.503690318602 +acquired_cold_1 negative 266.073586235 464.47406321 0.62224979 [['266.072513', 'C12H14N2O3S', -0.0010732350889952613, {'H': '14', 'C': '12', 'O': '3', 'N': '2'}]] -0.001073235089 1.16666666667 0.25 0.166666666667 1.23480329944E-06 0.503690318602 +acquired_cold_1 negative 266.117786327 361.247668059 222595.1918 [['266.1175552', 'C17H16NO2', -0.00023112667497571238, {'H': '16', 'C': '17', 'O': '2', 'N': 1}], ['266.1167611', 'C15H14N4O', -0.0010252266749830596]] -0.000231126674976 0.941176470588 0.117647058824 0.0588235294118 0.441721767835 0.391748361063 +acquired_cold_1 negative 266.117786327 361.247668059 1171792.729 [['266.1175552', 'C17H16NO2', -0.00023112667497571238, {'H': '16', 'C': '17', 'O': '2', 'N': 1}], ['266.1167611', 'C15H14N4O', -0.0010252266749830596]] -0.000231126674976 0.941176470588 0.117647058824 0.0588235294118 2.32532585994 0.391748361063 +acquired_cold_1 negative 266.117786327 361.247668059 1171792.729 [['266.1175552', 'C17H16NO2', -0.00023112667497571238, {'H': '16', 'C': '17', 'O': '2', 'N': 1}], ['266.1167611', 'C15H14N4O', -0.0010252266749830596]] -0.000231126674976 0.941176470588 0.117647058824 0.0588235294118 2.32532585994 0.391748361063 +acquired_cold_1 negative 266.117786327 361.247668059 0.256865407 [['266.1175552', 'C17H16NO2', -0.00023112667497571238, {'H': '16', 'C': '17', 'O': '2', 'N': 1}], ['266.1167611', 'C15H14N4O', -0.0010252266749830596]] -0.000231126674976 0.941176470588 0.117647058824 0.0588235294118 5.09728178575E-07 0.391748361063 +acquired_cold_1 negative 266.117786327 361.247668059 0.256865407 [['266.1175552', 'C17H16NO2', -0.00023112667497571238, {'H': '16', 'C': '17', 'O': '2', 'N': 1}], ['266.1167611', 'C15H14N4O', -0.0010252266749830596]] -0.000231126674976 0.941176470588 0.117647058824 0.0588235294118 5.09728178575E-07 0.391748361063 +acquired_cold_1 negative 270.113722076 344.97883301 5866930.661 [['270.1135056', 'C13H19ClN2O2', -0.00021647569400329303, {'H': '19', 'C': '13', 'O': '2', 'N': '2'}]] -0.000216475694003 1.46153846154 0.153846153846 0.153846153846 11.6424391847 0.374105923394 +acquired_cold_1 negative 270.113722076 344.97883301 5617220.614 [['270.1135056', 'C13H19ClN2O2', -0.00021647569400329303, {'H': '19', 'C': '13', 'O': '2', 'N': '2'}]] -0.000216475694003 1.46153846154 0.153846153846 0.153846153846 11.1469102269 0.374105923394 +acquired_cold_1 negative 270.113722076 344.97883301 5617220.614 [['270.1135056', 'C13H19ClN2O2', -0.00021647569400329303, {'H': '19', 'C': '13', 'O': '2', 'N': '2'}]] -0.000216475694003 1.46153846154 0.153846153846 0.153846153846 11.1469102269 0.374105923394 +acquired_cold_1 negative 270.113722076 344.97883301 1.516352638 [['270.1135056', 'C13H19ClN2O2', -0.00021647569400329303, {'H': '19', 'C': '13', 'O': '2', 'N': '2'}]] -0.000216475694003 1.46153846154 0.153846153846 0.153846153846 3.00907653262E-06 0.374105923394 +acquired_cold_1 negative 270.113722076 344.97883301 1.516352638 [['270.1135056', 'C13H19ClN2O2', -0.00021647569400329303, {'H': '19', 'C': '13', 'O': '2', 'N': '2'}]] -0.000216475694003 1.46153846154 0.153846153846 0.153846153846 3.00907653262E-06 0.374105923394 +acquired_cold_1 negative 276.073473663 531.081953388 2718674.095 [['276.0721768', 'C11H11F3N2O3', -0.0012968625699727454, {'H': '11', 'C': '11', 'O': '3', 'N': '2'}]] -0.00129686256997 1 0.272727272727 0.181818181818 5.39498413106 0.575922014798 +acquired_cold_1 negative 276.073473663 531.081953388 2927093.456 [['276.0721768', 'C11H11F3N2O3', -0.0012968625699727454, {'H': '11', 'C': '11', 'O': '3', 'N': '2'}]] -0.00129686256997 1 0.272727272727 0.181818181818 5.80857513385 0.575922014798 +acquired_cold_1 negative 276.073473663 531.081953388 2927093.456 [['276.0721768', 'C11H11F3N2O3', -0.0012968625699727454, {'H': '11', 'C': '11', 'O': '3', 'N': '2'}]] -0.00129686256997 1 0.272727272727 0.181818181818 5.80857513385 0.575922014798 +acquired_cold_1 negative 276.073473663 531.081953388 0.748599802 [['276.0721768', 'C11H11F3N2O3', -0.0012968625699727454, {'H': '11', 'C': '11', 'O': '3', 'N': '2'}]] -0.00129686256997 1 0.272727272727 0.181818181818 1.48553445951E-06 0.575922014798 +acquired_cold_1 negative 276.073473663 531.081953388 0.748599802 [['276.0721768', 'C11H11F3N2O3', -0.0012968625699727454, {'H': '11', 'C': '11', 'O': '3', 'N': '2'}]] -0.00129686256997 1 0.272727272727 0.181818181818 1.48553445951E-06 0.575922014798 +acquired_cold_1 negative 278.108713375 768.482729939 2236107.686 [['278.1095504', 'C22H14', 0.0008370253290195251, {'H': '14', 'C': '22', 'O': 0, 'N': 0}], ['278.1073576', 'C16H19ClO2', -0.0013557746709693674]] 0.00083702532902 0.636363636364 0 0 4.4373709609 0.833366901927 +acquired_cold_1 negative 278.108713375 768.482729939 2450331.896 [['278.1095504', 'C22H14', 0.0008370253290195251, {'H': '14', 'C': '22', 'O': 0, 'N': 0}], ['278.1073576', 'C16H19ClO2', -0.0013557746709693674]] 0.00083702532902 0.636363636364 0 0 4.86248120695 0.833366901927 +acquired_cold_1 negative 278.108713375 768.482729939 2450331.896 [['278.1095504', 'C22H14', 0.0008370253290195251, {'H': '14', 'C': '22', 'O': 0, 'N': 0}], ['278.1073576', 'C16H19ClO2', -0.0013557746709693674]] 0.00083702532902 0.636363636364 0 0 4.86248120695 0.833366901927 +acquired_cold_1 negative 278.108713375 768.482729939 0.993384303 [['278.1095504', 'C22H14', 0.0008370253290195251, {'H': '14', 'C': '22', 'O': 0, 'N': 0}], ['278.1073576', 'C16H19ClO2', -0.0013557746709693674]] 0.00083702532902 0.636363636364 0 0 1.97128907823E-06 0.833366901927 +acquired_cold_1 negative 278.108713375 768.482729939 0.993384303 [['278.1095504', 'C22H14', 0.0008370253290195251, {'H': '14', 'C': '22', 'O': 0, 'N': 0}], ['278.1073576', 'C16H19ClO2', -0.0013557746709693674]] 0.00083702532902 0.636363636364 0 0 1.97128907823E-06 0.833366901927 +acquired_cold_1 negative 285.10456312 548.790566947 4510083.898 [['285.1034788', 'C13H19NO4S', -0.0010843199110013302, {'H': '19', 'C': '13', 'O': '4', 'N': 1}]] -0.001084319911 1.46153846154 0.307692307692 0.0769230769231 8.94988888304 0.595125793679 +acquired_cold_1 negative 285.10456312 548.790566947 5300144.38 [['285.1034788', 'C13H19NO4S', -0.0010843199110013302, {'H': '19', 'C': '13', 'O': '4', 'N': 1}]] -0.001084319911 1.46153846154 0.307692307692 0.0769230769231 10.5176986366 0.595125793679 +acquired_cold_1 negative 285.10456312 548.790566947 5300144.38 [['285.1034788', 'C13H19NO4S', -0.0010843199110013302, {'H': '19', 'C': '13', 'O': '4', 'N': 1}]] -0.001084319911 1.46153846154 0.307692307692 0.0769230769231 10.5176986366 0.595125793679 +acquired_cold_1 negative 285.10456312 548.790566947 0.718598513 [['285.1034788', 'C13H19NO4S', -0.0010843199110013302, {'H': '19', 'C': '13', 'O': '4', 'N': 1}]] -0.001084319911 1.46153846154 0.307692307692 0.0769230769231 1.42599938013E-06 0.595125793679 +acquired_cold_1 negative 285.10456312 548.790566947 0.718598513 [['285.1034788', 'C13H19NO4S', -0.0010843199110013302, {'H': '19', 'C': '13', 'O': '4', 'N': 1}]] -0.001084319911 1.46153846154 0.307692307692 0.0769230769231 1.42599938013E-06 0.595125793679 +acquired_cold_1 negative 294.090390927 793.176371384 457818.4418 [['294.0892089', 'C18H14O4', -0.0011820274399951813, {'H': '14', 'C': '18', 'O': '4', 'N': 0}]] -0.00118202744 0.777777777778 0.222222222222 0 0.908502873868 0.860145465279 +acquired_cold_1 negative 294.090390927 793.176371384 615267.1506 [['294.0892089', 'C18H14O4', -0.0011820274399951813, {'H': '14', 'C': '18', 'O': '4', 'N': 0}]] -0.00118202744 0.777777777778 0.222222222222 0 1.22094682844 0.860145465279 +acquired_cold_1 negative 294.090390927 793.176371384 615267.1506 [['294.0892089', 'C18H14O4', -0.0011820274399951813, {'H': '14', 'C': '18', 'O': '4', 'N': 0}]] -0.00118202744 0.777777777778 0.222222222222 0 1.22094682844 0.860145465279 +acquired_cold_1 negative 294.090390927 793.176371384 0.967395122 [['294.0892089', 'C18H14O4', -0.0011820274399951813, {'H': '14', 'C': '18', 'O': '4', 'N': 0}]] -0.00118202744 0.777777777778 0.222222222222 0 1.9197156957E-06 0.860145465279 +acquired_cold_1 negative 294.090390927 793.176371384 0.967395122 [['294.0892089', 'C18H14O4', -0.0011820274399951813, {'H': '14', 'C': '18', 'O': '4', 'N': 0}]] -0.00118202744 0.777777777778 0.222222222222 0 1.9197156957E-06 0.860145465279 +acquired_cold_1 negative 302.111583255 527.36199144 4996657.344 [['302.1114009', 'C12H18N2O7', -0.00018235531598520538, {'H': '18', 'C': '12', 'O': '7', 'N': '2'}]] -0.000182355315985 1.5 0.583333333333 0.166666666667 9.91545368708 0.571887970775 +acquired_cold_1 negative 302.111583255 527.36199144 10651411.73 [['302.1114009', 'C12H18N2O7', -0.00018235531598520538, {'H': '18', 'C': '12', 'O': '7', 'N': '2'}]] -0.000182355315985 1.5 0.583333333333 0.166666666667 21.1368465836 0.571887970775 +acquired_cold_1 negative 302.111583255 527.36199144 10651411.73 [['302.1114009', 'C12H18N2O7', -0.00018235531598520538, {'H': '18', 'C': '12', 'O': '7', 'N': '2'}]] -0.000182355315985 1.5 0.583333333333 0.166666666667 21.1368465836 0.571887970775 +acquired_cold_1 negative 302.111583255 527.36199144 1.335892695 [['302.1114009', 'C12H18N2O7', -0.00018235531598520538, {'H': '18', 'C': '12', 'O': '7', 'N': '2'}]] -0.000182355315985 1.5 0.583333333333 0.166666666667 2.65096868491E-06 0.571887970775 +acquired_cold_1 negative 302.111583255 527.36199144 1.335892695 [['302.1114009', 'C12H18N2O7', -0.00018235531598520538, {'H': '18', 'C': '12', 'O': '7', 'N': '2'}]] -0.000182355315985 1.5 0.583333333333 0.166666666667 2.65096868491E-06 0.571887970775 +acquired_cold_1 negative 302.119547774 710.971694931 2654483.145 [['302.118591', 'C17H19ClN2O', -0.0009567739489853011, {'H': '19', 'C': '17', 'O': 1, 'N': '2'}]] -0.000956773948985 1.11764705882 0.0588235294118 0.117647058824 5.26760249409 0.771000122293 +acquired_cold_1 negative 302.119547774 710.971694931 3384058.056 [['302.118591', 'C17H19ClN2O', -0.0009567739489853011, {'H': '19', 'C': '17', 'O': 1, 'N': '2'}]] -0.000956773948985 1.11764705882 0.0588235294118 0.117647058824 6.71538362921 0.771000122293 +acquired_cold_1 negative 302.119547774 710.971694931 3384058.056 [['302.118591', 'C17H19ClN2O', -0.0009567739489853011, {'H': '19', 'C': '17', 'O': 1, 'N': '2'}]] -0.000956773948985 1.11764705882 0.0588235294118 0.117647058824 6.71538362921 0.771000122293 +acquired_cold_1 negative 302.119547774 710.971694931 1.509812566 [['302.118591', 'C17H19ClN2O', -0.0009567739489853011, {'H': '19', 'C': '17', 'O': 1, 'N': '2'}]] -0.000956773948985 1.11764705882 0.0588235294118 0.117647058824 2.99609830006E-06 0.771000122293 +acquired_cold_1 negative 302.119547774 710.971694931 1.509812566 [['302.118591', 'C17H19ClN2O', -0.0009567739489853011, {'H': '19', 'C': '17', 'O': 1, 'N': '2'}]] -0.000956773948985 1.11764705882 0.0588235294118 0.117647058824 2.99609830006E-06 0.771000122293 +acquired_cold_1 negative 308.105465693 675.903950207 3977736.064 [['308.104859', 'C19H16O4', -0.0006066931580335222, {'H': '16', 'C': '19', 'O': '4', 'N': 0}]] -0.000606693158034 0.842105263158 0.210526315789 0 7.8934885878 0.732971554259 +acquired_cold_1 negative 308.105465693 675.903950207 5012528.959 [['308.104859', 'C19H16O4', -0.0006066931580335222, {'H': '16', 'C': '19', 'O': '4', 'N': 0}]] -0.000606693158034 0.842105263158 0.210526315789 0 9.94694959577 0.732971554259 +acquired_cold_1 negative 308.105465693 675.903950207 5012528.959 [['308.104859', 'C19H16O4', -0.0006066931580335222, {'H': '16', 'C': '19', 'O': '4', 'N': 0}]] -0.000606693158034 0.842105263158 0.210526315789 0 9.94694959577 0.732971554259 +acquired_cold_1 negative 308.105465693 675.903950207 0.51717351 [['308.104859', 'C19H16O4', -0.0006066931580335222, {'H': '16', 'C': '19', 'O': '4', 'N': 0}]] -0.000606693158034 0.842105263158 0.210526315789 0 1.02628810293E-06 0.732971554259 +acquired_cold_1 negative 308.105465693 675.903950207 0.51717351 [['308.104859', 'C19H16O4', -0.0006066931580335222, {'H': '16', 'C': '19', 'O': '4', 'N': 0}]] -0.000606693158034 0.842105263158 0.210526315789 0 1.02628810293E-06 0.732971554259 +acquired_cold_1 negative 322.120765748 607.614859349 3208453.404 [['322.1205091', 'C20H18O4', -0.000256648160984696, {'H': '18', 'C': '20', 'O': '4', 'N': 0}], ['322.1198571', 'C12H22N2O6S', -0.0009086481609870134]] -0.000256648160985 0.9 0.2 0 6.36691070536 0.658916711038 +acquired_cold_1 negative 322.120765748 607.614859349 3811321.603 [['322.1205091', 'C20H18O4', -0.000256648160984696, {'H': '18', 'C': '20', 'O': '4', 'N': 0}], ['322.1198571', 'C12H22N2O6S', -0.0009086481609870134]] -0.000256648160985 0.9 0.2 0 7.56325283872 0.658916711038 +acquired_cold_1 negative 322.120765748 607.614859349 3811321.603 [['322.1205091', 'C20H18O4', -0.000256648160984696, {'H': '18', 'C': '20', 'O': '4', 'N': 0}], ['322.1198571', 'C12H22N2O6S', -0.0009086481609870134]] -0.000256648160985 0.9 0.2 0 7.56325283872 0.658916711038 +acquired_cold_1 negative 322.120765748 607.614859349 0.912302157 [['322.1205091', 'C20H18O4', -0.000256648160984696, {'H': '18', 'C': '20', 'O': '4', 'N': 0}], ['322.1198571', 'C12H22N2O6S', -0.0009086481609870134]] -0.000256648160985 0.9 0.2 0 1.81038825831E-06 0.658916711038 +acquired_cold_1 negative 322.120765748 607.614859349 0.912302157 [['322.1205091', 'C20H18O4', -0.000256648160984696, {'H': '18', 'C': '20', 'O': '4', 'N': 0}], ['322.1198571', 'C12H22N2O6S', -0.0009086481609870134]] -0.000256648160985 0.9 0.2 0 1.81038825831E-06 0.658916711038 +acquired_cold_1 negative 323.118294686 497.885341455 3896622.348 [['323.1191289', 'C16H21NO4S', 0.0008342138530110788, {'H': '21', 'C': '16', 'O': '4', 'N': 1}]] 0.000834213853011 1.3125 0.25 0.0625 7.73252511982 0.539922562159 +acquired_cold_1 negative 323.118294686 497.885341455 3936411.663 [['323.1191289', 'C16H21NO4S', 0.0008342138530110788, {'H': '21', 'C': '16', 'O': '4', 'N': 1}]] 0.000834213853011 1.3125 0.25 0.0625 7.81148372814 0.539922562159 +acquired_cold_1 negative 323.118294686 497.885341455 3936411.663 [['323.1191289', 'C16H21NO4S', 0.0008342138530110788, {'H': '21', 'C': '16', 'O': '4', 'N': 1}]] 0.000834213853011 1.3125 0.25 0.0625 7.81148372814 0.539922562159 +acquired_cold_1 negative 323.118294686 497.885341455 0.647258273 [['323.1191289', 'C16H21NO4S', 0.0008342138530110788, {'H': '21', 'C': '16', 'O': '4', 'N': 1}]] 0.000834213853011 1.3125 0.25 0.0625 1.28443056781E-06 0.539922562159 +acquired_cold_1 negative 323.118294686 497.885341455 0.647258273 [['323.1191289', 'C16H21NO4S', 0.0008342138530110788, {'H': '21', 'C': '16', 'O': '4', 'N': 1}]] 0.000834213853011 1.3125 0.25 0.0625 1.28443056781E-06 0.539922562159 +acquired_cold_1 negative 338.116069914 718.150649678 2037207.816 [['338.1154237', 'C20H18O5', -0.0006462136339564495, {'H': '18', 'C': '20', 'O': '5', 'N': 0}]] -0.000646213633956 0.9 0.25 0 4.04267060153 0.778785207166 +acquired_cold_1 negative 338.116069914 718.150649678 2219218.811 [['338.1154237', 'C20H18O5', -0.0006462136339564495, {'H': '18', 'C': '20', 'O': '5', 'N': 0}]] -0.000646213633956 0.9 0.25 0 4.40385638378 0.778785207166 +acquired_cold_1 negative 338.116069914 718.150649678 2219218.811 [['338.1154237', 'C20H18O5', -0.0006462136339564495, {'H': '18', 'C': '20', 'O': '5', 'N': 0}]] -0.000646213633956 0.9 0.25 0 4.40385638378 0.778785207166 +acquired_cold_1 negative 338.116069914 718.150649678 0.527531746 [['338.1154237', 'C20H18O5', -0.0006462136339564495, {'H': '18', 'C': '20', 'O': '5', 'N': 0}]] -0.000646213633956 0.9 0.25 0 1.0468431665E-06 0.778785207166 +acquired_cold_1 negative 338.116069914 718.150649678 0.527531746 [['338.1154237', 'C20H18O5', -0.0006462136339564495, {'H': '18', 'C': '20', 'O': '5', 'N': 0}]] -0.000646213633956 0.9 0.25 0 1.0468431665E-06 0.778785207166 +acquired_cold_1 negative 339.129143227 493.622288007 2168240.887 [['339.1297136', 'C24H20P', 0.0005703727180161877, {'H': '20', 'C': '24', 'O': 0, 'N': 0}]] 0.000570372718016 0.833333333333 0 0 4.30269490528 0.535299572589 +acquired_cold_1 negative 339.129143227 493.622288007 2845571.592 [['339.1297136', 'C24H20P', 0.0005703727180161877, {'H': '20', 'C': '24', 'O': 0, 'N': 0}]] 0.000570372718016 0.833333333333 0 0 5.64680172988 0.535299572589 +acquired_cold_1 negative 339.129143227 493.622288007 2845571.592 [['339.1297136', 'C24H20P', 0.0005703727180161877, {'H': '20', 'C': '24', 'O': 0, 'N': 0}]] 0.000570372718016 0.833333333333 0 0 5.64680172988 0.535299572589 +acquired_cold_1 negative 339.129143227 493.622288007 0.658826931 [['339.1297136', 'C24H20P', 0.0005703727180161877, {'H': '20', 'C': '24', 'O': 0, 'N': 0}]] 0.000570372718016 0.833333333333 0 0 1.30738761384E-06 0.535299572589 +acquired_cold_1 negative 339.129143227 493.622288007 0.658826931 [['339.1297136', 'C24H20P', 0.0005703727180161877, {'H': '20', 'C': '24', 'O': 0, 'N': 0}]] 0.000570372718016 0.833333333333 0 0 1.30738761384E-06 0.535299572589 +acquired_cold_1 negative 340.131453725 494.555890332 1420175.882 [['340.1310738', 'C20H20O5', -0.0003799254919840678, {'H': '20', 'C': '20', 'O': '5', 'N': 0}]] -0.000379925491984 1 0.25 0 2.81822170623 0.536312000387 +acquired_cold_1 negative 340.131453725 494.555890332 1535435.452 [['340.1310738', 'C20H20O5', -0.0003799254919840678, {'H': '20', 'C': '20', 'O': '5', 'N': 0}]] -0.000379925491984 1 0.25 0 3.04694480042 0.536312000387 +acquired_cold_1 negative 340.131453725 494.555890332 1535435.452 [['340.1310738', 'C20H20O5', -0.0003799254919840678, {'H': '20', 'C': '20', 'O': '5', 'N': 0}]] -0.000379925491984 1 0.25 0 3.04694480042 0.536312000387 +acquired_cold_1 negative 340.131453725 494.555890332 0.894222876 [['340.1310738', 'C20H20O5', -0.0003799254919840678, {'H': '20', 'C': '20', 'O': '5', 'N': 0}]] -0.000379925491984 1 0.25 0 1.77451141883E-06 0.536312000387 +acquired_cold_1 negative 340.131453725 494.555890332 0.894222876 [['340.1310738', 'C20H20O5', -0.0003799254919840678, {'H': '20', 'C': '20', 'O': '5', 'N': 0}]] -0.000379925491984 1 0.25 0 1.77451141883E-06 0.536312000387 +acquired_cold_1 negative 370.083995677 378.24091118 4783097.282 [['370.0850891', 'C18H19NaO5S', 0.0010934229910048998, {'H': '19', 'C': '18', 'O': '5', 'N': 0}]] 0.001093422991 1.05555555556 0.277777777778 0 9.49166138787 0.410176369685 +acquired_cold_1 negative 370.083995677 378.24091118 4394725.851 [['370.0850891', 'C18H19NaO5S', 0.0010934229910048998, {'H': '19', 'C': '18', 'O': '5', 'N': 0}]] 0.001093422991 1.05555555556 0.277777777778 0 8.72097036938 0.410176369685 +acquired_cold_1 negative 370.083995677 378.24091118 4394725.851 [['370.0850891', 'C18H19NaO5S', 0.0010934229910048998, {'H': '19', 'C': '18', 'O': '5', 'N': 0}]] 0.001093422991 1.05555555556 0.277777777778 0 8.72097036938 0.410176369685 +acquired_cold_1 negative 370.083995677 378.24091118 0.884518006 [['370.0850891', 'C18H19NaO5S', 0.0010934229910048998, {'H': '19', 'C': '18', 'O': '5', 'N': 0}]] 0.001093422991 1.05555555556 0.277777777778 0 1.75525290611E-06 0.410176369685 +acquired_cold_1 negative 370.083995677 378.24091118 0.884518006 [['370.0850891', 'C18H19NaO5S', 0.0010934229910048998, {'H': '19', 'C': '18', 'O': '5', 'N': 0}]] 0.001093422991 1.05555555556 0.277777777778 0 1.75525290611E-06 0.410176369685 +acquired_cold_1 negative 382.084659237 731.920207863 23077238.1 [['382.0850979', 'C18H20Cl2N2O3', 0.0004386629860277935, {'H': '20', 'C': '18', 'O': '3', 'N': '2'}], ['382.0859741', 'C12H18N2O12', 0.0013148629860211258]] 0.000438662986028 1.11111111111 0.166666666667 0.111111111111 45.7948724223 0.793717350204 +acquired_cold_1 negative 382.084659237 731.920207863 28403600.37 [['382.0850979', 'C18H20Cl2N2O3', 0.0004386629860277935, {'H': '20', 'C': '18', 'O': '3', 'N': '2'}], ['382.0859741', 'C12H18N2O12', 0.0013148629860211258]] 0.000438662986028 1.11111111111 0.166666666667 0.111111111111 56.3645982955 0.793717350204 +acquired_cold_1 negative 382.084659237 731.920207863 28403600.37 [['382.0850979', 'C18H20Cl2N2O3', 0.0004386629860277935, {'H': '20', 'C': '18', 'O': '3', 'N': '2'}], ['382.0859741', 'C12H18N2O12', 0.0013148629860211258]] 0.000438662986028 1.11111111111 0.166666666667 0.111111111111 56.3645982955 0.793717350204 +acquired_cold_1 negative 382.084659237 731.920207863 0.44612936 [['382.0850979', 'C18H20Cl2N2O3', 0.0004386629860277935, {'H': '20', 'C': '18', 'O': '3', 'N': '2'}], ['382.0859741', 'C12H18N2O12', 0.0013148629860211258]] 0.000438662986028 1.11111111111 0.166666666667 0.111111111111 8.8530685676E-07 0.793717350204 +acquired_cold_1 negative 382.084659237 731.920207863 0.44612936 [['382.0850979', 'C18H20Cl2N2O3', 0.0004386629860277935, {'H': '20', 'C': '18', 'O': '3', 'N': '2'}], ['382.0859741', 'C12H18N2O12', 0.0013148629860211258]] 0.000438662986028 1.11111111111 0.166666666667 0.111111111111 8.8530685676E-07 0.793717350204 +acquired_cold_1 negative 394.140159274 278.77561502 502303.5167 [['394.1416384', 'C23H22O6', 0.0014791258619766268, {'H': '22', 'C': '23', 'O': '6', 'N': 0}]] 0.00147912586198 0.95652173913 0.260869565217 0 0.996779829755 0.302313066476 +acquired_cold_1 negative 394.140159274 278.77561502 640046.7359 [['394.1416384', 'C23H22O6', 0.0014791258619766268, {'H': '22', 'C': '23', 'O': '6', 'N': 0}]] 0.00147912586198 0.95652173913 0.260869565217 0 1.27011986824 0.302313066476 +acquired_cold_1 negative 394.140159274 278.77561502 640046.7359 [['394.1416384', 'C23H22O6', 0.0014791258619766268, {'H': '22', 'C': '23', 'O': '6', 'N': 0}]] 0.00147912586198 0.95652173913 0.260869565217 0 1.27011986824 0.302313066476 +acquired_cold_1 negative 394.140159274 278.77561502 0.351733415 [['394.1416384', 'C23H22O6', 0.0014791258619766268, {'H': '22', 'C': '23', 'O': '6', 'N': 0}]] 0.00147912586198 0.95652173913 0.260869565217 0 6.97985902679E-07 0.302313066476 +acquired_cold_1 negative 394.140159274 278.77561502 0.351733415 [['394.1416384', 'C23H22O6', 0.0014791258619766268, {'H': '22', 'C': '23', 'O': '6', 'N': 0}]] 0.00147912586198 0.95652173913 0.260869565217 0 6.97985902679E-07 0.302313066476 +acquired_cold_1 negative 412.110813295 293.95244398 1 [['412.1124597', 'C21H21ClN4OS', 0.0016464053069853435, {'H': '21', 'C': '21', 'O': 1, 'N': '4'}]] 0.00164640530699 1 0.047619047619 0.190476190476 1.98441738235E-06 0.318771298312 +acquired_cold_1 negative 550.497401135 514.416576261 6239096.472 [['550.4961106', 'C35H66O4', -0.0012905353941050635, {'H': '66', 'C': '35', 'O': '4', 'N': 0}]] -0.00129053539411 1.88571428571 0.114285714286 0 12.3809714892 0.557849554397 +acquired_cold_1 negative 550.497401135 514.416576261 7036247.273 [['550.4961106', 'C35H66O4', -0.0012905353941050635, {'H': '66', 'C': '35', 'O': '4', 'N': 0}]] -0.00129053539411 1.88571428571 0.114285714286 0 13.962851395 0.557849554397 +acquired_cold_1 negative 550.497401135 514.416576261 7036247.273 [['550.4961106', 'C35H66O4', -0.0012905353941050635, {'H': '66', 'C': '35', 'O': '4', 'N': 0}]] -0.00129053539411 1.88571428571 0.114285714286 0 13.962851395 0.557849554397 +acquired_cold_1 negative 550.497401135 514.416576261 0.772187738 [['550.4961106', 'C35H66O4', -0.0012905353941050635, {'H': '66', 'C': '35', 'O': '4', 'N': 0}]] -0.00129053539411 1.88571428571 0.114285714286 0 1.53234276972E-06 0.557849554397 +acquired_cold_1 negative 550.497401135 514.416576261 0.772187738 [['550.4961106', 'C35H66O4', -0.0012905353941050635, {'H': '66', 'C': '35', 'O': '4', 'N': 0}]] -0.00129053539411 1.88571428571 0.114285714286 0 1.53234276972E-06 0.557849554397 +acquired_cold_1 negative 596.17292903 510.108375093 15190042.4 [['596.1741204', 'C27H32O15', 0.0011913696919236827, {'H': '32', 'C': '27', 'O': '15', 'N': 0}]] 0.00119136969192 1.18518518519 0.555555555556 0 30.1433841772 0.553177605217 +acquired_cold_1 negative 596.17292903 510.108375093 18748041.74 [['596.1741204', 'C27H32O15', 0.0011913696919236827, {'H': '32', 'C': '27', 'O': '15', 'N': 0}]] 0.00119136969192 1.18518518519 0.555555555556 0 37.2039399139 0.553177605217 +acquired_cold_1 negative 596.17292903 510.108375093 18748041.74 [['596.1741204', 'C27H32O15', 0.0011913696919236827, {'H': '32', 'C': '27', 'O': '15', 'N': 0}]] 0.00119136969192 1.18518518519 0.555555555556 0 37.2039399139 0.553177605217 +acquired_cold_1 negative 596.17292903 510.108375093 0.687629574 [['596.1741204', 'C27H32O15', 0.0011913696919236827, {'H': '32', 'C': '27', 'O': '15', 'N': 0}]] 0.00119136969192 1.18518518519 0.555555555556 0 1.36454407926E-06 0.553177605217 +acquired_cold_1 negative 596.17292903 510.108375093 0.687629574 [['596.1741204', 'C27H32O15', 0.0011913696919236827, {'H': '32', 'C': '27', 'O': '15', 'N': 0}]] 0.00119136969192 1.18518518519 0.555555555556 0 1.36454407926E-06 0.553177605217 +acquired_cold_2 negative 151.027252644 478.986287339 3325815.22 [['151.026943', 'C7H5NO3', -0.00030964440799152726, {'H': '5', 'C': '7', 'O': '3', 'N': 1}]] -0.000309644407992 0.714285714286 0.428571428571 0.142857142857 6.59980553305 0.519427832004 +acquired_cold_2 negative 153.043243309 295.704858962 31919972.08 [['153.0425931', 'C7H7NO3', -0.0006502092489881761, {'H': '7', 'C': '7', 'O': '3', 'N': 1}]] -0.000650209248988 1 0.428571428571 0.142857142857 63.3425474397 0.320671672371 +acquired_cold_2 negative 154.040185969 311.833276359 38314213.91 [['154.0394954', 'C4H11O4P', -0.0006905693499845711, {'H': '11', 'C': '4', 'O': '4', 'N': 0}]] -0.000690569349985 2.75 1 0 76.0313920741 0.338161836712 +acquired_cold_2 negative 162.089577556 152.040443946 2300163.677 [['162.0892089', 'C7H14O4', -0.00036865556100451613, {'H': '14', 'C': '7', 'O': '4', 'N': 0}]] -0.000368655561005 2 0.571428571429 0 4.56448478289 0.164877451116 +acquired_cold_2 negative 187.083592016 480.379795321 1558034.472 [['187.0844579', 'C8H13NO4', 0.0008658838970063698, {'H': '13', 'C': '8', 'O': '4', 'N': 1}]] 0.000865883897006 1.625 0.5 0.125 3.09179068854 0.520938995997 +acquired_cold_2 negative 189.078126744 439.409526095 13764096.58 [['189.0789786', 'C11H11NO2', 0.0008518564590076494, {'H': '11', 'C': '11', 'O': '2', 'N': 1}]] 0.000851856459008 1 0.181818181818 0.0909090909091 27.3137125057 0.476509544292 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'6', 'N': 1}]] 0.000982264890013 1.88888888889 0.666666666667 0.111111111111 0.0972410029765 0.0685799665755 +acquired_cold_2 negative 259.11587471 766.684498265 9577640.423 [['259.1168207', 'C10H17N3O5', 0.0009459897630108571, {'H': '17', 'C': '10', 'O': '5', 'N': '3'}]] 0.000945989763011 1.7 0.5 0.3 19.0060361373 0.831416842804 +acquired_cold_2 negative 266.073586235 464.47406321 198352.8285 [['266.072513', 'C12H14N2O3S', -0.0010732350889952613, {'H': '14', 'C': '12', 'O': '3', 'N': '2'}]] -0.001073235089 1.16666666667 0.25 0.166666666667 0.393614800714 0.503690318602 +acquired_cold_2 negative 266.117786327 361.247668059 1200780.808 [['266.1175552', 'C17H16NO2', -0.00023112667497571238, {'H': '16', 'C': '17', 'O': '2', 'N': 1}], ['266.1167611', 'C15H14N4O', -0.0010252266749830596]] -0.000231126674976 0.941176470588 0.117647058824 0.0588235294118 2.38285030779 0.391748361063 +acquired_cold_2 negative 270.113722076 344.97883301 5722491.754 [['270.1135056', 'C13H19ClN2O2', -0.00021647569400329303, {'H': '19', 'C': '13', 'O': '2', 'N': '2'}]] -0.000216475694003 1.46153846154 0.153846153846 0.153846153846 11.355812107 0.374105923394 +acquired_cold_2 negative 276.073473663 531.081953388 3200868.478 [['276.0721768', 'C11H11F3N2O3', -0.0012968625699727454, {'H': '11', 'C': '11', 'O': '3', 'N': '2'}]] -0.00129686256997 1 0.272727272727 0.181818181818 6.35185904636 0.575922014798 +acquired_cold_2 negative 278.108713375 768.482729939 2447200.06 [['278.1095504', 'C22H14', 0.0008370253290195251, {'H': '14', 'C': '22', 'O': 0, 'N': 0}], ['278.1073576', 'C16H19ClO2', -0.0013557746709693674]] 0.00083702532902 0.636363636364 0 0 4.85626633715 0.833366901927 +acquired_cold_2 negative 285.10456312 548.790566947 5561833.162 [['285.1034788', 'C13H19NO4S', -0.0010843199110013302, {'H': '19', 'C': '13', 'O': '4', 'N': 1}]] -0.001084319911 1.46153846154 0.307692307692 0.0769230769231 11.0369984044 0.595125793679 +acquired_cold_2 negative 294.090390927 793.176371384 659869.3861 [['294.0892089', 'C18H14O4', -0.0011820274399951813, {'H': '14', 'C': '18', 'O': '4', 'N': 0}]] -0.00118202744 0.777777777778 0.222222222222 0 1.30945627986 0.860145465279 +acquired_cold_2 negative 302.111583255 527.36199144 10989905.22 [['302.1114009', 'C12H18N2O7', -0.00018235531598520538, {'H': '18', 'C': '12', 'O': '7', 'N': '2'}]] -0.000182355315985 1.5 0.583333333333 0.166666666667 21.8085589489 0.571887970775 +acquired_cold_2 negative 302.119547774 710.971694931 3768367.354 [['302.118591', 'C17H19ClN2O', -0.0009567739489853011, {'H': '19', 'C': '17', 'O': 1, 'N': '2'}]] -0.000956773948985 1.11764705882 0.0588235294118 0.117647058824 7.47801368036 0.771000122293 +acquired_cold_2 negative 308.105465693 675.903950207 5183377.143 [['308.104859', 'C19H16O4', -0.0006066931580335222, {'H': '16', 'C': '19', 'O': '4', 'N': 0}]] -0.000606693158034 0.842105263158 0.210526315789 0 10.2859837018 0.732971554259 +acquired_cold_2 negative 322.120765748 607.614859349 3871299.124 [['322.1205091', 'C20H18O4', -0.000256648160984696, {'H': '18', 'C': '20', 'O': '4', 'N': 0}], ['322.1198571', 'C12H22N2O6S', -0.0009086481609870134]] -0.000256648160985 0.9 0.2 0 7.68227327394 0.658916711038 +acquired_cold_2 negative 323.118294686 497.885341455 4459770.377 [['323.1191289', 'C16H21NO4S', 0.0008342138530110788, {'H': '21', 'C': '16', 'O': '4', 'N': 1}]] 0.000834213853011 1.3125 0.25 0.0625 8.85004585741 0.539922562159 +acquired_cold_2 negative 338.116069914 718.150649678 2151095.928 [['338.1154237', 'C20H18O5', -0.0006462136339564495, {'H': '18', 'C': '20', 'O': '5', 'N': 0}]] -0.000646213633956 0.9 0.25 0 4.26867215062 0.778785207166 +acquired_cold_2 negative 339.129143227 493.622288007 3117280.627 [['339.1297136', 'C24H20P', 0.0005703727180161877, {'H': '20', 'C': '24', 'O': 0, 'N': 0}]] 0.000570372718016 0.833333333333 0 0 6.18598586188 0.535299572589 +acquired_cold_2 negative 340.131453725 494.555890332 1487278.708 [['340.1310738', 'C20H20O5', 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'C35H66O4', -0.0012905353941050635, {'H': '66', 'C': '35', 'O': '4', 'N': 0}]] -0.00129053539411 1.88571428571 0.114285714286 0 13.82332585 0.557849554397 +acquired_cold_2 negative 596.17292903 510.108375093 19734855.43 [['596.1741204', 'C27H32O15', 0.0011913696919236827, {'H': '32', 'C': '27', 'O': '15', 'N': 0}]] 0.00119136969192 1.18518518519 0.555555555556 0 39.1621901534 0.553177605217 +acquired_cold_3 negative 151.027252644 478.986287339 2740044.015 [['151.026943', 'C7H5NO3', -0.00030964440799152726, {'H': '5', 'C': '7', 'O': '3', 'N': 1}]] -0.000309644407992 0.714285714286 0.428571428571 0.142857142857 5.43739097177 0.519427832004 +acquired_cold_3 negative 153.043243309 295.704858962 31961428.2 [['153.0425931', 'C7H7NO3', -0.0006502092489881761, {'H': '7', 'C': '7', 'O': '3', 'N': 1}]] -0.000650209248988 1 0.428571428571 0.142857142857 63.4248136848 0.320671672371 +acquired_cold_3 negative 154.040185969 311.833276359 39221156.6 [['154.0394954', 'C4H11O4P', -0.0006905693499845711, {'H': '11', 'C': '4', 'O': '4', 'N': 0}]] -0.000690569349985 2.75 1 0 77.8311449129 0.338161836712 +acquired_cold_3 negative 162.089577556 152.040443946 1895535.866 [['162.0892089', 'C7H14O4', -0.00036865556100451613, {'H': '14', 'C': '7', 'O': '4', 'N': 0}]] -0.000368655561005 2 0.571428571429 0 3.76153432136 0.164877451116 +acquired_cold_3 negative 187.083592016 480.379795321 1593160.903 [['187.0844579', 'C8H13NO4', 0.0008658838970063698, {'H': '13', 'C': '8', 'O': '4', 'N': 1}]] 0.000865883897006 1.625 0.5 0.125 3.16149618879 0.520938995997 +acquired_cold_3 negative 189.078126744 439.409526095 14864969.33 [['189.0789786', 'C11H11NO2', 0.0008518564590076494, {'H': '11', 'C': '11', 'O': '2', 'N': 1}]] 0.000851856459008 1 0.181818181818 0.0909090909091 29.4983035265 0.476509544292 +acquired_cold_3 negative 193.057748469 513.214176912 2383075.433 [['193.0586371', 'C6H11NO6', 0.0008886309830131722, {'H': '11', 'C': '6', 'O': '6', 'N': 1}]] 0.000888630983013 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[['219.0531578', 'C11H9NO4', 0.0006995918140262347, {'H': '9', 'C': '11', 'O': '4', 'N': 1}]] 0.000699591814026 0.818181818182 0.363636363636 0.0909090909091 1097.42898189 0.491107569216 +acquired_cold_3 negative 230.093410186 75.4572130113 1460506.566 [['230.0942943', 'C14H14O3', 0.0008841138660216075, {'H': '14', 'C': '14', 'O': '3', 'N': 0}]] 0.000884113866022 1 0.214285714286 0 2.89825461661 0.0818281808887 +acquired_cold_3 negative 235.047160668 530.800481028 23564359.1 [['235.0480724', 'C11H9NO5', 0.0009117316849938106, {'H': '9', 'C': '11', 'O': '5', 'N': 1}]] 0.000911731684994 0.818181818182 0.454545454545 0.0909090909091 46.761523802 0.575616777297 +acquired_cold_3 negative 235.104605035 63.240476447 16485.79667 [['235.1055873', 'C9H17NO6', 0.0009822648900126296, {'H': '17', 'C': '9', 'O': '6', 'N': 1}]] 0.000982264890013 1.88888888889 0.666666666667 0.111111111111 0.0327147014738 0.0685799665755 +acquired_cold_3 negative 259.11587471 766.684498265 8711674.217 [['259.1168207', 'C10H17N3O5', 0.0009459897630108571, {'H': '17', 'C': '10', 'O': '5', 'N': '3'}]] 0.000945989763011 1.7 0.5 0.3 17.2875977456 0.831416842804 +acquired_cold_3 negative 266.073586235 464.47406321 29070.47086 [['266.072513', 'C12H14N2O3S', -0.0010732350889952613, {'H': '14', 'C': '12', 'O': '3', 'N': '2'}]] -0.001073235089 1.16666666667 0.25 0.166666666667 0.0576879476877 0.503690318602 +acquired_cold_3 negative 266.117786327 361.247668059 2092002.188 [['266.1175552', 'C17H16NO2', -0.00023112667497571238, {'H': '16', 'C': '17', 'O': '2', 'N': 1}], ['266.1167611', 'C15H14N4O', -0.0010252266749830596]] -0.000231126674976 0.941176470588 0.117647058824 0.0588235294118 4.15140550578 0.391748361063 +acquired_cold_3 negative 270.113722076 344.97883301 5262239.426 [['270.1135056', 'C13H19ClN2O2', -0.00021647569400329303, {'H': '19', 'C': '13', 'O': '2', 'N': '2'}]] -0.000216475694003 1.46153846154 0.153846153846 0.153846153846 10.442479387 0.374105923394 +acquired_cold_3 negative 276.073473663 531.081953388 2861737.795 [['276.0721768', 'C11H11F3N2O3', -0.0012968625699727454, {'H': '11', 'C': '11', 'O': '3', 'N': '2'}]] -0.00129686256997 1 0.272727272727 0.181818181818 5.67888222412 0.575922014798 +acquired_cold_3 negative 278.108713375 768.482729939 2667687.94 [['278.1095504', 'C22H14', 0.0008370253290195251, {'H': '14', 'C': '22', 'O': 0, 'N': 0}], ['278.1073576', 'C16H19ClO2', -0.0013557746709693674]] 0.00083702532902 0.636363636364 0 0 5.29380631882 0.833366901927 +acquired_cold_3 negative 285.10456312 548.790566947 5828516.081 [['285.1034788', 'C13H19NO4S', -0.0010843199110013302, {'H': '19', 'C': '13', 'O': '4', 'N': 1}]] -0.001084319911 1.46153846154 0.307692307692 0.0769230769231 11.5662086244 0.595125793679 +acquired_cold_3 negative 294.090390927 793.176371384 728113.6238 [['294.0892089', 'C18H14O4', -0.0011820274399951813, {'H': '14', 'C': '18', 'O': '4', 'N': 0}]] -0.00118202744 0.777777777778 0.222222222222 0 1.44488133139 0.860145465279 +acquired_cold_3 negative 302.111583255 527.36199144 15967672.61 [['302.1114009', 'C12H18N2O7', -0.00018235531598520538, {'H': '18', 'C': '12', 'O': '7', 'N': '2'}]] -0.000182355315985 1.5 0.583333333333 0.166666666667 31.6865270829 0.571887970775 +acquired_cold_3 negative 302.119547774 710.971694931 3729323.669 [['302.118591', 'C17H19ClN2O', -0.0009567739489853011, {'H': '19', 'C': '17', 'O': 1, 'N': '2'}]] -0.000956773948985 1.11764705882 0.0588235294118 0.117647058824 7.40053471317 0.771000122293 +acquired_cold_3 negative 308.105465693 675.903950207 5876473.67 [['308.104859', 'C19H16O4', -0.0006066931580335222, {'H': '16', 'C': '19', 'O': '4', 'N': 0}]] -0.000606693158034 0.842105263158 0.210526315789 0 11.6613764977 0.732971554259 +acquired_cold_3 negative 322.120765748 607.614859349 4354212.283 [['322.1205091', 'C20H18O4', -0.000256648160984696, {'H': '18', 'C': '20', 'O': '4', 'N': 0}], ['322.1198571', 'C12H22N2O6S', -0.0009086481609870134]] -0.000256648160985 0.9 0.2 0 8.64057454082 0.658916711038 +acquired_cold_3 negative 323.118294686 497.885341455 3452842.266 [['323.1191289', 'C16H21NO4S', 0.0008342138530110788, {'H': '21', 'C': '16', 'O': '4', 'N': 1}]] 0.000834213853011 1.3125 0.25 0.0625 6.85188021116 0.539922562159 +acquired_cold_3 negative 338.116069914 718.150649678 2469352.688 [['338.1154237', 'C20H18O5', -0.0006462136339564495, {'H': '18', 'C': '20', 'O': '5', 'N': 0}]] -0.000646213633956 0.9 0.25 0 4.90022639722 0.778785207166 +acquired_cold_3 negative 339.129143227 493.622288007 3251193.264 [['339.1297136', 'C24H20P', 0.0005703727180161877, {'H': '20', 'C': '24', 'O': 0, 'N': 0}]] 0.000570372718016 0.833333333333 0 0 6.45172442646 0.535299572589 +acquired_cold_3 negative 340.131453725 494.555890332 1698851.767 [['340.1310738', 'C20H20O5', -0.0003799254919840678, {'H': '20', 'C': '20', 'O': '5', 'N': 0}]] -0.000379925491984 1 0.25 0 3.37123097647 0.536312000387 +acquired_cold_3 negative 370.083995677 378.24091118 3613147.434 [['370.0850891', 'C18H19NaO5S', 0.0010934229910048998, {'H': '19', 'C': '18', 'O': '5', 'N': 0}]] 0.001093422991 1.05555555556 0.277777777778 0 7.16999257302 0.410176369685 +acquired_cold_3 negative 382.084659237 731.920207863 32658497.21 [['382.0850979', 'C18H20Cl2N2O3', 0.0004386629860277935, {'H': '20', 'C': '18', 'O': '3', 'N': '2'}], ['382.0859741', 'C12H18N2O12', 0.0013148629860211258]] 0.000438662986028 1.11111111111 0.166666666667 0.111111111111 64.8080895449 0.793717350204 +acquired_cold_3 negative 394.140159274 278.77561502 814744.5814 [['394.1416384', 'C23H22O6', 0.0014791258619766268, {'H': '22', 'C': '23', 'O': '6', 'N': 0}]] 0.00147912586198 0.95652173913 0.260869565217 0 1.61679330951 0.302313066476 +acquired_cold_3 negative 550.497401135 514.416576261 7903708.657 [['550.4961106', 'C35H66O4', -0.0012905353941050635, {'H': '66', 'C': '35', 'O': '4', 'N': 0}]] -0.00129053539411 1.88571428571 0.114285714286 0 15.684256844 0.557849554397 +acquired_cold_3 negative 596.17292903 510.108375093 21319227.41 [['596.1741204', 'C27H32O15', 0.0011913696919236827, {'H': '32', 'C': '27', 'O': '15', 'N': 0}]] 0.00119136969192 1.18518518519 0.555555555556 0 42.3062454507 0.553177605217